diff --git a/.gitignore b/.gitignore
index f2c937258d13856d51983177fe7f03a5e166ed8d..2f297651948a3b98fc2d63ab97c9d600c5b9b23c 100644
--- a/.gitignore
+++ b/.gitignore
@@ -14,4 +14,10 @@ dist/
# stuff that is generated by Sphinx
doc/build/*
-doc/source/about/credits.rst
\ No newline at end of file
+doc/source/about/credits.rst
+
+#pylint options
+.pylintrc
+
+#tmpdir
+.tmpdir
\ No newline at end of file
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
index 8e319e1fe2d3670a68f3402f9b68fcfd17afafbe..d0bb0bc6e60094d1ed78f00ce92de9b39bca4e0d 100644
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@@ -32,7 +32,7 @@ stages:
########################################
.build:
- script:
+ script:
- conda init bash
- source /root/.bashrc
- conda create --name $ENV_NAME python=$VERSION -y
@@ -41,7 +41,7 @@ stages:
stage: test
script:
- !reference [.build, script]
- # PLUMED needs to be imported to test all modules & the simplest way to
+ # PLUMED needs to be imported to test all modules & the simplest way to
# install it is via conda
# using the libmamba solver speeds up installation of the other packages
- conda install -n base conda-libmamba-solver -y
@@ -56,7 +56,7 @@ test:pytest-3.10:
extends: [.test, .env-test-3.10]
rules:
- if: $CI_PIPELINE_SOURCE == "merge_request_event"
-
+
test:pytest-3.11:
extends: [.test, .env-test-3.11]
rules:
@@ -76,9 +76,10 @@ pages:
stage: doc
script:
- !reference [.build, script]
+ # install our own somesy fork to allow the removal of email adresses
+ - python -m pip install git+https://gitlab-ci-token:${CI_JOB_TOKEN}@git-ce.rwth-aachen.de/ltt/molthermo/tools/somesy.git
# install doc mode only (i.e. no plumed and no pytest)
- python -m pip install -e . "chemtrayzer[doc]"
- - conda install -c conda-forge sphinx_rtd_theme myst-parser -y
- cd doc
- sphinx-build -M html source/ build/
- cp -r build/html/* ../public
@@ -86,5 +87,4 @@ pages:
paths:
- public
rules:
- - if: $CI_COMMIT_BRANCH == "develop"
- - if: $CI_COMMIT_BRANCH == "main"
+ - if: $CI_COMMIT_BRANCH == "$DOC_BRANCH"
diff --git a/CHANGELOG.md b/CHANGELOG.md
index c575c9e924d9fd947491542376486e689ecb7ab7..000bc5b3dd2a79768c03e3a27a297f81efe9bc68 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,6 +1,24 @@
# Changelog
-## 3.0.0b (2024-04-10)
+## 3.0.0.b3 (2024-09-18)
+
+### Fixed
+
+- Bug in reaction detection mechanism.
+
+### Added
+
+- Lammps trajectories can be analyzed via `chemtrayzer analyze`.
+- Jobs can also be executed locally without SLURM using `--jobsystem`.
+
+
+## 3.0.0b2 (2024-05-07)
+
+### Fixed
+
+- Allow executing `chemtrayzer` when pytest is not installed
+
+## 3.0.0b0 (2024-04-10)
This is a Python 3 implementation of ChemTraYzer.
Please note that this is a beta version and not all features from the last version (ChemTraYzer 2.1) have been added yet.
@@ -17,7 +35,7 @@ Those and more features will be released in the future.
### Changed
- Filtering of recrossing reactions. The recrossing detection is now based on lifetimes of molecules:
-reactions are filtered out when products are short-lived and react back to the respective reactants.
+reactions are filtered out when products are short-lived and react back to the respective reactants.
In the same way, short-lived intermediates are filtered out, and only long-lived products are shown.
The threshold for short lifetimes is a global parameter for all molecules.
diff --git a/CITATION.cff b/CITATION.cff
index 57901ec4d54af12eb5104393bcdd355f26ddd136..9708909ef59dd64bd44d77db8bbb6e3701467c86 100644
--- a/CITATION.cff
+++ b/CITATION.cff
@@ -3,7 +3,7 @@ message: If you use this software, please cite it using these metadata.
type: software
title: ChemTraYzer
abstract: Reaction models from molecular dynamics simulations.
-version: 3.0.0b2
+version: 3.0.0b3
keywords:
- molecular dynamics
- reaction mechanism
@@ -14,29 +14,28 @@ keywords:
- reaction network
- reaction kinetics
authors:
-- family-names: Chair
- given-names: Ilias
-- family-names: Kopp
- orcid: https://orcid.org/0000-0001-8147-3464
+- given-names: Ilias
+ family-names: Chair
+- orcid: https://orcid.org/0000-0001-8147-3464
given-names: Wassja
+ family-names: Kopp
- family-names: Leonhard
orcid: https://orcid.org/0000-0001-6231-6957
given-names: Kai
- family-names: Papusha
- orcid: https://orcid.org/0009-0000-8580-4777
given-names: Maxim
+ orcid: https://orcid.org/0009-0000-8580-4777
- orcid: https://orcid.org/0000-0001-9032-628X
given-names: Felix
family-names: Schmalz
-- family-names: Solbach
+- given-names: Florian
+ family-names: Solbach
orcid: https://orcid.org/0000-0003-1923-3747
- given-names: Florian
contact:
- email: chemtrayzer@ltt.rwth-aachen.de
- family-names: ChemTraYzer Authors
- given-names: The
+ name: The ChemTraYzer Maintainers
identifiers:
- type: doi
- value: 10.5281/zenodo.10954963
+ value: 10.5281/zenodo.13785637
license: MIT
repository-code: https://git-ce.rwth-aachen.de/ltt/chemtrayzer/
diff --git a/README.md b/README.md
index cd1452cae14e3738752c1e25b6c15c62aa7fe532..3b7c92877364664dbf0e2cc82620d5ec26d9f111 100644
--- a/README.md
+++ b/README.md
@@ -2,4 +2,6 @@
Documentation: https://ltt.pages.git-ce.rwth-aachen.de/ChemTraYzer/
-Versions older than 3.0 can be found [on sourceforge](https://sourceforge.net/projects/chemtrayzer/)
+Versions 1.X can be found [on sourceforge](https://sourceforge.net/projects/chemtrayzer/) while
+version 2 is implemented as [AMS Workflow](https://www.scm.com/doc/Workflows/ChemTraYzer2/ChemTraYzer2.html).
+
diff --git a/codemeta.json b/codemeta.json
index fe49cc6d997c26cbba9d0b43315f5d317614485c..6fec37392ea5f06d4050b249dd9f95055d287877 100644
--- a/codemeta.json
+++ b/codemeta.json
@@ -46,7 +46,7 @@
],
"name": "ChemTraYzer",
"description": "Reaction models from molecular dynamics simulations.",
- "version": "3.0.0b2",
+ "version": "3.0.0b3",
"keywords": [
"molecular dynamics",
"reaction mechanism",
@@ -59,9 +59,8 @@
],
"maintainer": [
{
- "@type": "Person",
- "givenName": "The",
- "familyName": "ChemTraYzer Authors",
+ "@type": "Organization",
+ "name": "Institute of Technical Thermodynamics, RWTH Aachen University",
"email": "chemtrayzer@ltt.rwth-aachen.de"
}
],
@@ -72,9 +71,8 @@
"buildInstructions": "https://ltt.pages.git-ce.rwth-aachen.de/chemtrayzer/",
"contributor": [
{
- "@type": "Person",
- "givenName": "The",
- "familyName": "ChemTraYzer Authors",
+ "@type": "Organization",
+ "name": "Institute of Technical Thermodynamics, RWTH Aachen University",
"email": "chemtrayzer@ltt.rwth-aachen.de"
}
]
diff --git a/doc/source/_templates/credits_tmpl.rst b/doc/source/_templates/credits_tmpl.rst
index 370bbe4e576f22208dc47dd521de0c273797b33e..3cedf92979c80a24517a594475c34c5799a41f51 100644
--- a/doc/source/_templates/credits_tmpl.rst
+++ b/doc/source/_templates/credits_tmpl.rst
@@ -1,4 +1,4 @@
-.. DO NOT EDIT credits.rst AS IT WILL BE OVERRIDDEN! ONLY EDIT credits_tmpl.rst
+.. DO NOT EDIT credits.rst AS IT WILL BE OVERRIDDEN! ONLY EDIT credits_tmpl.rst
..
.. This template is used to generate the credits.rst file with author
.. information and references to relevant literature.
@@ -28,23 +28,25 @@ Acknowledgements
------------------------------
- The functionality to convert molecular graphs to RDKit Molecule objects was adapted from [XYZ2MOL24]_.
-- The authors gratefully acknowledge funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany’s Excellence Strategy - Cluster of Excellence 2186 “The Fuel Science Center” ID: 390919832
+- The authors gratefully acknowledge funding by the Deutsche
+Forschungsgemeinschaft (DFG, German Research Foundation)
+under Germany’s Excellence Strategy - Cluster of Excellence
+2186 “The Fuel Science Center” ID: 390919832
- This work was funded by the Deutsche Forschungsgemeinschaft (DFG, German
Research Foundation) under grant LE 2221/15-1 and project 500728527
Authors of ChemTraYzer
-----------------------------------------
-
Authors
^^^^^^^^^^^^
.. authors are collected in somesy.toml and inserted here via the conf.py file
{% for p in project.authors() %}
{%- set contr_desc = p.contribution or "" -%}
- - {{ p.full_name }}{% if not p.email.endswith("@example.org") or p.orcid != none %}{#
- #} ({% if not p.email.endswith("@example.org") %}\ `e-mail <mailto:{{p.email}}>`__{% endif %}{#
- #}{% if not p.email.endswith("@example.org") and p.orcid != none %}, {% endif %}{#
+ - {{ p.full_name }}{% if p.email != none or p.orcid != none %}{#
+ #} ({% if p.email != none %}\ `e-mail <mailto:{{p.email}}>`__{% endif %}{#
+ #}{% if p.email != none and p.orcid != none %}, {% endif %}{#
#}{% if p.orcid != none %}\ `ORCID <{{ p.orcid }}>`__{% endif %}){#
#}{% endif %}{#
#}{% if contr_desc %}:{% set contr_items = contr_desc.split(';') %}
@@ -60,7 +62,7 @@ Authors
License
------------------------------
-This project and its documentation are licensed under the MIT License. See the `LICENSE.md file <{{project.repository}}LICENSE.md>`_ for details.
+This project and its documentation are licensed under the MIT License. See the `LICENSE.md file <{{project.repository}}-/blob/main/LICENSE.md>`_ for details.
References
@@ -82,7 +84,7 @@ References
.. @misc{chemtrayzer,
.. author = {{ "{" }}{% for p in project.authors() %}{{ p.family_names }}, {{ p.given_names }}{{" and " if not loop.last else "" }}{% endfor %}{{ "}" }},
-.. doi = {% raw %}{${DOI}}{% endraw %},
+.. doi = {% raw %}{${DOI}}{% endraw %},
.. title = {{ "{" }}{{ project.name }} (version {{ project.version }}){{ "}" }},
.. url = {{ "{" }}{{ project.repository }}{{ "}" }},
.. }
diff --git a/doc/source/conf.py b/doc/source/conf.py
index ab9ee42345a71469f0bdf0a61217ba955a064dfa..86c2ab5c5ee196785b41e525dcd6ad24bdc4d91b 100644
--- a/doc/source/conf.py
+++ b/doc/source/conf.py
@@ -49,14 +49,14 @@ def create_credit():
# fill the credits.rst file with project metadata
somesy_fill(template_file=CREDITS_TMPL, input_file=SOMESY_TOML,
output_file=CREDITS_RST)
-
+
with open(CREDITS_RST, 'r', encoding='utf-8') as f:
citation_rst = f.read()
citation_rst = Template(citation_rst).substitute(DOI=doi)
with open(CREDITS_RST, 'w', encoding='utf-8') as f:
f.write(citation_rst)
-
+
create_credit()
# -- General configuration ------------------------------------------------
@@ -254,5 +254,3 @@ autodoc_mock_imports = ["plumed", "pytest"]
# Show todoss
todo_include_todos = True
-
-
diff --git a/doc/source/index.rst b/doc/source/index.rst
index f250f3f3ee1cf53fcbc217e3750256765018daba..e18d14110b6848814a5b147d9d3286f693a4c6cd 100644
--- a/doc/source/index.rst
+++ b/doc/source/index.rst
@@ -20,7 +20,6 @@ ChemTraYzer - Chemical Trajectory AnalYzer
reference/engine
reference/core
- reference/qm
reference/jobs
reference/models
reference/reaction_sampling
@@ -33,12 +32,16 @@ ChemTraYzer - Chemical Trajectory AnalYzer
about/credits
-.. note:: This version of ChemTraYzer is currently under development.
+
+.. note::
+
+ ChemTraYzer 3 is currently in beta version. We have not extensively tested
+ this implementation on real systems. We do not provide a warranty of any
+ kind.
.. note:: This documentation is also under development:
- .. todolist::
Indices and tables
diff --git a/doc/source/quick-start.rst b/doc/source/quick-start.rst
index 23983cfbdd662af48ae749199948f72a6857e9d9..0c625eb1ac3efb28a274836a23c04f39b7ba81da 100644
--- a/doc/source/quick-start.rst
+++ b/doc/source/quick-start.rst
@@ -5,11 +5,11 @@ Quickstart Guide
.. code-block:: console
- pip install chemtrayzer --index-url https://git-ce.rwth-aachen.de/api/v4/projects/19612/packages/pypi/simple
+ pip install chemtrayzer
For more information, e.g. on prerequisites, see the :ref:`installation instructions <installation>`.
-2. Copy the contents of the example configuration file into `config.toml` and
+2. Copy the contents of the example configuration file into `config.toml` and
edit them as needed:
.. literalinclude:: ../../examples/quick_start/config.toml
@@ -21,19 +21,24 @@ edit them as needed:
a. To run an MD simulation with ten oxygen molecules and a single organic molecule defined in a file called `my_molecule.xyz` and analyze it run
.. code-block:: console
-
- chemtrayzer runmd --config config.toml --loglevel info -l log.txt -o out.json -c "InChI=1S/O2/c1-2" 10 ./my_molecule.xyz 1 -- workspace/
- b. Alternatively, you can run an MD simulation using a given structure for the simulation box in a file named `my_box.xyz` and analyze it
+ chemtrayzer runmd --config config.toml --loglevel info -l log.txt -o_json out.json -c "InChI=1S/O2/c1-2" 10 ./my_molecule.xyz 1 -- workspace/
+ b. Alternatively, you can run an MD simulation using a given structure for the simulation box in a file named `my_box.xyz` and analyze it
.. code-block:: console
-
- chemtrayzer runmd --config config.toml --loglevel info -l log.txt -o out.json -g my_box.xyz workspace/
+
+ chemtrayzer runmd --config config.toml --loglevel info -l log.txt -o_json out.json -g my_box.xyz workspace/
c. Or, you could simply analyze a trajectory stored in `my_traj.rkf`
.. code-block:: console
-
- chemtrayzer analyze --config config.toml --loglevel info -o out.json -t my_traj.rkf workspace/
+ chemtrayzer analyze --config config.toml --loglevel info -o_json out.json -t my_traj.rkf -- workspace/
+
+ For LAMMPS trajectories, you need to make sure that you have one
+ file called `custom.dmp` containing atom type, x, y, and z coordinates. and a file called `bond.dmp` containg the bond orders (created using the LAMMPS fix `fix bnd all reax/c/bonds ${sampling_freq} bond.dmp`). Also, for the analysis of LAMMPS trajectories you need to provide the number of steps, the box vectors, periodic boundary conditions, sampling/write out frequency as well as the time step in the `config.toml`. For AMS trajectories, this information is read from the \*.rkf file.
+
+ .. code-block:: console
+
+ chemtrayzer analyze --config config.toml --loglevel debug -o_json out.json -t custom.dmp bond.dmp -- workspace/
diff --git a/doc/source/reference/core.rst b/doc/source/reference/core.rst
index 6b4a8af354623747783ae35316e1c251d656301e..6ac6a9e864a2f7c1e2c898b43d6ebb1531e0ae05 100644
--- a/doc/source/reference/core.rst
+++ b/doc/source/reference/core.rst
@@ -42,6 +42,7 @@ core.graph
.. automodule:: chemtrayzer.core.graph
:members:
:show-inheritance:
+ :inherited-members:
core.kinetics
-----------------
@@ -62,5 +63,4 @@ core.md
.. automodule:: chemtrayzer.core.md
:members:
- :show-inheritance:
-
+ :show-inheritance:
\ No newline at end of file
diff --git a/doc/source/usage.rst b/doc/source/usage.rst
index 8817e7e29fd715c47646ccc30191a59393a5f72d..5f4bd019bbd9530125c751970bb8f676b3f55411 100644
--- a/doc/source/usage.rst
+++ b/doc/source/usage.rst
@@ -16,8 +16,7 @@ We recommend that you set up a separate Python environment for ChemTraYzer as de
.. code-block:: console
- pip install chemtrayzer --index-url https://git-ce.rwth-aachen.de/api/v4/projects/19612/packages/pypi/simple
-
+ pip install chemtrayzer
Create an environment
diff --git a/examples/command_line_interface/config.py b/examples/command_line_interface/config.py
deleted file mode 100644
index d42e86f5843f2e8eb81795a37498c24623269626..0000000000000000000000000000000000000000
--- a/examples/command_line_interface/config.py
+++ /dev/null
@@ -1,22 +0,0 @@
-from chemtrayzer.core.lot import QCMethod
-from chemtrayzer.core.lot import basis_sets
-
-python_exec = 'source /home/ti102149/.zshrc\n'\
- 'conda activate CTY\n'\
- 'python'
-
-# command to execute Gaussian
-gaussian = 'module load Gaussian\ng16'
-# you could also use ORCA
-# orca = 'module load ORCA\norca'
-
-# options for geometry optimization
-method = QCMethod.TPSS_D3BJ
-basis_set = basis_sets['def2-SVP']
-
-# options for SPE calculation
-spe_method = QCMethod.TPSS_D3BJ
-spe_basis_set = basis_sets['def2-TZVP']
-
-# database
-species_db = 'species.sqlite'
diff --git a/examples/command_line_interface/main.py b/examples/command_line_interface/main.py
deleted file mode 100644
index eaf841e50ff912244b6a499cfe8c366c72141e09..0000000000000000000000000000000000000000
--- a/examples/command_line_interface/main.py
+++ /dev/null
@@ -1,103 +0,0 @@
-import logging
-import re
-from pathlib import Path
-from types import ModuleType
-from typing import ContextManager, Iterable, List, Mapping
-from chemtrayzer.core.coords import Geometry
-from chemtrayzer.core.database import SpeciesDB
-from chemtrayzer.core.lot import ElectronicStructureProperties, LevelOfTheory
-from chemtrayzer.engine.investigation import InvestigationContext
-from chemtrayzer.qm.species import SpeciesInvestigation
-from chemtrayzer.jobs.gaussian import Gaussian
-from chemtrayzer.jobs.orca import Orca
-from chemtrayzer.engine.cmdtools import CommandLineInterface, IllegalCmdArgsError
-
-
-class SpeciesInvestigationCLI(CommandLineInterface[SpeciesInvestigation]):
-
- # when you want to add command line arguments, extend the POSITIONAL_ARGUMENTS list to add a description of your arguments to the help text
- POSITIONAL_ARGUMENTS = [
- *CommandLineInterface.POSITIONAL_ARGUMENTS,
- ('geometry', '*.xyz file containing the initial geometry'),
- ('charge', 'total charge of the molecule'),
- ('multiplicity', 'spin multiplicity of the molecule')
- ]
-
- def get_context_managers(self, config: ModuleType, cmd_args: Iterable[str])\
- -> Mapping[str, ContextManager]:
- return {'species_db': SpeciesDB(config.species_db)}
-
-
-
- def check_cmd_args(self, cmd_args: List[str]):
- super().check_cmd_args(cmd_args)
-
- if len(cmd_args) != 4:
- raise IllegalCmdArgsError('Four arguments expected.')
-
- xyz_file = Path(cmd_args[1])
- if not (xyz_file.is_file() and xyz_file.exists()):
- raise IllegalCmdArgsError(f'{xyz_file} not found.')
-
- if not re.fullmatch('-?[0-9]+', cmd_args[2]):
- raise IllegalCmdArgsError('Charge needs to be a number')
-
- if not re.fullmatch('[0-9]+', cmd_args[3]):
- raise IllegalCmdArgsError('Multiplicity needs to be an integer.')
-
- def create_investigation(self, context: InvestigationContext,
- config: ModuleType, cmd_args: List[str])\
- -> SpeciesInvestigation:
- super().create_investigation(context, config, cmd_args)
- # Here, you would typically first read the configuration and command
- # line arguments and convert them into the objects needed to construct
- # the investigation object
- geometry, _ = Geometry.from_xyz(cmd_args[1])
- charge = cmd_args[2]
- multiplicity = cmd_args[3]
-
- geo_lot = LevelOfTheory(method=config.method,
- el_struc=ElectronicStructureProperties(
- charge=charge,
- multiplicity=multiplicity,
- basis_set=config.basis_set))
- energy_lot = LevelOfTheory(method=config.spe_method,
- el_struc=ElectronicStructureProperties(
- charge=charge,
- multiplicity=multiplicity,
- basis_set=config.spe_basis_set))
-
- if hasattr(config, 'gaussian'):
- gaussian = Gaussian(executable=config.gaussian)
- else:
- gaussian = None
- if hasattr(config, 'orca'):
- orca = Orca(executable=config.orca)
- else:
- orca = None
-
- # now we can create and return the actual investigation
- return SpeciesInvestigation(initial_guess=geometry, geo_lot=geo_lot,
- energy_lot=energy_lot, gaussian=gaussian,
- orca=orca)
-
-
- def postprocessing(self, inves: SpeciesInvestigation):
- super().postprocessing(inves)
- # Here, the investigation's result can be printed, written to a file,
- # validated, etc.
- if inves.is_successful:
- logging.info('The investigation finished successful. The optimized'
- ' geometry was stored in the database under id %d',
- inves.result.geo_id)
- else:
- logging.info('The investigation failed. Reason: %s',
- inves.result.reason)
-
-
-if __name__ == '__main__':
- # Create an instance of the command line interface class and tell it about
- # the current script so that it is able to start it on its own
- cli = SpeciesInvestigationCLI(script=__file__)
- # start the program
- cli.start()
\ No newline at end of file
diff --git a/examples/command_line_interface/water.xyz b/examples/command_line_interface/water.xyz
deleted file mode 100644
index ac786b6b4c9f7523bc76e6943f34451a6df1223d..0000000000000000000000000000000000000000
--- a/examples/command_line_interface/water.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-3
-
-H 0.7493682 0.0000000 0.4424329
-O 0.0000000 0.0000000 -0.1653507
-H -0.7493682 0.0000000 0.4424329
\ No newline at end of file
diff --git a/examples/investigation_newton/newton.py b/examples/investigation_newton/newton.py
deleted file mode 100644
index beafecbddbd7cadab0b8ca5e5d9a67912da8bad4..0000000000000000000000000000000000000000
--- a/examples/investigation_newton/newton.py
+++ /dev/null
@@ -1,107 +0,0 @@
-'''
-This example shows how you can you create your own investigation class. It
-implements Newton's method as an investigation. A "function evaluator" is used
-as the thing that the investigation has to wait for. In practive, this would
-typically be a long running simulation like a QM geometry optimization.
-'''
-
-import sys
-from pathlib import Path
-sys.path.append(str(Path(__file__).resolve().parent.parent.parent / 'src'))
-
-from chemtrayzer.engine.investigation import Investigation
-from chemtrayzer.engine._event import EventDispatcher
-
-
-
-def main():
- print('This script uses Newton\'s method to find the roots of x^4 - 6*x^3 - x^2 + 30*x.')
- x0 = float(input('Please enter an initial guess x0 (try e.g. 1.5 or 4): '))
-
- investigation = RootInvestigation(x0)
- investigation.start()
-
-
-class FunctionEvaluator(EventDispatcher):
- '''
- Evaluates some function and its derivative with roots -2, 0, 3 and 5
- '''
-
- def __init__(self, x) -> None:
- super().__init__()
-
- self.x = x
- self.value = None
- self.derivative = None
-
-
- def eval(self):
- '''
- evaluates this function and its first derivative at x and stores the
- result in self.last_result and self.last_derivative. Listeners are
- notified when evaluation is finished.
- '''
-
- x = self.x
- self.value = x**4 - 6*x**3 - x**2 + 30*x
- self.derivative = 4*x**3 - 18*x**2 - 2*x + 30
- self.notify_listeners()
-
-
-
-class RootInvestigation(Investigation):
- '''
- This investigation implements Newton's method to find the root of a
- function. For this example the function was hard-coded in FunctionEvaluator
-
- :param x0: initial guess for the root
- '''
-
- MAX_STEPS = 100
- TOL = 1e-6
-
- def __init__(self, x0) -> None:
- super().__init__() # important: don't forget to call super init!
-
- self.add_step(self.initialization)
-
- self._last_value = None # stores last value of function evaluation
- self._iteration_index = 0
- self._x0 = x0
-
- def initialization(self):
- evaluator = FunctionEvaluator(self._x0)
- self.add_step(self.Newton_iteration)
- self.wait_for(evaluator)
- evaluator.eval()
-
-
- def Newton_iteration(self, evaluator : FunctionEvaluator):
- ''' single iteration of Newton's method '''
-
- print(f'i = {self._iteration_index}, x = {evaluator.x:.7f}')
- self._iteration_index += 1
-
- if self._iteration_index >= self.MAX_STEPS:
- print('Maximum number of iterations reached')
- self.is_failed
- elif abs(evaluator.value) <= self.TOL:
- print(f'Found root x = {evaluator.x:.6f}')
- self.is_successful
- else:
- try:
- x_next = evaluator.x - evaluator.value/evaluator.derivative
-
- # do one more step of Newton algorithm
- self.add_step(self.Newton_iteration)
-
- new_evaluator = FunctionEvaluator(x_next)
- self.wait_for(new_evaluator)
- new_evaluator.eval()
- except ZeroDivisionError:
- print(f'Encountered stationary point')
- self.is_failed
-
-
-if __name__ == '__main__':
- main()
\ No newline at end of file
diff --git a/examples/investigation_species/initial_geo.xyz b/examples/investigation_species/initial_geo.xyz
deleted file mode 100644
index e7f90e83eb6539df93cba7068a6e8ca711810a17..0000000000000000000000000000000000000000
--- a/examples/investigation_species/initial_geo.xyz
+++ /dev/null
@@ -1,5 +0,0 @@
-3
-
-O 0.00000 0.00000 0.30000
-H -0.63500 0.63500 -0.33500
-H 0.63500 -0.63500 -0.33500
\ No newline at end of file
diff --git a/examples/investigation_species/main.py b/examples/investigation_species/main.py
deleted file mode 100644
index ef0d24ecc2b7ea5daefd05eed3f5c55530f2b545..0000000000000000000000000000000000000000
--- a/examples/investigation_species/main.py
+++ /dev/null
@@ -1,109 +0,0 @@
-''' This example shows how to submit a SpeciesInvestigation that first optimizes
-a geometry at TPSS-D3BJ/TZ level of theory and then computes a single point
-energy at wB97-V/QZ level of theory'''
-from chemtrayzer.jobs.gaussian import Gaussian
-from chemtrayzer.core.lot import basis_sets
-from chemtrayzer.core.database import SpeciesDB
-from chemtrayzer.engine.jobsystem import JobSystem
-from chemtrayzer.core.coords import Geometry
-from chemtrayzer.core.lot import ElectronicStructureProperties, \
- LevelOfTheory, QCMethod, QMSoftware
-from chemtrayzer.jobs.orca import Orca
-from chemtrayzer.engine.investigation import _InvestigationState, \
- InvestigationContext
-from chemtrayzer.qm.species import SpeciesInvestigation
-
-import logging
-logging.basicConfig(format='%(levelname)s:%(message)s', level=logging.DEBUG)
-
-# TODO use density fitting for the geometry optimization to make use of the
-# cost-saving potential of the meta-GGA (non-hybrid!) TPSS functional
-
-###############################################################################
-# setup
-###############################################################################
-
-INITIAL_GEOMETRY = 'testrun/initial_geo.xyz'
-CHARGE = 0
-MULTIPLICITY = 1
-
-SPECIES_DB_PATH = 'testrun/database.sqlite'
-JOB_PATH = 'testrun/jobsystem'
-INVESTIGATION_PATH = 'testrun/investigation.pickle'
-GAUSSIAN = Gaussian('module load CHEMISTRY gaussian/16.c01_bin\ng16')
-ORCA = Orca('''\
-module unload intelmpi; module load openmpi/4.1.1\n
-module load CHEMISTRY orca\n
-$ORCA''')
-
-
-###############################################################################
-
-def main():
- ''' main function creates a new investigation if this script is run for the
- first time '''
-
- # the investigation context automatically opens its arguments as context
- with InvestigationContext(
- INVESTIGATION_PATH,
- context_mgrs = {'species_db': SpeciesDB(SPECIES_DB_PATH)},
- jobsystem = JobSystem(JOB_PATH)) as context:
-
- # check if this script has been run before
- if context.inves_mgr.n_investigations == 0:
- inves = create_new_investigation(context)
-
- # submit main investigation (gets id 0)
- _ = context.inves_mgr.submit(inves)
-
- else:
- # get the main investigation
- inves = context.inves_mgr.get_investigations()[0]
-
- refresh_existing_investigation(inves, context)
-
-
-def create_new_investigation(context) -> SpeciesInvestigation:
- ''' create and start new investigation of type MyInvestigation'''
- # read initial data for my investigation
- geo, _ = Geometry.from_xyz(INITIAL_GEOMETRY)
-
- # level of theory for optimizing the geometry and computing frequencies
- geo_lot = LevelOfTheory(method=QCMethod.TPSS_D3BJ,
- el_struc=ElectronicStructureProperties(
- basis_set=basis_sets['def2-SVP'],
- charge=CHARGE, multiplicity=MULTIPLICITY),
- software=QMSoftware.GAUSSIAN)
-
- # level of theory for computing SPE
- energy_lot = LevelOfTheory(method=QCMethod.wB97X_V,
- el_struc=ElectronicStructureProperties(
- basis_set=basis_sets['def2-QZVP'],
- charge=CHARGE, multiplicity=MULTIPLICITY),
- software=QMSoftware.ORCA)
-
- inves = SpeciesInvestigation(initial_guess=geo, geo_lot=geo_lot,
- energy_lot=energy_lot, gaussian=GAUSSIAN, orca=ORCA)
-
- return inves
-
-
-def refresh_existing_investigation(inves: SpeciesInvestigation,
- context: InvestigationContext):
- ''' check if the investigation finished '''
-
- # check for finished jobs. The jobsystem will process their results
- # and automatically call the investigations
- context.jobsystem.refresh()
-
- # check if our investigation already finished
- if inves._state == _InvestigationState.SUCCESSFUL:
- print(f'Geometry was added to the database')
-
- elif inves._state == _InvestigationState.FAILED:
- print('Oh no, the investigation failed')
- elif inves._state == _InvestigationState.RUNNING:
- print('The investigation is still running...')
-
-if __name__ == '__main__':
- main()
diff --git a/examples/md_inves_example.py b/examples/md_inves_example.py
deleted file mode 100644
index e7f0dff91900f146a6181422151dc9e1121544e8..0000000000000000000000000000000000000000
--- a/examples/md_inves_example.py
+++ /dev/null
@@ -1,83 +0,0 @@
-from dataclasses import dataclass
-
-from chemtrayzer.ctydata.mddata import MDMetadata, BerendsenTStat, BoxType, MDBarostat, MDIntegrator, NoseHooverTStat, Trajectory
-from chemtrayzer.ctydata.moldata import Geometry, LevelOfTheory, MolecularMechanics, QCMethod
-from chemtrayzer.extcomp.ams import AMSJob, AMS_MD_Job, AMS, AMS_MD_Settings
-
-from chemtrayzer.engine.jobsystem import Job, Memory, JobSystem
-from pathlib import Path
-from datetime import timedelta
-import time
-
-
-MD_settings = MDMetadata(
- level_of_theory=LevelOfTheory(method=MolecularMechanics.REAX_FF),
- number_of_steps=50000,
- timestep=0.1,
- integration_method=MDIntegrator.VERLET,
- sampling_frequency=100,
- temperature=400,
- thermostat=BerendsenTStat(tau=10.0),
- pressure=100000,
- barostat=MDBarostat(tau=1.0),
- seed=42,
- box_origin=(0.0, 0.0, 0.0),
- box_vectors=(20.0, 20.0, 20.0),
- box_type=BoxType.ORTHOGONAL,
- # add BoxMetadata
-)
-
-ams_settings_dict = {"number_of_steps": 500,
- "timestep": 0.1,
- "sampling_frequency": 100,
- "temperature": 400,
- "thermostat": 'Berendsen',
- "checkpoint_frequency": 1000,
- "write_velocities": True,
- "write_bonds": True,
- "write_molecules": True,
- "write_charges": True,
- "write_engine_gradients": True,
- "calc_pressure": True,
- "tau": 10.0,
- "_enforce_thermostat": False,
- "_enforce_barostat": False,
- "box_vectors": (20.0, 20.0, 20.0),
- "box_origin": (0.0, 0.0, 0.0),
- "box_type": BoxType.ORTHOGONAL,
- "periodic_boundary_conditions": True
- }
-
-ams_md_settings = AMS_MD_Settings(settings_dict=ams_settings_dict)
-
-box_geo = (Geometry.from_xyz(Path('/') / 'home' / 'fs156838' / 'chemtrayzer' / 'CTY3' / 'test' / 'testdata' / 'caffeine.xyz'))[0]
-force_field_name = 'CHON-2019.ff'
-
-
-ams_md_job = AMS_MD_Job.from_reaxff(AMS=AMS,
- initial_geometry=box_geo,
- ams_md_settings=ams_md_settings,
- reaxff_path=Path(),
- Forcefield=force_field_name,
- n_cpus=1,
- memory=Memory(3800),
- n_tasks=1,
- runtime=timedelta(days=1))
-
-with JobSystem((Path(__file__).parent / 'test_AMS' / '_AMS_MD_ReaxFF_Investigation_1')) as jobsystem:
- job_id = jobsystem.submit(ams_md_job)
- print(job_id)
- print(jobsystem.get_running_ids())
- jobsystem.refresh()
- # while job_id in jobsystem.get_running_ids():
- # time.sleep(10)
- # jobsystem.refresh()
- # finished_ams_md_job = jobsystem.get_job_by_id(job_id)
- # print(type(finished_ams_md_job))
- # trajectory_parser = finished_ams_md_job.result['trajectory_parser']
- # print(type(trajectory_parser))
- # result = trajectory_parser.parse()
- # print(type(result))
- # trajectory = result.trajectory
- # print(type(trajectory))
-
diff --git a/examples/packmol/packmol.py b/examples/packmol/packmol.py
deleted file mode 100644
index a4bb3e599f16ced1671085d7f0e0598031816557..0000000000000000000000000000000000000000
--- a/examples/packmol/packmol.py
+++ /dev/null
@@ -1,126 +0,0 @@
-'''This script shows you how to run a packmol job.
-
-Before you run this script, you need to set the path to the packmol executable
-at the beginning of this script.
-When you first run this script, it will create a folder called
-"generated data" and submit a sample packmol job. When you run the script again
-it checks whether the packmol job has finished and writes the result in
-generated data/box.xyz
-'''
-
-import os
-import pickle
-import sys
-from pathlib import Path
-
-sys.path.append(str(Path(__file__).resolve().parent.parent.parent / 'src'))
-
-
-import logging
-
-from chemtrayzer.core.coords import Geometry
-from chemtrayzer.engine.jobsystem import JobSystem, _JobState
-from chemtrayzer.jobs.mdbox import MDBoxJobFactory
-
-logging.basicConfig(level=logging.DEBUG)
-
-########### setup ################
-PACKMOL_EXEC = 'packmol' # path to Packmol binary
-##################################
-
-
-def main():
- # first let's figure out where we are to create some files (remove these
- # if you want to try this example again)
- scriptdir = Path(__file__).resolve().parent
- datadir = scriptdir/'generated_data'
- syspath = datadir/ 'jobsys.pickle' # where to save/load the job system
-
- # if this script has been called before, there should be a job system
- first_call = not os.path.isfile(syspath)
-
- # on the first call of this script, no job will have been submitted
- if first_call:
- # first we need a Job system to manage the jobs
- jobsystem = JobSystem(datadir/'jobsystem')
- logging.info('Jobsystem created/read.')
-
- logging.info('No jobs yet, creating packmol job...')
-
- # so let's create a packmol job
- factory = MDBoxJobFactory(PACKMOL_EXEC)
- job = factory.create(
- 'my awesome packmol job',
- [water, ethanol], # generate a mix of water and ethanol
- [1000, 200], # 1000 water molecules and 200 ethanol molecules
- [0., 0., 0., 45., 45., 45.] # box is a cube with 45^3 angstroms^3
- )
-
- # simply submit the job and wait
- jobsystem.submit(job)
- logging.info('Packmol job submitted.')
-
- # save the system to disk so that it can be read later
- with open(syspath, 'wb') as sysfile:
- pickle.dump(jobsystem, sysfile)
-
-
- else: # on the second call of this script, a job should have been submitted
- # read job system from disk
- with open(syspath, 'rb') as sysfile:
- jobsystem = pickle.load(sysfile)
-
- # let's check for new jobs
- # the job system will call parse_result, if our job is finished by now
- jobsystem.refresh()
-
- done_jobs = jobsystem.get_finished()
- done_jobs.extend(jobsystem.get_failed())
-
- if done_jobs != []:
- logging.info('Packmol job finished!')
- job = done_jobs[0]
-
- # let's get the generated box and put it in an xyz file
- if job.state == _JobState.SUCCESSFUL:
- generated_box = job.result['box']
- generated_box.to_xyz(datadir/'box.xyz')
- logging.info(f'Generated box written to'
- f' {str(datadir/"box.xyz")}')
- else:
- logging.info('Oh no, the job failed. Reason:\n'
- f'{job.result["reason"]}')
- else:
- logging.info('No finished jobs')
-
-
-
-
-# something to fill the box with
-ethanol = Geometry(
- ['C', 'C', 'O'] + ['H']*6,
- [
- [0.00720,-0.56870, 0.00000 ],
- [-1.28540, 0.24990, 0.00000 ],
- [1.13040, 0.31470, 0.00000],
- [0.03920,-1.19720, 0.89000],
- [0.03920,-1.19720,-0.89000],
- [-1.31750, 0.87840, 0.89000],
- [-1.31750, 0.87840,-0.89000],
- [-2.14220,-0.42390, 0.00000],
- [1.98570,-0.13650, 0.00000]
- ]
-)
-
-water = Geometry(
- ['O', 'H', 'H'],
- [
- [0.00000, 0.00000, 0.30000],
- [-0.63500, 0.63500, -0.33500],
- [0.63500, -0.63500, -0.33500]
- ]
-)
-
-
-if __name__ == '__main__':
- main()
\ No newline at end of file
diff --git a/examples/quick_start/config.toml b/examples/quick_start/config.toml
index f5574738dea541c95c059cf85a642caa34c56d29..6a4c0159d41041253105372ea568cf4a6e7acc08 100644
--- a/examples/quick_start/config.toml
+++ b/examples/quick_start/config.toml
@@ -28,8 +28,8 @@ number_of_steps = 1000 # number of timesteps
timestep = 0.5 # size of a single timestep in femto seconds
integration_method = "velocity Verlet" # integrator
sampling_frequency = 100 # number of timesteps after which the next
- # frame is written to disk during the
- # simulation
+ # frame is written to disk during the
+ # simulation
seed = 42 # seed used to generate initial velocity
temperature = 300 # simulation temperature in Kelvin, if
# constant-T simulation
diff --git a/examples/reaction_detection_example.py b/examples/reaction_detection_example.py
deleted file mode 100644
index 145de003efb57e1fbe09ef8814601c8900a6eda4..0000000000000000000000000000000000000000
--- a/examples/reaction_detection_example.py
+++ /dev/null
@@ -1,50 +0,0 @@
-import src.chemtrayzer.jobs.ams as ams
-import chemtrayzer.reaction_sampling.reaction_detection as reaction_detection
-import os
-#from openbabel import openbabel
-# Old openbabel# suppress warnings, e.g. about valencies
-# openbabel.obErrorLog.SetOutputLevel(0)
-
-
-from rdkit import RDLogger
-
-logger =RDLogger.logger()
-logger.setLevel(0)
-# get test trajectory from AMS
-path = '../test/testdata/AMS/h2_o2.results/ams.rkf'
-# load and parse trajectory
-parser = ams.AMSTrajectoryParser(path)
-# the trajectory itself
-traj = parser.parse()
-
-# load a reaction detector ala CTY1 and SCM-CTY
-reaction_detector = reaction_detection.ReactionDetector(traj,
- bond_initial_threshold=0.5,
- bond_breaking_threshold=0.3,
- bond_forming_threshold=0.8,
- molecule_stable_time=0.1,
- reaction_path_margin = 20)
-
-# go through the trajectory connectivity
-# and create molecules and reactions
-reaction_detector.detect()
-
-# print some output to see what happened
-reaction_detector.print_reactions(smiles=True)
-
-for species in reaction_detector.species:
- path = f'species_{species.id}.xyz'
- if os.path.exists(path):
- os.remove(path)
- for geo in reaction_detector.geometries[species]:
- geo.to_xyz(path, comment=f'{species.smiles} {species.id}', overwrite=False)
-for reaction in reaction_detector.reactions:
- path = f'reaction_{reaction.id}.xyz'
- if os.path.exists(path):
- os.remove(path)
- reacs = '.'.join(spec.smiles for spec in reaction.reactants)
- prods = '.'.join(spec.smiles for spec in reaction.products)
- for tsgeo_list in reaction_detector.reaction_paths[reaction]:
- for tsgeo in tsgeo_list:
- tsgeo.to_xyz(path=path, comment=f'{reacs},{prods}', overwrite=False)
-
diff --git a/pyproject.toml b/pyproject.toml
index d46508c1fa2f3dbc3de09dcce06bdcd9779e2595..b63382db9770d5b20e742d8eaedc00ded529a552 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -4,16 +4,13 @@ build-backend = "pdm.backend"
[project]
dependencies = [
- "numpy>=1.20,<2",
+ "numpy>=1.20,<3",
"scipy>=1.8,<2",
"networkx>=3.0,<4",
- "cclib>=1.7,<2",
# tomli was added to the standard library in Python 3.11 as tomllib
"tomli>=2.0.1;python_version<'3.11'",
- # Since the plams package on PyPi is a bit outdated, we install it from the
- # git repository
- "plams@git+https://github.com/SCM-NV/PLAMS.git@c824303959950742a052f48ff1ac1cd4a33cc637",
- "rdkit>=2022.9.1"
+ "plams==1.5.1",
+ "rdkit>=2022.9.1",
]
requires-python = ">=3.10"
readme = "README.md"
@@ -28,10 +25,10 @@ classifiers = [
###############################################################################
name = "ChemTraYzer"
description = "Reaction models from molecular dynamics simulations."
-version = "3.0.0b2"
+version = "3.0.0b3"
keywords = ["molecular dynamics", "reaction mechanism", "chemistry", "reaction mechanism generation", "quantum mechanics", "automated workflows", "reaction network", "reaction kinetics"]
[[project.maintainers]]
-name = "The ChemTraYzer Authors"
+name = "The ChemTraYzer Maintainers"
email = "chemtrayzer@ltt.rwth-aachen.de"
[project.license]
text = "MIT"
@@ -51,4 +48,5 @@ chemtrayzer = "chemtrayzer.ui.cli:main"
[project.optional-dependencies]
doc = ["sphinx<7.0", "sphinx-rtd-theme", "myst-parser", "somesy>=0.3.1"]
-
+# somesy version is pinned due to a bug in older versions
+dev = ["pytest>=7.1.2,<8", "chemtrayzer[doc]"]
\ No newline at end of file
diff --git a/somesy.toml b/somesy.toml
index 67c82bce7204e9038005c2d82dc049414dfd3e14..2881941672cdd9f31f08838849922dc8d03eddc0 100644
--- a/somesy.toml
+++ b/somesy.toml
@@ -1,7 +1,7 @@
[project]
name = "ChemTraYzer"
-version = "3.0.0b2"
+version = "3.0.0b3"
description = "Reaction models from molecular dynamics simulations."
keywords = ["molecular dynamics", "reaction mechanism", "chemistry", "reaction mechanism generation", "quantum mechanics", "automated workflows", "reaction network", "reaction kinetics"]
# TODO: get permalink for homepage
@@ -27,16 +27,6 @@ given-names = "Ilias"
family-names = "Chair"
author = true
-# [[project.people]]
-# given-names = "Enia"
-# family-names = "Mudimu"
-# email = "enia.mudimu@example.org"
-# orcid = "https://orcid.org/0009-0006-0108-8034"
-# author = true
-# contribution = """\
-# added feature X; contributed to module Y;\
-# designed and implemented algorithm Z"""
-
[[project.people]]
given-names = "Wassja"
family-names = "Kopp"
@@ -48,15 +38,12 @@ given-names = "Kai"
family-names = "Leonhard"
author = true
orcid = "https://orcid.org/0000-0001-6231-6957"
-# contribution = """\
-# funding; """
-# [[project.people]]
-# given-names = "Thomas"
-# family-names = "Nevolianis"
-# email = "thomas.nevolianis@example.org"
-# orcid = "https://orcid.org/0000-0003-4478-5842"
-# author = true
+[[project.people]]
+given-names = "Maxim"
+family-names = "Papusha"
+orcid = "https://orcid.org/0009-0000-8580-4777"
+author = true
[[project.people]]
given-names = "Felix"
@@ -71,12 +58,6 @@ orcid = "https://orcid.org/0000-0003-1923-3747"
author = true # is a full author of the project (i.e. in citation.cff)
# contribution = """maintenance, """
-[[project.people]]
-given-names = "Maxim"
-family-names = "Papusha"
-orcid = "https://orcid.org/0009-0000-8580-4777"
-author = true
-
[config]
verbose = true # show detailed information about what somesy is doing
\ No newline at end of file
diff --git a/src/chemtrayzer/__init__.py b/src/chemtrayzer/__init__.py
index f67fafd006d6569d6fc4e2eeef242d5f884a837c..2679d61f49575c48665e065c78a45e427cd81d87 100644
--- a/src/chemtrayzer/__init__.py
+++ b/src/chemtrayzer/__init__.py
@@ -1,10 +1,13 @@
+import importlib.metadata
import logging
import rdkit
__all__ = ['core','ctydata','engine','io','jobs','models','qm','reaction_sampling']
-
+__version__ = importlib.metadata.version('chemtrayzer')
logger = logging.getLogger("rdkit")
logger.propagate = True
+# appending RDKit will help the user to distinguish what is coming from RDKit
+logger.handlers[0].setFormatter(logging.Formatter('[RDKit]%(message)s'))
logger.setLevel(logging.DEBUG) # everything will be forwarded by rdkit to the logger, and the logger can filter by setting loglevel
rdkit.rdBase.LogToPythonLogger()
\ No newline at end of file
diff --git a/src/chemtrayzer/core/_graph2mol.py b/src/chemtrayzer/core/_graph2mol.py
index 716b665d44aea6c95da2fd4eaf96b25c3908876c..b973dd2740f12f5d82189552d3e833cef43be3bb 100644
--- a/src/chemtrayzer/core/_graph2mol.py
+++ b/src/chemtrayzer/core/_graph2mol.py
@@ -1,5 +1,5 @@
#
-# highly inspired in partially copied from https://github.com/jensengroup/xyz2mol
+# highly inspired in partially copied from https://github.com/jensengroup/xyz2mol
# Jensen Group
# Jan H. Jensen Research Group of the Department of Chemistry, University of Copenhagen
# License: MIT License (see at end of file)
@@ -17,6 +17,7 @@ import itertools
import sys
from collections import defaultdict
from typing import TYPE_CHECKING, List, Optional
+import warnings
import networkx as nx
import rdkit
@@ -76,7 +77,7 @@ bondTypeDict = {0.5: Chem.BondType.HYDROGEN, # to be drawn as a dotted line (loo
5.5: Chem.BondType.FIVEANDAHALF,
"AROMATIC": Chem.BondType.AROMATIC,
"IONIC": Chem.BondType.IONIC,
- "HYDROGEN": Chem.BondType.HYDROGEN,
+ "HYDROGEN": Chem.BondType.HYDROGEN,
"THREECENTER": Chem.BondType.THREECENTER,
"DATIVEONE": Chem.BondType.DATIVEONE,
"DATIVE": Chem.BondType.DATIVE,
@@ -87,13 +88,13 @@ bondTypeDict = {0.5: Chem.BondType.HYDROGEN, # to be drawn as a dotted line (loo
-def graph2mol(mol_graph:MolGraph, bond_orders=False, allow_charged_fragments=False,
- charge:int = 0, geos:Optional[List[Geometry]] = None,
+def graph2mol(mol_graph:MolGraph, bond_orders=False, allow_charged_fragments=False,
+ charge:int = 0, geos:Optional[List[Geometry]] = None,
) -> rdkit.Chem.rdchem.Mol:
"""
Creates a RDKit mol object using the connectivity of the mol graph.
Conformers can be added to the mol object from Geometries.
- Bond orders can be assigned automatically using the algorithm from
+ Bond orders can be assigned automatically using the algorithm from
DOI: 10.1002/bkcs.10334
Yeonjoon Kim and Woo Youn Kim
"Universal Structure Conversion Method for Organic Molecules:
@@ -104,19 +105,19 @@ def graph2mol(mol_graph:MolGraph, bond_orders=False, allow_charged_fragments=Fal
:type mol_graph: MolGraph
:param generate_bond_orders: should bond orders be guessed or default to SINGLE
:type generate_bond_orders: bool
- :param allow_charged_fragments: If false radicals are formed and if True
+ :param allow_charged_fragments: If false radicals are formed and if True
ions are preferred, defaults to False.
- bond_orders has to be set to true to be able to
+ bond_orders has to be set to true to be able to
assign charges to fragments.
:type allow_charged_fragments: bool, optional
- :param charge: charge of the whole molecule, defaults to 0, only possible if
- allow_charged_fragments is True, because only rdkit allows only
- atoms to be charged and the charge of the molecule is calculated
+ :param charge: charge of the whole molecule, defaults to 0, only possible if
+ allow_charged_fragments is True, because only rdkit allows only
+ atoms to be charged and the charge of the molecule is calculated
based on them.
:type charge: int, optional
:return: RDKit molecule
:rtype: rdkit.Chem.rdchem.Mol
- """
+ """
n_atoms = mol_graph.n_atoms
AC = mol_graph.connectivity_matrix()
@@ -150,7 +151,7 @@ def graph2mol(mol_graph:MolGraph, bond_orders=False, allow_charged_fragments=Fal
mol = _set_atomic_charges(mol, atom_types_strings, atomic_valence_electrons,
BO_valences, BO_matrix, charge)
else:
- mol = _set_atomic_radicals(mol, atom_types_strings,
+ mol = _set_atomic_radicals(mol, atom_types_strings,
atomic_valence_electrons, BO_valences)
if geos is not None:
@@ -159,8 +160,8 @@ def graph2mol(mol_graph:MolGraph, bond_orders=False, allow_charged_fragments=Fal
for i,(x,y,z) in enumerate(geo.coords):
conf.SetAtomPosition(i,(x,y,z))
mol.AddConformer(conf)
- mol = mol.GetMol()
-
+ mol = mol.GetMol()
+
if Chem.GetFormalCharge(mol) != charge:
raise RuntimeError("Error during creation of mol object, charge is wrong!")
@@ -255,11 +256,11 @@ def _BO_is_OK(BO, AC, charge, DU, atomic_valence_electrons, atoms, valences,
BO -
AC -
charge -
- DU -
+ DU -
optional
- allow_charges_fragments -
+ allow_charges_fragments -
returns:
@@ -273,7 +274,7 @@ def _BO_is_OK(BO, AC, charge, DU, atomic_valence_electrons, atoms, valences,
check_charge = _charge_is_OK(BO, AC, charge, DU, atomic_valence_electrons, atoms, valences,
allow_charged_fragments)
- if check_charge and check_sum:
+ if check_charge and check_sum:
return True
return False
@@ -448,13 +449,13 @@ def _AC2BO(AC, atoms, charge, allow_charged_fragments=True, use_graph=True):
# make a list of valences, e.g. for CO: [[4],[2,1]]
valences_list_of_lists = []
AC_valence = list(AC.sum(axis=1))
-
+
for i,(atomicNum,valence) in enumerate(zip(atoms,AC_valence)):
# valence can't be smaller than number of neighbourgs
possible_valence = [x for x in atomic_valence[atomicNum] if x >= valence]
if not possible_valence:
- warning.warn(f'Valence of atom {i},is {valence}, which bigger than allowed max {max(atomic_valence[atomicNum])}. Stopping')
- sys.exit()
+ warnings.warn(f'Valence of atom {i},is {valence}, which bigger than allowed max {max(atomic_valence[atomicNum])}. Continuing')
+ #sys.exit()
valences_list_of_lists.append(possible_valence)
# convert [[4],[2,1]] to [[4,2],[4,1]]
@@ -493,7 +494,7 @@ def _AC2BO(AC, atoms, charge, allow_charged_fragments=True, use_graph=True):
return best_BO, atomic_valence_electrons
-def _AC2mol(mol, AC, atoms, charge, allow_charged_fragments=True,
+def _AC2mol(mol, AC, atoms, charge, allow_charged_fragments=True,
use_graph=True):
# convert AC matrix to bond order (BO) matrix
@@ -520,7 +521,7 @@ def _AC2mol(mol, AC, atoms, charge, allow_charged_fragments=True,
# ToDo: _BO2mol returns an arbitrary resonance form. Let's make the rest
#mols = rdchem.ResonanceMolSupplier(mol, Chem.UNCONSTRAINED_CATIONS, Chem.UNCONSTRAINED_ANIONS)
#mols = [mol for mol in mols]
-
+
def _get_proto_mol(atom_types: List[Element]):
pass
#mol = Chem.MolFromSmarts("[#" + str(atom_types[0].symbol) + "]")
diff --git a/src/chemtrayzer/core/chemid.py b/src/chemtrayzer/core/chemid.py
index ad1d5bc9265b456dab08f4e1ad95c2e6fd60c353..6993e736f17dfb89a4719d9c85ed32ff115171ed 100644
--- a/src/chemtrayzer/core/chemid.py
+++ b/src/chemtrayzer/core/chemid.py
@@ -28,6 +28,9 @@ class RDKitError(Exception):
Raised when rdkit can not deal with input.
"""
+class InchiReadWriteError(Exception):
+ """Problem reading or writing InChI strings"""
+
def split_chemical_formula(formula: str):
# This regular expression finds elements and their counts
@@ -51,13 +54,13 @@ def _rdkit_mol_from_geometry(geo: 'Geometry', charge: int = 0) -> Chem.Mol:
.. note:: This function should not be used outside of this module in order
to avoid a dependency on RDKit
'''
- graph = MolGraph.from_geometry_and_switchingfunction(geo)
+ graph = MolGraph.from_geometry(geo)
mol = _rdkit_mol_from_geometry_and_graph(geo, graph, generate_bond_orders=True, charge=charge)
return mol
-
+
def _rdkit_mol_from_geometry_and_graph(geo: 'Geometry', graph: MolGraph, charge:int = 0, generate_bond_orders=False) -> Chem.Mol:
- rdkit.rdBase.LogToPythonLogger()
+
if generate_bond_orders is True:
mol = graph.to_mol(generate_bond_orders=True, charge=charge, geos=[geo])
@@ -74,7 +77,7 @@ def _rdkit_mol_from_geometry_and_graph(geo: 'Geometry', graph: MolGraph, charge:
conf.SetAtomPosition(idx, (float(coords[0]), float(coords[1]), float(coords[2])))
# let RdKit figure out bonds
- for a1, a2 in graph.bonds():
+ for a1, a2 in graph.bonds:
order = graph.get_bond_attribute(a1, a2, "bond_order")
mol.RemoveBond(a1, a2)
if int(round(order)) == 1:
@@ -102,7 +105,7 @@ def _rdkit_mol_from_inchi(inchi: str) -> Chem.Mol:
if mol is None:
mol = Chem.MolFromInchi(inchi.strip(), sanitize=False, removeHs=False, treatWarningAsError=True)
logging.debug(f"An unusual inchi was used for rdkit Mol creation: {inchi}")
-
+
mol = Chem.AddHs(mol, explicitOnly=True)
return mol
@@ -182,7 +185,10 @@ class Species:
'''
creates a species object defined by an InChI
'''
- mol = _rdkit_mol_from_inchi(inchi)
+ try:
+ mol = _rdkit_mol_from_inchi(inchi)
+ except rdkit.Chem.inchi.InchiReadWriteError as err:
+ raise InchiReadWriteError(f"RDKit could not read InChI: {inchi}") from err
return Species(id=cls._id_from_rdkit_mol(mol),
inchi=inchi,
@@ -197,7 +203,7 @@ class Species:
warnings.warn("Generating a Species object from SMILES can lead to "
"unexpected results. In our experience, InChIs are more "
"reliable and should be used instead.")
-
+
mol = Chem.MolFromSmiles(smiles.strip())
if mol is None:
logging.debug("An unusual SMILES was used for rdkit Mol "
diff --git a/src/chemtrayzer/core/coords.py b/src/chemtrayzer/core/coords.py
index ebafa7c1c642d1ba0d40f4f12f581f35199f64be..29f2339050f18e2776bd70c286b5eb9de369c4a1 100644
--- a/src/chemtrayzer/core/coords.py
+++ b/src/chemtrayzer/core/coords.py
@@ -6,8 +6,7 @@ evolution as atomic coordinates.
from __future__ import annotations
-from chemtrayzer.core.periodic_table import Element
-
+import operator
import re
from io import TextIOWrapper
from itertools import chain, repeat
@@ -19,7 +18,6 @@ from typing import (
Iterable,
List,
Literal,
- NewType,
Optional,
Sequence,
Tuple,
@@ -28,18 +26,15 @@ from typing import (
)
import numpy as np
+import rdkit # type: ignore
import scipy # type: ignore
-import rdkit # type: ignore
-from rdkit import Chem # type: ignore
-from rdkit.Chem import AllChem # type: ignore
+from rdkit import Chem # type: ignore
+from rdkit.Chem import AllChem # type: ignore
+from typing_extensions import Self
from chemtrayzer.core.constants import h_bar, k_B
from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
-
-
-Coords = NewType(
- "Coords", List[List[List[Number]]]
-) # a non numpy way to safe atomic coordinates
+from chemtrayzer.core.periodic_table import Element
def calc_distance_matrix(coords, box_size: Tuple[float, float, float] = (0, 0, 0),
@@ -48,7 +43,7 @@ def calc_distance_matrix(coords, box_size: Tuple[float, float, float] = (0, 0, 0
calculates atom pairwise atom distances for large (periodic) system
:param coords: cartesian coordinates of atoms
:type coords: np.ndarray
- :param box_size: size of simulation box as touple (x,y,z)
+ :param box_size: size of simulation box as tuple (x,y,z)
:type box_size: Tuple(float, float, float)
:param periodic: string with periodicity definition 'xyz','xy','xz','yz','x','y','z', optional
:type periodic: str
@@ -73,7 +68,6 @@ def calc_distance_matrix(coords, box_size: Tuple[float, float, float] = (0, 0, 0
distance_matrix = scipy.spatial.distance.squareform(condensed_distance_matrix)
return distance_matrix
-
class InvalidXYZFileError(Exception):
"""Thrown when trying to read an xyz file with an unsupported format"""
@@ -95,14 +89,18 @@ class Geometry:
:type coords: np.array
"""
- def __init__(self, atom_types: Iterable[str|int|Element], coords: np.ndarray):
- self.atom_types = tuple([PTOE[type] for type in atom_types])
- self.n_atoms=len(self.atom_types)
+ def __init__(self, atom_types: Iterable[str|int|Element] = None,
+ coords: np.ndarray = None):
+ if atom_types is not None and coords is not None:
+ self.atom_types = tuple([PTOE[type] for type in atom_types])
+ self._check_coords_shape(coords)
+ self.coords = np.array(coords)
+ if self.n_atoms != np.shape(self.coords)[0]:
+ raise ValueError("Number of atoms and coordinates do not match")
+ else:
+ self.coords = np.empty(shape=[0, 3])
+ self.atom_types = tuple()
- self._check_coords_shape(coords)
- self.coords = np.array(coords)
- (self.n_atoms, _) = np.shape(self.coords)
- assert self.n_atoms == len(self.atom_types)
@staticmethod
def _check_coords_shape(coords) -> None:
@@ -113,6 +111,28 @@ class Geometry:
if not isinstance(i, Number):
raise ValueError(f"{i} wrong cartesian coordinates input")
+ @property
+ def n_atoms(self) -> int:
+ return len(self.atom_types)
+
+ def xyz_str(self, comment:Optional[str] = None) -> str:
+ '''
+ returns the xyz representation of this geometry as a string
+
+ :param comment: comment for 2nd line of xyz file
+ :return: xyz representation of this geometry
+ '''
+ xyz = str(self.n_atoms)+'\n'
+ if comment is not None:
+ xyz += comment+'\n'
+ else:
+ xyz += '\n'
+
+ for type, coords in zip(self.atom_types, self.coords):
+ xyz += f'{type.symbol:s} {coords[0]:.8f} {coords[1]:.8f} {coords[2]:.8f}\n'
+
+ return xyz
+
def to_xyz(self, path: PathLike, comment: Optional[str] = None, overwrite:bool=False) -> None:
"""
Writes coordinates into an xyz file.
@@ -121,11 +141,9 @@ class Geometry:
:param comment: comment for 2nd line of xyz file
:param overwrite: if True, replaces file contents, otherwise appends
"""
- n_atoms = len(self.atom_types)
-
mode = "w" if overwrite else "a"
with open(path, mode, encoding="utf-8") as file:
- file.write(str(n_atoms) + "\n")
+ file.write(str(self.n_atoms) + "\n")
if comment is not None:
file.write(comment + "\n")
else:
@@ -134,11 +152,10 @@ class Geometry:
file.write(
f"{type:s} {coords[0]:.8f} {coords[1]:.8f} {coords[2]:.8f}\n")
-
@overload
@classmethod
def from_xyz_file(cls, path: PathLike, comment:Literal[False]) -> Geometry: ...
-
+
@overload
@classmethod
def from_xyz_file(cls, path: PathLike, comment:Literal[True]) -> Tuple[Geometry, str]: ...
@@ -154,8 +171,6 @@ class Geometry:
with open(path, "r", encoding="utf-8") as xyz_file:
return cls._from_opened_xyz_file(xyz_file, comment=comment)
-
-
@overload
@classmethod
def _from_opened_xyz_file(cls, file: TextIOWrapper, comment:Literal[False]) -> Geometry: ...
@@ -169,7 +184,7 @@ class Geometry:
def _from_opened_xyz_file(cls, file: TextIOWrapper, comment:bool=False) -> Geometry | Tuple[Geometry, str]: ...
@classmethod
- def _from_opened_xyz_file(cls, file: TextIOWrapper, comment:bool=False) -> Geometry | Tuple[Geometry, str]:
+ def _from_opened_xyz_file(cls, file: TextIOWrapper, comment:bool=False, ignore_additional_lines=False) -> Geometry | Tuple[Geometry, str]:
"""
reads n_atoms atoms from file and creates Geometry object
@@ -186,7 +201,7 @@ class Geometry:
atom_types = []
coordinates = np.zeros((n_atoms, 3))
n_atoms_read = 0
-
+ lines_operator = operator.lt if ignore_additional_lines else operator.ne
# use this construct instead of `for line in file` such that tell() is
# not disabled as it is being used in `multiple_from_xyz`
line = file.readline()
@@ -204,7 +219,8 @@ class Geometry:
except ValueError as e:
raise InvalidXYZFileError() from e
- if len(words) != 4:
+ # if more than 4 lines are given, the remaining are ignored.
+ if lines_operator(len(words),4):
raise InvalidXYZFileError("Unexpected number of columns.")
# only read as many lines as specified
@@ -226,15 +242,15 @@ class Geometry:
@overload
@classmethod
- def multiple_from_xyz_file(cls, path: PathLike, comment:Literal[False], max=np.Infinity) -> List[Geometry] : ...
+ def multiple_from_xyz_file(cls, path: PathLike, comment:Literal[False], max=np.inf) -> List[Geometry] : ...
@overload
@classmethod
- def multiple_from_xyz_file(cls, path: PathLike, comment:Literal[True], max=np.Infinity) -> Tuple[List[Geometry], List[str]]: ...
+ def multiple_from_xyz_file(cls, path: PathLike, comment:Literal[True], max=np.inf) -> Tuple[List[Geometry], List[str]]: ...
@classmethod
def multiple_from_xyz_file(
- cls, path: PathLike, comment:bool=False, max=np.Infinity,
+ cls, path: PathLike, comment:bool=False, max=np.inf,
) -> List[Geometry] | Tuple[List[Geometry], List[str]]:
"""
Creates several Geometry objects from a single xyz file which contains
@@ -307,8 +323,7 @@ class Geometry:
name: str,
comment: str = None,
append: bool = True,
- associated_data: Dict[str, str] = None,
- ) -> None:
+ associated_data: Dict[str, str] = None) -> None:
"""
Creates an SDF file for this geometry.
@@ -386,25 +401,6 @@ class Geometry:
file.write("\n".join(lines))
- # def to_pdb(self, path):
- # '''
- # Creates an PDB file for this geometry.
- #
- # :param path: path where the PDB file should be created
- # :param comment: comment for this geometry in the header block
- # :param append: if ture and an SDF file already exists at path, this
- # geometry will be added to the end of the file
- # '''
- # obmol = _obmol_from_geometry(self)
- # conv = openbabel.OBConversion()
- # conv.SetInAndOutFormats('inchi', 'pdb')
- #
- # pdb_string = conv.WriteString(obmol)
- #
- # return pdb_string
-
-
-
@property
def molecular_weight(self) -> float:
"""molecular weight of this geometry in amu"""
@@ -442,6 +438,35 @@ class Geometry:
def __len__(self) -> int:
return len(self.atom_types)
+ def align(self, other: Geometry, mass_weighted=False,
+ align_atoms:Optional[Iterable[int]]=None) -> Self:
+ """Aligns the geometry to another geometry by translating and rotating it.
+ Operation is done in place.
+ Atoms have to be in the same order in both geometries!
+
+ :param other: Geometry the structure should be aligned to
+ :type other: Geometry
+ :param mass_weighted: if True, with mass weighting
+ :param align_atoms: list of atom indices that should be aligned by rotation.
+ If None, all atoms are used.
+ Useful to align not active atoms in reactions.
+ Default: None
+ :type align_atoms: Iterable[int]
+ """
+ self.coords -= self.center_of_mass()
+ self.coords += other.center_of_mass()
+
+ weights = np.array([el.mass if mass_weighted else 1
+ for el in self.atom_types])
+ if align_atoms is not None:
+ for atom in align_atoms:
+ weights[atom] = 0
+
+ rot_mat, _rmsd = scipy.spatial.transform.Rotation.align_vectors(other.coords, self.coords, weights=weights)
+ self.coords = rot_mat.apply(self.coords)
+
+ return self #Geometry(deepcopy(self.atom_types), new_coords) if copy else self
+
def rmsd(self, other: Geometry, mass_weighted=False, rigid_rotation=False,
center_of_mass=False, permute=False) -> float:
"""computes the root-mean-square distance to another geometry
@@ -460,7 +485,7 @@ class Geometry:
:return: RMSD
:rtype: float
"""
-
+
if not self.n_atoms == other.n_atoms:
raise ValueError("The number of atoms must be equal.")
@@ -469,24 +494,25 @@ class Geometry:
raise ValueError("Atoms must be of the same type.")
if permute is True:
- from chemtrayzer.core.graph import MolGraph
- self_graph = MolGraph.from_geometry_and_switchingfunction(geo=self)
- other_graph = MolGraph.from_geometry_and_switchingfunction(geo=other)
+ from chemtrayzer.core.graph import MolGraph
+
+ self_graph = MolGraph.from_geometry(geo=self)
+ other_graph = MolGraph.from_geometry(geo=other)
rmsd_list = []
for mapping in self_graph.get_isomorphic_mappings(other_graph):
mapped_atom_types = [other.atom_types[mapping[i]] for i in range(self.n_atoms)]
mapped_coords = np.array([other.coords[mapping[i]] for i in range(self.n_atoms)])
mapped_other = Geometry(mapped_atom_types, mapped_coords)
- rmsd_list.append(self.rmsd(mapped_other,
- mass_weighted=mass_weighted,
- rigid_rotation=rigid_rotation,
- center_of_mass=center_of_mass,
+ rmsd_list.append(self.rmsd(mapped_other,
+ mass_weighted=mass_weighted,
+ rigid_rotation=rigid_rotation,
+ center_of_mass=center_of_mass,
permute=False))
if len(rmsd_list) == 0:
raise ValueError("No isomorphic mapping found.")
return min(rmsd_list)
-
+
# rotated or translated coordinates are copied into this variable,
# if requested
other_coords = other.coords
@@ -496,21 +522,16 @@ class Geometry:
other_coords = other_coords - other.center_of_mass()
self_coords = self_coords - self.center_of_mass()
- if mass_weighted:
- masses = np.array([el.mass for el in self.atom_types])
+ masses = np.array([el.mass if mass_weighted else 1
+ for el in self.atom_types])
- if rigid_rotation:
- _, rmsd = scipy.spatial.transform.Rotation.align_vectors(
+ if rigid_rotation:
+ _, rmsd = scipy.spatial.transform.Rotation.align_vectors(
self_coords, other_coords, weights=masses)
- else:
- M = np.sum(masses)
- rmsd = np.sqrt(1/M*np.sum(np.sum((self_coords - other_coords) ** 2, axis=1) * masses))
else:
- if rigid_rotation:
- _, rmsd = scipy.spatial.transform.Rotation.align_vectors(
- self_coords, other_coords)
- else:
- rmsd = np.sqrt(1 / self.n_atoms * np.sum((self_coords - other_coords) ** 2))
+ M = np.sum(masses)
+ rmsd = np.sqrt(1/M*np.sum(np.sum((self_coords - other_coords) ** 2, axis=1) * masses))
+
return rmsd
def moment_of_inertia(self) -> Tuple[np.ndarray, np.ndarray]:
@@ -582,7 +603,7 @@ class Geometry:
#self.coords = np.fmod(self.coords, half_box)
half_box = np.array([box_size[i] / 2 for i in range(3)])
-
+
for i, periodic in enumerate(periodic_boundary_conditions):
if periodic is True:
# Shift coordinates to ensure positive values before wrapping
@@ -590,7 +611,7 @@ class Geometry:
# Apply wrapping and then shift back
self.coords[:, i] = (positive_shift % (box_size[i])) - box_size[i]/2
# Non-periodic dimensions are left unchanged, so no else clause is needed
-
+
return self.coords
def unbreak_molecule(self,
@@ -699,11 +720,10 @@ class TSGeometry(Geometry):
:param geo: Geometry
:param active: List of IDs of active atoms in the geometry (start at 1).
:return: TSGeometry object
- """
+ """
return cls([t.atomic_nr for t in geo.atom_types], geo.coords, active=active)
-
class ChainOfStates:
"""
Container for multiple geometries.
@@ -809,6 +829,13 @@ class ChainOfStates:
return 0
return np.shape(self.coords)[1]
+ def xyz_str(self, comments:List[str]=None,) -> str:
+ xyz_str = ""
+ comments = repeat("") if comments is None else chain(comments,repeat(""))
+ for i, (comment, frame_coords) in enumerate(zip (comments, self.coords)):
+ xyz_str += self.get_geometry(i).xyz_str(comment=comment)
+ return xyz_str
+
@staticmethod
def _check_coords_list_shape(coords_list):
for coords in coords_list:
@@ -884,7 +911,7 @@ class ChainOfStates:
def append(self, *, coords:Optional[Iterable]=None, coords_list:Optional[Iterable]=None, geom: Optional[Geometry] = None,
geometries: Optional[Iterable[Geometry]] = None) -> None:
- self.insert(self.n_frames(), coords_list=coords_list,
+ self.insert(self.n_frames(), coords_list=coords_list,
geom=geom, geometries=geometries)
@classmethod
@@ -924,6 +951,5 @@ class ChainOfStates:
def __eq__(self, other:Any) -> bool:
if not isinstance(other, ChainOfStates):
raise ValueError(f"can not compare ChainOfStates with {type(other)}")
- return (self.atom_types == other.atom_types
+ return (self.atom_types == other.atom_types
and np.allclose(self.coords, other.coords))
-
diff --git a/src/chemtrayzer/core/database.py b/src/chemtrayzer/core/database.py
index 663a8e7b2881018ce7d31653925efde8c39d187f..018080799df6a8fd9e6a13da9b0fce8d386d2cc6 100644
--- a/src/chemtrayzer/core/database.py
+++ b/src/chemtrayzer/core/database.py
@@ -430,6 +430,7 @@ class Database:
return object.__getattribute__(self, __name)
+
# enable the sqlite module to store pickable python objects by using Python's
# built-in converter/adapter functionality:
def _adapt_pyobj(obj):
diff --git a/src/chemtrayzer/core/graph.py b/src/chemtrayzer/core/graph.py
index a47f675e4b06a923eed4eec5c1ab6c049e19f5fb..5f44bdaccdda4255ddfeedbae1a580a78e4242a6 100644
--- a/src/chemtrayzer/core/graph.py
+++ b/src/chemtrayzer/core/graph.py
@@ -6,97 +6,135 @@ should not contain graph classes designed for a single purpose only.
"""
from __future__ import annotations
-from itertools import combinations
+import warnings
+from collections.abc import Iterator
from numbers import Number
from operator import eq
-from typing import (TYPE_CHECKING, Dict, FrozenSet, Generator, Iterable, List,
- Set, Tuple, Union)
-
-import networkx as nx
+from typing import (
+ Any,
+ Dict,
+ Iterable,
+ List,
+ Optional,
+ Sequence,
+ Set,
+ Tuple,
+ Type,
+ TypeVar,
+)
+
+import networkx as nx # type: ignore
import numpy as np
-
-from chemtrayzer.core.periodic_table import Element
+import rdkit # type: ignore
+import rdkit.Chem # type: ignore
+import scipy.sparse
+from typing_extensions import (
+ Self, # Self is included in typing from python 3.11
+)
+
+from chemtrayzer.core._graph2mol import graph2mol # type: ignore
+from chemtrayzer.core.coords import Geometry
from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
-from chemtrayzer.core._graph2mol import graph2mol
-from chemtrayzer.reaction_sampling.atomutils import (ISwitchingFunction,
- StepSwitchingFunction)
-
-if TYPE_CHECKING:
- import rdkit.Chem.rdchem.Mol
+from chemtrayzer.core.periodic_table import Element
+from chemtrayzer.reaction_sampling.atomutils import (
+ ISwitchingFunction,
+ StepSwitchingFunction,
+)
- from chemtrayzer.core.coords import Geometry
+_T = TypeVar("_T")
-from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE, Element
+class _Graph:
+ """
+ Graph class which currently uses networkx graphs in the background.
+ Consists of nodes and edges. Can have attributes on nodes and edges.
+ Graphs are considered equal if they have identical nodes and edges with the identical attributes.
+ Please use the DirectedGraph or UndirectedGraph classes instead of this class.
-class Graph:
- """
- UndirectedGraph class which currently uses networkx graphs in the background.
- Consists of nodes and edges.
- Can have attributes on nodes and edges.
"""
_nx_graph: nx.Graph
def __init__(self) -> None:
- """
- Initialize a new Graph.
-
- """
self._nx_graph = nx.Graph()
@classmethod
- def _from_nx_graph(cls, nx_graph: nx.Graph) -> "Graph":
+ def _from_nx_graph(cls, nx_graph: nx.Graph) -> Self:
newgraph = cls()
newgraph._nx_graph = nx_graph.copy()
return newgraph
@classmethod
- def from_composed_graphs(cls, graphs: Iterable[Graph]) -> Graph:
+ def from_numpy_array(cls, np_array:np.array, edge_attr:Optional[str] = None) -> Self:
+ newgraph = cls()
+ nx_graph = nx.from_numpy_array(np_array, create_using=newgraph._nx_graph.__class__, edge_attr=edge_attr)
+ newgraph._nx_graph = nx_graph
+ return newgraph
+
+ @classmethod
+ def from_numpy_sparse_array(cls, sp_arr:scipy.sparse.sparray, edge_attr:Optional[str] = None) -> Self:
+ newgraph = cls()
+ nx_graph = nx.from_scipy_sparse_array(sp_arr, create_using=newgraph._nx_graph.__class__, edge_attr=edge_attr)
+ newgraph._nx_graph = nx_graph
+ return newgraph
+
+ @classmethod
+ def from_composed_graphs(cls, graphs: Iterable[Self]) -> Self:
"""
Unifies many graphs to one. Duplicate nodes or edges or attributes are overwritten in order of iteration.
:param graphs: iterable container of Graphs
:return: one Graph with all nodes, edges and attributes of the input Graphs
"""
- newnxgraph = nx.compose_all([g._nx_graph for g in graphs])
- return cls._from_nx_graph(newnxgraph)
-
- def __len__(self) -> int:
+ new_nxgraph = nx.compose_all([g._nx_graph for g in graphs])
+ return cls._from_nx_graph(new_nxgraph)
+
+ def __len__(self) -> int:
+ """
+ Returns the number of nodes in the graph.
+ :return: Number of nodes in the graph
+ :rtype: int
+ """
return len(self._nx_graph)
-
- #ToDo:def __str__(self) -> str:
- # The networkx implementation is not very helpful:
- # self._nx_graph.__str__()
-
- def neighbors(self, node):
+
+ def neighbors(self, node: Any) -> Tuple[Any, ...]:
"""
Return all neighboring nodes.
:param node: Name of the node.
:return: All neighboring nodes.
"""
- return sorted([*self._nx_graph.neighbors(node)])
-
- def add_node(self, node, **attr):
+ return tuple(sorted([*self._nx_graph.neighbors(node)]))
+
+ def add_node(self, node:Any, **attr) -> None:
self._nx_graph.add_node(node, **attr)
- def has_node(self, node):
+ def has_node(self, node:Any) -> bool:
return self._nx_graph.has_node(node)
-
- def remove_node(self, node):
+
+ def remove_node(self, node:Any) -> None:
self._nx_graph.remove_node(node)
- def get_node_attributes(self, node):
+ def get_node_attributes(self, node:Any) -> Dict[str, Any]:
return self._nx_graph.nodes[node]
- def get_node_attribute(self, node, attr):
- return self._nx_graph.nodes[node][attr]
-
- def set_node_attribute(self, node, attr, value):
+ def get_node_attribute(self, node:Any, attr:str, default:Optional[Any]=None) -> Any:
+ return self._nx_graph.nodes[node].get(attr, default)
+
+ def set_node_attribute(self, node:Any, attr:str, value:Any) -> None:
self._nx_graph.nodes[node][attr] = value
- def delete_node_attribute(self, node, attr):
+ def set_node_attributes(self, values: Dict[Any, Any], name:str) -> None:
+ """Sets node attributes from a given value or dictionary of values
+
+ :param values: Dictionary of values to be set and node names as keys
+ :type values: Dict[Any, Any]
+ :param name: Name of the attribute to be set
+ :type name: str
+ """
+ nx.set_node_attributes(self._nx_graph, name=name, values=values)
+
+ def delete_node_attribute(self, node:Any, attr:str) -> None:
del self._nx_graph.nodes[node][attr]
-
- def has_edge(self, node1, node2):
+
+ def has_edge(self, node1:Any, node2:Any) -> bool:
"""
Test on edge existence.
:param node1: Name of first node
@@ -105,7 +143,7 @@ class Graph:
"""
return self._nx_graph.has_edge(node1, node2)
- def add_edge(self, node1, node2, **attr):
+ def add_edge(self, node1:Any, node2:Any, **attr) -> None:
"""
Add an edge.
:param node1: Name of first node
@@ -114,7 +152,7 @@ class Graph:
"""
self._nx_graph.add_edge(node1, node2, **attr)
- def remove_edge(self, node1, node2):
+ def remove_edge(self, node1:Any, node2:Any) -> None:
"""
Remove an edge.
:param node1: Name of first node
@@ -122,16 +160,16 @@ class Graph:
"""
self._nx_graph.remove_edge(node1, node2)
- def get_edge_attributes(self, node1, node2):
+ def get_edge_attributes(self, node1:Any, node2:Any) -> Dict[str, Any]:
"""
Get all edge attributes.
:param node1: Name of first node
:param node2: Name of second node
:return: All edge attributes.
"""
- return self._nx_graph.edges[node1, node2]
-
- def get_edge_attribute(self, node1, node2, attr):
+ return dict(self._nx_graph.edges[node1, node2])
+
+ def get_edge_attribute(self, node1:Any, node2:Any, attr:str, default:Optional[Any]=None) -> Any:
"""
Get an edge attribute.
:param node1: Name of first node
@@ -139,9 +177,9 @@ class Graph:
:param attr: Name of attribute to retrieve
:return: The value of the attribute.
"""
- return self._nx_graph.edges[node1, node2][attr]
-
- def set_edge_attribute(self, node1, node2, attr, value):
+ return self._nx_graph.edges[node1, node2].get(attr, default)
+
+ def set_edge_attribute(self, node1:Any, node2:Any, attr:str, value:Any) -> None:
"""
Set an edge attribute.
:param node1: Name of first node
@@ -151,7 +189,7 @@ class Graph:
"""
self._nx_graph[node1][node2][attr] = value
- def delete_edge_attribute(self, node1, node2, attr):
+ def delete_edge_attribute(self, node1:Any, node2:Any, attr:str) -> None:
"""
Delete an edge attribute. Raises an exception if the attribute doesn't exist.
:param node1: Name of first node
@@ -159,39 +197,36 @@ class Graph:
:param attr: Name of attribute to be deleted
"""
del self._nx_graph[node1][node2][attr]
-
- def __eq__(self, other) -> bool:
- return self._nx_graph == other._nx_graph
-
- def __hash__(self):
- return self._nx_graph.__hash__()
-
- def is_isomorphic(self, other, _node_match=None, _edge_match=None):
- """
- Determines the isomrphism with another graph, optionally including nodes or edges.
- :param other: Graph to compare against.
- :param _node_match: include nodes in comparison
- :param _edge_match: include edges in comparison
- :return: True/False if isomorphic
- """
- return nx.is_isomorphic(self._nx_graph, other._nx_graph,
- node_match=_node_match, edge_match=_edge_match)
-
+
+ def __eq__(self, other:Any) -> bool:
+ if self.__class__ != other.__class__:
+ return False
+ else:
+ return (self.get_nodes_with_attributes() == other.get_nodes_with_attributes()
+ and self.get_edges_with_attributes() == other.get_edges_with_attributes())
+
@property
- def nodes(self, data = False) -> Union[List, Dict]:
+ def nodes(self) -> Tuple[Any, ...]:
+ return tuple(self._nx_graph.nodes(data=False))
+
+ def get_nodes_with_attributes(self) -> Dict[Any,Dict[str,Any]]:
"""
Returns a list of nodes or a dictionary of nodes with a node data dictionary as values.
:param data: toggle extra node data
"""
- return self._nx_graph.nodes(data=data)
+ return dict(self._nx_graph.nodes(data=True))
@property
- def edges(self, data = False):
+ def edges(self) -> Tuple[Tuple[Any, Any], ...]:
"""
Returns a list of edges or a dictionary of nodes with an edge data dictionary as values.
:param data: toggle extra edge data
"""
- return self._nx_graph.edges(data=data)
+ return tuple(self._nx_graph.edges)
+
+ def get_edges_with_attributes(self) -> Dict[Tuple[Any, Any], Dict[str,Any]]:
+ return {(atom1, atom2):attr_dict for atom1, atom2, attr_dict
+ in self._nx_graph.edges(data=True)}
def connectivity_matrix(self) -> np.ndarray:
"""
@@ -202,106 +237,113 @@ class Graph:
"""
return nx.to_numpy_array(self._nx_graph, dtype=int)
- def relabel_nodes(self, mapping: Dict[int, int], copy: bool=False) -> Graph:
+ def relabel_nodes(self, mapping: Dict[Any, Any], copy: bool=False) -> Self:
"""
Renames the nodes according to the mapping. Nodes are renamed in place, unless the attribute copy is set to True.
:param mapping: dictionary in {old: new, ...} format
:param copy: if True, a copy of this object is returned
:return: a graph with relabeled nodes
"""
- newgraph = nx.relabel_nodes(self._nx_graph, mapping=mapping, copy=copy)
+ new_graph = nx.relabel_nodes(self._nx_graph, mapping=mapping, copy=copy)
if copy:
- return self._from_nx_graph(newgraph)
+ return self._from_nx_graph(new_graph)
return self
- def subgraph(self, nodes: Iterable) -> "Graph":
- """Returns a true copy of the subgraph consisting of the choosen nodes
+ def subgraph(self, nodes: Iterable[Any]) -> Self:
+ """Returns a true copy of the subgraph consisting of the chosen nodes
:param nodes: Iterable of nodes from graph to include in subgraph
:type nodes: Iterable
:return: Subgraph including given nodes
- :rtype: Graph
- """
- return self._from_nx_graph(nx.induced_subgraph(self._nx_graph,nodes))
+ :rtype: Self
+ """
+ return self._from_nx_graph(nx.subgraph(self._nx_graph, nodes).copy())
- def copy(self):
+ def copy(self) -> Self:
"""
Returns a copy of Graph.
:return: a copy of this Graph
"""
return self._from_nx_graph(self._nx_graph.copy())
- def get_subgraph_isomorphic_mappings(self, other: "Graph", _node_match=eq, _edge_match=eq):
-
- return nx.isomorphism.GraphMatcher(self._nx_graph, other._nx_graph,
- node_match=_node_match,
- edge_match=_edge_match).subgraph_isomorphisms_iter()
-
- def get_isomorphic_mappings(self, other: "Graph", _node_match=eq, _edge_match=eq) -> "Generator[Dict]":
- """
- Returns all possible mappings of the graph and the other graph onto eachother.
- :param other: Other Graph to compare with
- :type other: Graph
- :return: All possible mappings of the graph and the other graph onto eachother
- :rtype: Generator[Dict[self_node:other_node]]
- """
- return nx.isomorphism.GraphMatcher(self._nx_graph, other._nx_graph,
- node_match=_node_match,
+ def _get_isomorphic_mappings(self, other: Self, _node_match=eq, _edge_match=eq) -> Iterator[Dict[Any, Any]]:
+
+ return nx.isomorphism.GraphMatcher(self._nx_graph, other._nx_graph,
+ node_match=_node_match,
edge_match=_edge_match).isomorphisms_iter()
- def get_automorphic_mappings(self, _node_match=eq, _edge_match=eq) -> "Dict[node, node]":
- """
- Returns all possible mappings of the graph onto itself.
- Include node and edge attributes for matching.
- :return: Mapping
- :rtype: Dict[node, node]
+ def get_isomorphic_mappings(self, other: Self) -> Iterator[Dict[Any, Any]]:
+ """Isomorphic mappings between "self" and "other".
+
+ Generates all isomorphic mappings between "other" and "self".
+ All nodes and edges have to be present in both graphs.
+
+ :param other: Other Graph to be mapped onto self
+ :type other: Self
+ :return: Mappings from the nodes of self onto the nodes of other
+ :rtype: Generator[Dict[Any, Any]]
"""
- return self.get_isomorphic_mappings(self, _node_match=_node_match,
- _edge_match=_edge_match)
+ return self._get_isomorphic_mappings(other=other, _node_match=eq, _edge_match=eq)
- def automorphic_groups_of_nodes(self, _node_match=eq, _edge_match=eq) -> Set[FrozenSet["Node"]]:
- mappings = tuple(self.get_automorphic_mappings(_node_match=_node_match,
- _edge_match=_edge_match))
- groups = {key_node: set() for key_node in mappings[0]}
- for mapping in mappings:
- for (map_from_node, map_to_node) in mapping.items():
- groups[map_from_node].add(map_to_node)
- return {frozenset(i) for i in groups.values()}
-
- def get_node_with_n_neighbors(self, include_more_than_n_neighbors=True, n_neighbors=0) -> list:
- compare = n_neighbors.__le__ if include_more_than_n_neighbors else n_neighbors.__eq__
- return [node for node in self._nx_graph.nodes if compare(len(self.neighbors(node)))]
+ def is_isomorphic(self, other: Self) -> bool:
+ """Check if the graphs are isomorphic
+ :param other: Self to compare against.
+ :type other: Self
+ :return: True/False if isomorphic
+ :rtype: bool
+ """
+ return any(self.get_isomorphic_mappings(other))
-class UndirectedGraph(Graph):
+class UndirectedGraph(_Graph):
+ """
+ Graph class which currently uses networkx graphs in the background.
+ Consists of nodes and edges. Can have attributes on nodes and edges.
+ Only one edge between two nodes is allowed. Edges do not have a direction.
+ Graphs are considered equal if they have identical nodes and edges with the identical attributes.
+ """
@property
- def connected_components(self) -> "Generator[Set]":
+ def connected_components(self) -> Tuple[Set[int], ...]:
"""A generator of sets of nodes, one for each component of the graph
:return: sets of connected nodes
:rtype: Generator[Set]
- """
- return nx.connected_components(self._nx_graph)
+ """
+ return tuple(nx.connected_components(self._nx_graph))
+
-
-class DiGraph(Graph):
+class DirectedGraph(_Graph):
+ """
+ Graph class which currently uses networkx graphs in the background.
+ Consists of nodes and edges. Can have attributes on nodes and edges.
+ Edges have a direction. Only one edge between two nodes is allowed per direction.
+ Graphs are considered equal if they have identical nodes and edges with the identical attributes.
+ """
_nx_graph: nx.DiGraph
-
- def __init__(self, _nx_graph:nx.DiGraph = None) -> None:
- self._nx_graph = _nx_graph if _nx_graph else nx.DiGraph()
+
+ def __init__(self) -> None:
+ self._nx_graph = nx.DiGraph()
+
+ @classmethod
+ def _from_nx_graph(cls, nx_graph: nx.DiGraph) -> Self:
+ newgraph = cls()
+ newgraph._nx_graph = nx_graph.copy()
+ return newgraph
def in_degree(self) -> Iterable[Tuple[int, int]]:
"""
Holds tuples of nodes and their node in-degree, which is the sum of (the weights of) all entering edges.
- :return: an iterator of two-tuples of (node, in-degree).
+ :return: an iterator of two-tuples of (node, in-degree)
+ :rtype: Iterable[Tuple[int, int]]
"""
return self._nx_graph.in_degree
def out_degree(self) -> Iterable[Tuple[int, int]]:
"""
Holds tuples of nodes and their node out-degree, which is the sum of (the weights of) all leaving edges.
- :return: an iterator of two-tuples of (node, out-degree).
+ :return: an iterator of two-tuples of (node, out-degree)
+ :rtype: Iterable[Tuple[int, int]]
"""
return self._nx_graph.out_degree
@@ -309,52 +351,74 @@ class DiGraph(Graph):
"""
Finds and returns all sets of nodes which are connected, while disregarding any edge direction.
:return: iterable sets of nodes
+ :rtype: Iterable[Set]
"""
return nx.weakly_connected_components(self._nx_graph)
+ def get_isomorphic_mappings(self, other: _Graph) -> Iterator[Dict[Any, Any]]:
+ """
+ Returns all possible mappings of the graph and the other graph onto eachother.
+ :param other: Other Graph to compare with
+ :type other: Graph
+ :return: All possible mappings of the graph and the other graph onto eachother
+ :rtype: Generator[Dict[self_node:other_node]]
+ """
+ return self._get_isomorphic_mappings(other=other, _node_match=eq, _edge_match=eq)
+
+ def _get_isomorphic_mappings(self, other: _Graph, _node_match=eq, _edge_match=eq) -> Iterator[Dict[Any, Any]]:
+ return nx.isomorphism.DiGraphMatcher(self._nx_graph, other._nx_graph,
+ node_match=_node_match,
+ edge_match=_edge_match).isomorphisms_iter()
-class MolGraph:
- _graph: UndirectedGraph
+class MolGraph:
"""
- Represents a molecular Graph with atoms (as nodes) and bonds (as edges).
- Id used for the atoms should be int.
- The "atom_type" attribute is mandatory on every atom.
- The "bond_order" attribute is not mandatory on bonds.
+ Graph representing a molecular entity. Nodes represent atoms and edges represent bonds. All nodes have an `atom_type` attribute of type `Element`.
+ The node ids should be integers. The graph is considered equal to another graph, iff. they are isomorphic and of the same type.
"""
- def __init__(self, _graph:Optional[UndirectedGraph]= None) -> None:
- self._graph = _graph if _graph else UndirectedGraph()
-
- def __hash__(self):
- return self._graph.__hash__()
-
- def __len__(self) -> int:
- return len(self._graph)
-
- #ToDo:def __str__(self) -> str:
- #return self._graph.__str__()
-
- def is_isomorphic(self, other: MolGraph, _node_match=None, _edge_match=None):
- '''
- Determines the isomrphism with another graph, optionally including nodes or edges.
- :param other: Graph to compare against.
- :param _node_match: include nodes in comparison
- :param _edge_match: include edges in comparison
- :return: True/False if isomorphic
- '''
- return self._graph.is_isomorphic(other._graph, _node_match=_node_match, _edge_match=_edge_match)
-
- def bonded_to(self, atom):
+ _graph: UndirectedGraph
+
+ def __init__(self, mol_graph:Optional[MolGraph]=None):
+ if mol_graph is not None and getattr(mol_graph, "_graph", None) is not None:
+ self._graph = mol_graph._graph
+ else:
+ self._graph = UndirectedGraph()
+
+ def __eq__(self, other: object) -> bool:
+ if not isinstance(other, type(self)):
+ return False
+ else:
+ return self.is_isomorphic(other)
+
+ @property
+ def atoms(self,) -> Tuple[int, ...]:
"""
- Returns a list of atoms connected to the atom.
- :param atom: Id of the atom.
- :type atom: int
- :return: List of atoms connected to the atom.
- :rtype: list
+ :return: Returns all atoms of the molecule
+ :rtype: Tuple[int]
"""
- return self._graph.neighbors(atom)
-
- def has_atom(self, atom) -> bool:
+ atoms = self._graph.nodes
+ return atoms
+
+ @property
+ def atom_types(self, ) -> Tuple[Element, ...]:
+ """
+ :return: Returns a list of all atom types in the MolGraph
+ :rtype: List
+ """
+ return tuple(self.get_atom_attribute(atom, 'atom_type') for atom in self.atoms)
+
+ @property
+ def n_atoms(self,) -> int:
+ """
+ :return: Returns number of atoms in the MolGraph
+ :rtype: int
+ """
+ return len(self._graph.nodes)
+
+ def __len__(self) -> int:
+ return self.n_atoms
+
+ def has_atom(self, atom:int) -> bool:
"""Returns True if the molecules contains an atom with this id.
:param atom: Atom
@@ -363,8 +427,8 @@ class MolGraph:
:rtype: bool
"""
return self._graph.has_node(atom)
-
- def add_atom(self, atom, atom_type, **attr):
+
+ def add_atom(self, atom:int, atom_type:int|str|Element, **attr) -> None:
"""Adds atom to the MolGraph
:param atom: Atom ID
@@ -373,9 +437,11 @@ class MolGraph:
:type atom_type: Element
"""
atom_type = PTOE[atom_type]
- self._graph.add_node(atom, atom_type=atom_type, **attr)
- def remove_atom(self, atom):
+ # parse numpy.int64, etc. to int
+ self._graph.add_node(int(atom), atom_type=atom_type, **attr)
+
+ def remove_atom(self, atom:int) -> None:
"""Removes atom from graph.
:param atom: Atom ID
@@ -383,7 +449,75 @@ class MolGraph:
"""
self._graph.remove_node(atom)
- def has_bond(self, atom1, atom2) -> bool:
+ def get_atom_attribute(self, atom:int, attr:str, default: Optional[Any]=None) -> Any:
+ """
+ :param atom: Atom
+ :type atom: int
+ :param attr: Attribute
+ :type attr: str
+ :return: Returns the value of the attribute of the atom
+ :rtype: Any
+ """
+ return self._graph.get_node_attribute(atom, attr=attr, default=default)
+
+ def set_atom_attribute(self, atom:int, attr:str, value:Any) -> None:
+ """
+ Sets the Value of the Attribute on Atom.
+ :param atom: Atom
+ :type atom: int
+ :param attr: Attribute
+ :type attr: str
+ :param value: Value
+ :type value: Any
+ :raises ValueError: The attribute "atom_type" can only have values of type Element
+ """
+ if attr == "atom_type":
+ try:
+ value = PTOE[value]
+ except KeyError:
+ raise ValueError(f"'{value}' can not be used as atom_type for {self.__class__.__name__}")
+ self._graph.set_node_attribute(atom, attr=attr, value=value)
+
+ def delete_atom_attribute(self, atom:int, attr:str) -> None:
+ """
+ Deletes the Attribute of the Atom
+ :param atom: Atom ID
+ :type atom: int
+ :param attr: Attribute
+ :type attr: str
+ :raises ValueError: The attribute "atom_type" can not be deleted
+ """
+ if attr == "atom_type":
+ raise ValueError("atom_type can not be deleted")
+ else:
+ self._graph.delete_node_attribute(atom, attr=attr)
+
+ def get_atom_attributes(self, atom:int) -> Dict[str, Any]:
+ """
+ :param atom: Atom
+ :type atom: int
+ :return: Returns all attributes of the atom
+ :rtype: Dict[str, Any]
+ """
+ return self._graph.get_node_attributes(atom)
+
+ def get_atoms_with_attributes(self) -> Dict[int,Dict[str,Any]]:
+ """
+ :return: Returns all atoms in the MolGraph with their attributes
+ :rtype: Dict[int:Dict[str:Any]]
+ """
+ return self._graph.get_nodes_with_attributes()
+
+ @property
+ def bonds(self,) -> Tuple[Tuple[int, int], ...]:
+ """
+ :return: Returns all bonds in the MolGraph
+ :rtype: Tuple[Tuple[int, int], ...]
+ """
+ bonds = self._graph.edges
+ return bonds
+
+ def has_bond(self, atom1:int, atom2:int) -> bool:
"""Returns True if bond is in MolGraph.
:param atom1: Atom1
@@ -394,8 +528,8 @@ class MolGraph:
:rtype: bool
"""
return self._graph.has_edge(atom1, atom2)
-
- def add_bond(self, atom1, atom2, **attr):
+
+ def add_bond(self, atom1:int, atom2:int, **attr) -> None:
"""Adds bond between Atom1 and Atom2.
:param atom1: Atom1
@@ -403,9 +537,10 @@ class MolGraph:
:param atom2: Atom2
:type atom2: int
"""
- self._graph.add_edge(atom1, atom2, **attr)
+ # parse numpy.int64, etc. to int
+ self._graph.add_edge(int(atom1), int(atom2), **attr)
- def remove_bond(self, atom1, atom2):
+ def remove_bond(self, atom1:int, atom2:int) -> None:
"""
Removes bond between Atom1 and Atom2.
:param atom1: Atom1
@@ -415,90 +550,20 @@ class MolGraph:
"""
self._graph.remove_edge(atom1, atom2)
- def __eq__(self, other) -> bool:
- """
- Compares if two MolGraphs are equal.
- To ensure this all Atoms, Edges and their Attributes have to be identical.
- :param other: MolGraph to compare with
- :type other: MolGraph
- :return: True if MolGraphs are equal
- :rtype: bool
- """
- return self._graph == other._graph
-
- def atoms(self,) -> List:
- """
- :return: Returns list of all atoms in the MolGraph
- :rtype: List
- """
- return list(self._graph.nodes)
-
- @property
- def n_atoms(self,) -> int:
- """
- :return: Returns number of atoms in the MolGraph
- :rtype: int
- """
- return len(self._graph.nodes)
-
- def bonds(self,) -> List[Tuple]:
- """
- :return: Returns a list of all bonds in the MolGraph
- :rtype: List[Tuple[atom1, atom2]]
- """
- return list(self._graph.edges)
-
- @property
- def atom_types(self, ) -> List[Element]:
- """
- :return: Returns a list of all atom types in the MolGraph
- :rtype: List
- """
- return [self.get_atom_attribute(atom, 'atom_type') for atom in self.atoms()]
-
- def get_atom_attribute(self, atom, attr):
- """
- :param atom: Atom
- :type atom: int
- :param attr: Attribute
- :type attr: Any
- :return: Returns the value of the attribute of the atom
- :rtype: Any
- """
- return self._graph.get_node_attribute(atom, attr=attr)
-
- def get_bond_attribute(self, atom1, atom2, attr):
+ def get_bond_attribute(self, atom1:int, atom2:int, attr:str, default: Optional[Any]=None) -> Any:
"""
:param atom1: Atom1
:type atom1: int
:param atom2: Atom2
:type atom2: int
:param attr: Attribute
- :type attr: Any
+ :type attr: str
:return: Returns the value of the attribute of the bond between Atom1 and Atom2
:rtype: Any
"""
- return self._graph.get_edge_attribute(atom1, atom2, attr=attr)
-
- def set_atom_attribute(self, atom, attr, value):
- """
- Sets the Value of the Attribute on Atom.
- :param atom: Atom
- :type atom: int
- :param attr: Attribute
- :type attr: Any
- :param value: Value
- :type value: Any
- :raises ValueError: The attribute "atom_type" can only have values of type Element
- """
- if attr == "atom_type":
- try:
- value = PTOE[value]
- except KeyError:
- raise ValueError(f"'{value}' can not be used as atom_type for {self.__class__.__name__}")
- self._graph.set_node_attribute(atom, attr=attr, value=value)
+ return self._graph.get_edge_attribute(atom1, atom2, attr=attr, default=default)
- def set_bond_attribute(self, atom1, atom2, attr, value):
+ def set_bond_attribute(self, atom1:int, atom2:int, attr:str, value:Any) -> None:
"""
Sets the Attribute of the bond between Atom1 and Atom2.
The Attribute "bond_order" can only have numerical values
@@ -507,42 +572,56 @@ class MolGraph:
:param atom2: Atom2
:type atom2: int
:param attr: Attribute
- :type attr: Any
+ :type attr: str
:param value: Value
:type value: Any
- :raises ValueError: The attribute "bond_order" has to be a numeric value
+ :raises ValueError: The attribute "bond_order" has to be a number
"""
if attr == "bond_order" and not isinstance(value, Number):
raise ValueError("bond_order has to be a number")
else:
self._graph.set_edge_attribute(atom1, atom2, attr=attr, value=value)
- def delete_atom_attribute(self, atom, attr):
- """
- Deletes the Attribute of the Atom
- :param atom: Atom ID
- :type atom: int
- :param attr: Attribute
- :type attr: Any
- :raises ValueError: The attribute "atom_type" can not be deleted
- """
- if attr == "atom_type":
- raise ValueError("atom_type can not be deleted")
- else:
- self._graph.delete_node_attribute(atom, attr=attr)
-
- def delete_bond_attribute(self, atom1, atom2, attr):
+ def delete_bond_attribute(self, atom1:int, atom2:int, attr:str) -> None:
"""
Deletes the Attribute of the bond between Atom1 and Atom2
- :param atom1:
+ :param atom1:
:type atom1: int
:param atom2: Atom1
:type atom2: int
:param attr: Attribute
- :type attr: Any
+ :type attr: str
"""
self._graph.delete_edge_attribute(atom1, atom2, attr=attr)
+ def get_bond_attributes(self, atom1:int, atom2:int) -> Dict[str, Any]:
+ """
+ :param atom1: Atom1
+ :type atom1: int
+ :param atom2: Atom2
+ :type atom2: int
+ :return: Returns all attributes of the bond between Atom1 and Atom2
+ :rtype: Dict[str, Any]
+ """
+ return self._graph.get_edge_attributes(atom1, atom2)
+
+ def get_bonds_with_attributes(self) -> Dict[Tuple[int,int],Dict[str,Any]]:
+ """
+ :return: Returns all bonds in the MolGraph
+ :rtype: Dict[Tuple[int,int]:Dict[str:Any]]
+ """
+ return self._graph.get_edges_with_attributes()
+
+ def bonded_to(self, atom:int) -> Tuple[int, ...]:
+ """
+ Returns the atoms connected to the atom.
+ :param atom: Id of the atom.
+ :type atom: int
+ :return: Tuple of atoms connected to the atom.
+ :rtype: Tuple[int]
+ """
+ return self._graph.neighbors(atom)
+
def connectivity_matrix(self) -> np.ndarray:
"""
Returns a connectivity matrix of the graph. Order is the same as in self.nodes()
@@ -552,85 +631,98 @@ class MolGraph:
"""
return self._graph.connectivity_matrix()
- def to_mol(self, charge = 0, generate_bond_orders=True,
- allow_charged_fragments = False, geos=None ) -> rdkit.Chem.rdchem.Mol:
+ def to_mol(self, generate_bond_orders = False, allow_charged_fragments=False,
+ charge:int = 0, geos:Optional[List[Geometry]] = None, ) -> rdkit.Chem.rdchem.Mol:
"""
Creates a RDKit mol object using the connectivity of the mol graph.
Conformers can be added to the mol object from Geometries.
- Bond orders can be assigned automatically using the algorithm from
+ Bond orders can be assigned automatically using the algorithm from
DOI: 10.1002/bkcs.10334
Yeonjoon Kim and Woo Youn Kim
"Universal Structure Conversion Method for Organic Molecules:
From Atomic Connectivity to Three-Dimensional Geometry"
Bull. Korean Chem. Soc.
2015, Vol. 36, 1769-1777
+
:param mol_graph: Molecular graph to take the connectivity from
:type mol_graph: MolGraph
:param generate_bond_orders: should bond orders be guessed or default to SINGLE
:type generate_bond_orders: bool
- :param allow_charged_fragments: If false radicals are formed and if True
- ions are preferred, defaults to False.
- bond_orders has to be set to true to be able to
- assign charges to fragments.
+ :param allow_charged_fragments: If false radicals are formed and if True
+ ions are preferred, defaults to False.
+ bond_orders has to be set to true to be able to
+ assign charges to fragments.
:type allow_charged_fragments: bool, optional
- :param charge: charge of the whole molecule, defaults to 0, only possible if
- allow_charged_fragments is True, because only rdkit allows only
- atoms to be charged and the charge of the molecule is calculated
+ :param charge: charge of the whole molecule, defaults to 0, only possible if
+ allow_charged_fragments is True, because only rdkit allows only
+ atoms to be charged and the charge of the molecule is calculated
based on them.
:type charge: int, optional
:return: RDKit molecule
:rtype: rdkit.Chem.rdchem.Mol
- """
- return graph2mol(self, charge=charge,
+ """
+
+ return graph2mol(self, charge=charge, bond_orders = generate_bond_orders,
allow_charged_fragments=allow_charged_fragments, geos=geos)
-
- def relabel_atoms(self, mapping: "Dict[old, new]", copy: bool=True):
- """
+ def relabel_atoms(self, mapping: Dict[int, int], copy: bool=True) -> Self:
+ """Changes the atom labels according to mapping.
:param mapping: Dict used for map old atom labels to new atom labels
- :type mapping: Dict[old_label, new_label]
+ :type mapping: Dict[int, int]
:param copy: defines if the relabeling is done inplace or a new object should be created
:type copy: bool
:return: this object (self) or a new instance of self.__class__
+ :rtype: Self
"""
- newgraph = self._graph.relabel_nodes(mapping=mapping, copy=copy)
- if copy:
- return self.__class__(newgraph)
- return self
+ new_graph = self._graph.relabel_nodes(mapping=mapping, copy=copy)
+ if copy is True:
+ new_mol_graph = self.__class__()
+ new_mol_graph._graph = new_graph
+ return new_mol_graph
+ if copy is False:
+ return self
- def connected_components(self) -> "List[Set[Atoms]]":
+ def connected_components(self) -> Tuple[Set[int], ...]:
"""
- :return: Returns a list of sets of connected components
- :rtype: List[Set[Atoms]]
+ :return: Returns the connected components of the graph
+ :rtype: Tuple[Set[int], ...]
"""
- return [*self._graph.connected_components]
+ return self._graph.connected_components
- def node_connected_component(self, atom_id) -> "Set[Atoms]":
+ def node_connected_component(self, atom:int) -> Set[int]:
"""
- :param atom_id: atom id
+ :param atom: atom id
+ :type atom: int
:return: Returns the connected component that includes atom_id
:rtype: Set[Atoms]
"""
- return nx.node_connected_component(self._graph._nx_graph, atom_id)
+ return nx.node_connected_component(self._graph._nx_graph, atom)
- def subgraph(self, atoms: Iterable[int]):
+ def subgraph(self, atoms: Iterable[int]) -> Self:
"""
- Returns a subgraph copy of the MolGraph only containing the given atoms
- :param atoms: Iterable of atom ids to be
- :type atoms: Iterable
+ Returns a subgraph copy only containing the given atoms
+ :param atoms: Iterable of atom ids to be
+ :type atoms: Iterable[Int]
:return: Subgraph
- :rtype: MolGraph
+ :rtype: Self
"""
- return self.__class__(_graph=self._graph.subgraph(atoms))
-
- def copy(self) -> "MolGraph":
+ subgraph = self.__class__()
+ subgraph._graph = self._graph.subgraph(atoms)
+ return subgraph
+
+ def copy(self) -> Self:
"""
- :return: returns a copy of the MolGraph
+ :return: returns a copy of self
+ :rtype: Self
"""
- return self.__class__(self._graph.copy())
+ graph = self.__class__()
+ graph._graph = self._graph.copy()
+ return graph
- def bonds_from_bond_order_matrix(self, matrix, threshold=0.5, include_bond_order=False):
- """
+ def bonds_from_bond_order_matrix(self, matrix:np.ndarray|scipy.sparse.sparray,
+ threshold:float=0.5,
+ include_bond_order:bool=False) -> None:
+ """
Adds bonds the the graph based on bond orders from a matrix
:param matrix: Bond order Matrix
:type matrix: np.ndarray
@@ -640,28 +732,34 @@ class MolGraph:
:type include_bond_order: bool, optional
"""
if not np.shape(matrix) == (len(self), len(self)):
- raise ValueError(f"matrix has the wring shape. shape of matrix is {np.shape(matrix)}, but {len(self), len(self)} is expected")
- connectivity_matrix = np.heaviside(matrix - threshold, 0)
- for i, j in combinations(self.atoms(), 2):
- if connectivity_matrix[i][j] >= threshold:
- if include_bond_order:
- self.add_bond(i, j, bond_order=matrix[i][j])
- else:
- self.add_bond(i, j)
+ raise ValueError("Matrix has the wrong shape. shape of matrix is "
+ f"{np.shape(matrix)}, but {len(self), len(self)} "
+ "expected")
+
+ # indeces of bonds
+ bonds = (matrix > threshold).nonzero()
- def get_isomorphic_mappings(self, other: "MolGraph", _node_match=eq, _edge_match=eq) -> "Generator[Dict[node, node]]":
+ for i, j in zip(*bonds):
+ if include_bond_order:
+ self.add_bond(i, j, bond_order=matrix[i,j])
+ else:
+ self.add_bond(i, j)
+
+ @classmethod
+ def from_composed_molgraphs(cls, mol_graphs: Iterable[Self]) -> Self:
"""
- :param other: Other Graph to compare with
- :type other: Graph
- :return: Returns all possible mappings of the graph onto the other graph
- :rtype: Dict[atom_self,atom_other]
+ Combines all graphs in the iterable into one. Duplicate nodes or edges are overwritten,
+ such that the resulting graph only contains one node or edge with that name.
+ Duplicate attributes of duplicate nodes or edges are also overwritten in order of iteration.
+ :param molgraphs: Iterable of MolGraph that will be composed into a single MolGraph
+ :type molgraphs: Iterable[Self]
"""
- return self._graph.get_isomorphic_mappings(other._graph, \
- _node_match=_node_match, _edge_match=_edge_match)
-
+ new_graph = cls()
+ new_graph._graph = UndirectedGraph.from_composed_graphs([m._graph for m in mol_graphs])
+ return new_graph
@classmethod
- def from_atom_types_and_bond_order_matrix(cls, atom_types: List[Union[int, Element, str]], matrix, threshold=0.5,
+ def from_atom_types_and_bond_order_matrix(cls, atom_types: Sequence[int| Element| str], matrix: np.ndarray, threshold=0.5,
include_bond_order=False):
"""
@@ -676,22 +774,31 @@ class MolGraph:
:return: Returns MolGraph
:rtype: MolGraph
"""
+ if not len(atom_types) == np.shape(matrix)[0] == np.shape(matrix)[1]:
+ raise ValueError("atom_types and matrix have to have the same length")
new_mol_graph = cls()
- for i, atom_type in enumerate(atom_types): # ToDo: how to define atom_id for graph
- new_mol_graph.add_atom(i, atom_type=PTOE[atom_type])
- new_mol_graph.bonds_from_bond_order_matrix(matrix=matrix, threshold=threshold, include_bond_order=include_bond_order)
- return new_mol_graph
+ gt_thresh = (matrix > threshold) * matrix
+ if include_bond_order is True:
+ new_graph = new_mol_graph._graph.from_numpy_array(gt_thresh, edge_attr="bond_order")
+ else:
+ new_graph = new_mol_graph._graph.from_numpy_array(gt_thresh)
+
+ new_graph.set_node_attributes({i: PTOE[atom_type] for i, atom_type in enumerate(atom_types)}, name="atom_type")
+
+ new_mol_graph._graph = new_graph
+
+ return new_mol_graph
@classmethod
- def from_geometry_and_bond_order_matrix(cls, geo: Geometry, matrix:np.ndarray, threshold=0.5,
- include_bond_order=False):
+ def from_atom_types_and_bond_order_sparse_array(cls, atom_types: Sequence[int| Element| str], sp_arr:scipy.sparse.sparray,
+ threshold:float=0.5, include_bond_order=False):
"""
- Creates a MolGraph object from a Geometry and a bond order matrix
- :param geo: Geometry
- :type geo: Geometry
- :param matrix: Bond order matrix
- :type matrix: np.ndarray
+
+ :param atom_types: list of atom types as integers or symbols, must correspond to the array
+ :type atom_types:
+ :param matrix: scipy.sparse.sparray of bond orders or connectivities ([0..1])
+ :type matrix: scipy.sparse.sparray
:param threshold: Threshold for bonds to be included as edges, defaults to 0.5
:type threshold: float, optional
:param include_bond_order: If bond orders should be included as edge attributes, defaults to False
@@ -699,33 +806,90 @@ class MolGraph:
:return: Returns MolGraph
:rtype: MolGraph
"""
- new_mol_graph = cls.from_atom_types_and_bond_order_matrix(geo.atom_types, matrix, threshold=threshold, include_bond_order=include_bond_order)
+ if not len(atom_types) == np.shape(sp_arr)[0] == np.shape(sp_arr)[1]:
+ raise ValueError("atom_types and matrix have to have the same length")
+ new_mol_graph = cls()
+ with warnings.catch_warnings():
+ warnings.simplefilter(action="ignore", category=scipy.sparse.SparseEfficiencyWarning)
+
+ # catching SparseEfficiencyWarning:
+ # Comparing a sparse matrix with a scalar greater than zero using < is inefficient, try using >= instead.
+ gt_thresh = (threshold > sp_arr ) * sp_arr
+
+ if include_bond_order is True:
+ new_graph = new_mol_graph._graph.from_numpy_array(gt_thresh, edge_attr="bond_order")
+ else:
+ new_graph = new_mol_graph._graph.from_numpy_array(gt_thresh)
+
+ new_graph.set_node_attributes({i: PTOE[atom_type] for i, atom_type in enumerate(atom_types)}, name="atom_type")
+
+ new_mol_graph._graph = new_graph
+
return new_mol_graph
@classmethod
- def from_composed_molgraphs(cls, molgraphs: Iterable[MolGraph]):
+ def from_geometry_and_bond_order_matrix(cls: Type[Self], geo: Geometry, matrix: np.ndarray,
+ threshold:float=0.5, include_bond_order:bool=False) -> Self:
"""
- Combines all graphs in the iterable into one. Duplicate nodes or edges are overwritten,
- such that the resulting graph only contains one node or edge with that name.
- Duplicate attributes of duplicate nodes or edges are also overwritten in order of iteration.
- :param molgraphs: Iterable of MolGraph that will be composed into a single MolGraph
- :type molgraphs
+ Creates a graph of a molecule from a Geometry and a bond order matrix.
+ :param geo: Geometry
+ :type geo: Geometry
+ :param matrix: Bond order matrix
+ :type matrix: np.ndarray
+ :param threshold: Threshold for bonds to be included as edges, defaults to 0.5
+ :type threshold: float, optional
+ :param include_bond_order: If bond orders should be included as edge attributes, defaults to False
+ :type include_bond_order: bool, optional
+ :return: Graph of Molecule
+ :rtype: Self
"""
- newgraph = cls()._graph.from_composed_graphs([m._graph for m in molgraphs])
- return cls(newgraph)
+ new_mol_graph = cls.from_atom_types_and_bond_order_matrix(geo.atom_types, matrix, threshold=threshold, include_bond_order=include_bond_order)
+ return new_mol_graph
@classmethod
- def from_geometry_and_switchingfunction(cls, geo: Geometry, \
- switching_function:ISwitchingFunction = None):
+ def from_geometry(cls: Type[Self], geo: Geometry, \
+ switching_function:Optional[ISwitchingFunction] = None) -> Self:
"""
- Creates a MolGraph from a Greometry and a switching Function. Uses the Default switching function if none are given
- :param geo:
+ Creates a graph of a molecule from a Geometry and a switching Function.
+ Uses the Default switching function if none are given
+ :param geo:
:type geo: Geometry
- :return: Returns MolGraph
- :rtype: MolGraph
+ :param switching_function: Function to determine if two atoms are connected
+ :type switching_function: ISwitchingFunction, optional
+ :return: graph of molecule
+ :rtype: Self
"""
switching_function = switching_function if switching_function is not None else StepSwitchingFunction()
connectivity_matrix = switching_function.array(geo.coords, geo.atom_types)
-
return cls.from_geometry_and_bond_order_matrix(geo, connectivity_matrix,)
+ def get_isomorphic_mappings(self, other: Self) -> Iterator[Dict[int, int]]:
+ """Isomorphic mappings between "self" and "other".
+
+ Generates all isomorphic mappings between "other" and "self".
+ All atoms and bonds have to be present in both graphs.
+
+ :param other: Other Graph to compare with
+ :type other: Self
+ :return: Mappings from the atoms of self onto the atoms of other
+ :rtype: Iterator[Dict[int, int]]
+ :raises TypeError: Not defined for objects different types
+ """
+ return self._get_isomorphic_mappings(other=other, _node_match=eq, _edge_match=eq)
+
+ def _get_isomorphic_mappings(self, other: Self, _node_match=eq, _edge_match=eq) -> Iterator[Dict[int, int]]:
+ if type(self) != type(other):
+ raise TypeError(f"Not defined for objects of type {type(self)} and {type(other)}")
+ return self._graph._get_isomorphic_mappings(other._graph, \
+ _node_match=_node_match, _edge_match=_edge_match)
+
+ def is_isomorphic(self, other: Self) -> bool:
+ """
+ Checks if the graph is isomorphic to another graph.
+
+ :param other: other graph
+ :type other: Self
+ :return: True if isomorphic
+ :rtype: bool
+ """
+ return any(self.get_isomorphic_mappings(other))
diff --git a/src/chemtrayzer/core/kinetics.py b/src/chemtrayzer/core/kinetics.py
index a003d92fa9edadcb4a9328fc7ef16e3bd10a00bb..892e50a67dcf75b01dca96da3253939ddfe2424d 100644
--- a/src/chemtrayzer/core/kinetics.py
+++ b/src/chemtrayzer/core/kinetics.py
@@ -3,7 +3,6 @@
This module contains classes and functions for working with and representing
reaction kinetics and reaction network.
"""
-from __future__ import annotations
from abc import ABCMeta, abstractmethod
from numbers import Number
@@ -11,6 +10,7 @@ from typing import Union
import numpy as np
+from chemtrayzer.core.chemid import Reaction
class ReactionRate(metaclass=ABCMeta):
'''base class for all (purely T-dependent) reaction rates
diff --git a/src/chemtrayzer/core/lot.py b/src/chemtrayzer/core/lot.py
index 421986c367c25ed67b87cfaccb0578de6983ef6d..bdf1ad5a50a942e0a3dc3767f243d795ac436072 100644
--- a/src/chemtrayzer/core/lot.py
+++ b/src/chemtrayzer/core/lot.py
@@ -4,9 +4,11 @@ Contains classes for identifying and representing the level of theory (LOT) used
to calculate a given property.
"""
+
import dataclasses
import hashlib
import json
+import logging
import os
from dataclasses import dataclass, field
from string import Template
@@ -198,7 +200,7 @@ class PESMethod:
citation: str = field(compare=False, hash=False, default=None, kw_only=True)
"""A DOI, Bibtex string or similar for the method. This variable will not be
used in comparisions or hashing.
-
+
It will always be set to None and can be changed after initialization."""
description: str = field(compare=False, hash=False, default=None, kw_only=True)
"""description of the method (ignored during comparisons)"""
@@ -307,7 +309,7 @@ class DLPNO_CCSD_T(CoupledCluster):
"""DLPNO-CCSD(T)"""
aux_basis: BasisSet = field(compare=False, hash=False)
- """ORCA uses RI for integral transformations, so an auxiliary basis set is
+ """ORCA uses RI for integral transformations, so an auxiliary basis set is
required. """
@@ -366,11 +368,12 @@ class QMSoftware:
ORCA: ClassVar["QMSoftware"]
GAUSSIAN: ClassVar["QMSoftware"]
TURBOMOLE: ClassVar["QMSoftware"]
-
+ DFTBPLUS: ClassVar["QMSoftware"]
QMSoftware.ORCA = QMSoftware(name="ORCA")
QMSoftware.GAUSSIAN = QMSoftware(name="GAUSSIAN")
QMSoftware.TURBOMOLE = QMSoftware(name="TURBOMOLE")
+QMSoftware.DFTBPLUS = QMSoftware(name="DFTBPLUS")
@dataclass(frozen=True, eq=True)
diff --git a/src/chemtrayzer/core/md.py b/src/chemtrayzer/core/md.py
index 10a8e956e7bcee8d25dbcb0a3f34a669f485a8c9..7078d70cbb879e1f2632d0bbb89e5b30f33919b6 100644
--- a/src/chemtrayzer/core/md.py
+++ b/src/chemtrayzer/core/md.py
@@ -1,13 +1,16 @@
"""Molecular Dynamics
-This module contains classes and functions used to analyse molecular dynamics
+This module contains classes and functions used to analys molcular dynamics
simulations.
"""
+
from __future__ import annotations
from abc import ABC, abstractmethod
from dataclasses import dataclass
from enum import Enum, auto
+from itertools import combinations
+from os import PathLike
from typing import Iterable
import numpy as np
@@ -15,6 +18,7 @@ import numpy as np
from chemtrayzer.core.coords import ChainOfStates, Geometry
from chemtrayzer.core.graph import MolGraph
from chemtrayzer.core.lot import LevelOfTheory
+from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
from chemtrayzer.core.periodic_table import Element
from chemtrayzer.engine.jobsystem import Job
@@ -22,9 +26,10 @@ from chemtrayzer.engine.jobsystem import Job
# MD metadata
################################################################################
+
class MDIntegrator(Enum):
- VELOCITY_VERLET = 'velocity Verlet'
- LEAPFROG = 'leapfrog'
+ VELOCITY_VERLET = "velocity Verlet"
+ LEAPFROG = "leapfrog"
################################################################################
@@ -32,80 +37,107 @@ class MDIntegrator(Enum):
################################################################################
@dataclass
class MDThermostat:
- '''base class for different thermostats'''
+ """base class for different thermostats"""
+
tau: float
- '''coupling time constant [fs]'''
+ """coupling time constant [fs]"""
+
class BerendsenTStat(MDThermostat):
- '''Berendsend thermostat (usually only used for equlibiration)'''
+ """Berendsend thermostat (usually only used for equlibiration)"""
+
@dataclass
class NoseHooverTStat(MDThermostat):
- '''chained Nosé-Hoover thermostat'''
+ """chained Nosé-Hoover thermostat"""
+
chain_length: int = 3
+
class VelocityRescalingTStat(MDThermostat):
- '''Berendsen thermostat with an added stochasitc term that enusres that the
- correct ensemble is sampled (Bussi-Donadio-Parrinello thermostat).'''
+ """Berendsen thermostat with an added stochasitc term that enusres that the
+ correct ensemble is sampled (Bussi-Donadio-Parrinello thermostat)."""
+
@dataclass
class MDBarostat:
- '''Base class for barostats used in MD simulations'''
+ """Base class for barostats used in MD simulations"""
+
tau: float
- '''coupling time constant [fs]'''
+ """coupling time constant [fs]"""
+
class BerendsenPStat(MDBarostat):
- '''Berendsen barostat'''
+ """Berendsen barostat"""
+
class MTKPStat(MDBarostat):
- '''Martyna-Tobias-Klein barostat'''
+ """Martyna-Tobias-Klein barostat"""
+
THERMOSTATS = {
- 'berendsen': BerendsenTStat,
- 'nose-hoover': NoseHooverTStat,
- 'nosé-hoover': NoseHooverTStat,
- 'velocity rescaling': VelocityRescalingTStat,
+ "berendsen": BerendsenTStat,
+ "nose-hoover": NoseHooverTStat,
+ "nosé-hoover": NoseHooverTStat,
+ "velocity rescaling": VelocityRescalingTStat,
}
-'''thermostat classes mapped to string representations
+"""thermostat classes mapped to string representations
Used when translating user input or config files into Python objects. This table
should ensure a consistent naming scheme for the user and the code. Lowercase
strings are used to allow for case-insensitive input with `str.lower()`.
-'''
+"""
-BAROSTATS = {
- 'berendsen': BerendsenPStat
-}
-'''barostat classes mapped to string representations'''
+BAROSTATS = {"berendsen": BerendsenPStat}
+"""barostat classes mapped to string representations"""
################################################################################
# MD metadata > simulation box box
################################################################################
-
+
+
class BoxType(Enum):
ORTHOGONAL = auto()
- '''rectangular cuboid'''
+ """rectangular cuboid"""
TRICLINIC = auto()
- '''parallelepiped'''
+ """parallelepiped"""
+
+ @classmethod
+ def from_box_vectors(cls, box_vectors: np.dnarray) -> BoxType:
+ """determines the box type from the box vectors
+
+ :param box_vectors: 3x3 matrix whose columns contain the box vectors
+ :return: BoxType
+ """
+ if all(np.isclose(np.dot(v1, v2), 0) for v1, v2
+ in combinations(box_vectors.T, 2)):
+ return cls.ORTHOGONAL
+ else:
+ return cls.TRICLINIC
+
+
@dataclass
class BoxMetadata:
- '''
+ """
Contains all MD meta data. No large data like output coordinates.
:param box_vectors: for orthogonal boxes, the input may be a tuple of the three box lengths which will be converted to a 3x3 matrix
- '''
+ """
+
box_vectors: np.ndarray = None
- '''3x3 matrix whose columns contian the box vectors (i.e. those vectors
- that span the box/cell volume)'''
+ """3x3 matrix whose columns contian the box vectors (i.e. those vectors
+ that span the box/cell volume)"""
box_origin: tuple[float, float, float] = None
- r'''origin of the simulation box. Without PBC, a point :math:`\vec{r}` is "inside" the box, iff :math:`\vec{r} = \vec{r}_0 + a\,\vec{a} + b\,\vec{b} + c\,\vec{c}` where :math:`\vec{r}_0` is the box origin, :math:`\vec{a}, \vec{b}, \vec{c}` are the box vectors and :math:`a,b,c \in (0,1)`'''
+ r"""origin of the simulation box. Without PBC, a point :math:`\vec{r}` is "inside" the box, iff :math:`\vec{r} = \vec{r}_0 + a\,\vec{a} + b\,\vec{b} + c\,\vec{c}` where :math:`\vec{r}_0` is the box origin, :math:`\vec{a}, \vec{b}, \vec{c}` are the box vectors and :math:`a,b,c \in (0,1)`"""
box_type: BoxType = BoxType.ORTHOGONAL
- '''shape of the box'''
- periodic_boundary_conditions: tuple[bool, bool, bool] = None#(False, False, False)
- '''whether periodic boundary conditions are/were used for the x,y and z
- direction'''
+ """shape of the box"""
+ periodic_boundary_conditions: tuple[bool, bool, bool] = (
+ None # (False, False, False)
+ )
+ """whether periodic boundary conditions are/were used for the x,y and z
+ direction"""
def __post_init__(self):
if self.box_vectors is not None:
@@ -113,54 +145,59 @@ class BoxMetadata:
if self.box_type == BoxType.ORTHOGONAL:
if self.box_vectors.shape == (3,):
self.box_vectors = np.diag(self.box_vectors)
- elif self.box_vectors.shape == (3,3):
+ elif self.box_vectors.shape == (3, 3):
# check for diagonality; theoretically, all diagonalizable
# matrices should define an orthogonal box, but in practice
# we want the first vector to be the x-axis, the second to
# be the y-axis and the third to be the z-axis
def is_diagonal(v: np.ndarray) -> bool:
- return np.count_nonzero(
- v - np.diag(np.diagonal(v))) == 0
-
+ return np.count_nonzero(v - np.diag(np.diagonal(v))) == 0
+
if not is_diagonal(self.box_vectors):
- raise ValueError('Box vectors must be a diagonal matrix for '
- 'orthogonal boxes')
+ raise ValueError(
+ "Box vectors must be a diagonal matrix for "
+ "orthogonal boxes"
+ )
else:
- raise ValueError('Box vectors must be an array of length 3 '
- 'or a 3x3 array for orthogonal boxes')
+ raise ValueError(
+ "Box vectors must be an array of length 3 "
+ "or a 3x3 array for orthogonal boxes"
+ )
elif self.box_type == BoxType.TRICLINIC:
- if self.box_vectors.shape != (3,3):
- raise ValueError('Box vectors must be a 3x3 matrix for '
- 'triclinic boxes')
+ if self.box_vectors.shape != (3, 3):
+ raise ValueError(
+ "Box vectors must be a 3x3 matrix for " "triclinic boxes"
+ )
+
@dataclass
class MDMetadata(BoxMetadata):
level_of_theory: LevelOfTheory = None
- '''potential energy method used in the simulation'''
+ """potential energy method used in the simulation"""
number_of_steps: int = None
- '''number of timesteps'''
+ """number of timesteps"""
timestep: float = None
- '''size of a single timestep in femto seconds'''
+ """size of a single timestep in femto seconds"""
integration_method: MDIntegrator = None
- '''integration method'''
+ """integration method"""
sampling_frequency: int = None
- '''number of timesteps after which the next frame is written to disk during
- the simulation'''
+ """number of timesteps after which the next frame is written to disk during
+ the simulation"""
temperature: float = None
- '''simulation temperature in Kelvin, if constant-T simulation'''
+ """simulation temperature in Kelvin, if constant-T simulation"""
thermostat: MDThermostat = None
- '''thermostat used during the simulation'''
+ """thermostat used during the simulation"""
pressure: float = None
- '''simulation pressure in Pascal, if pressure was held constant'''
+ """simulation pressure in Pascal, if pressure was held constant"""
barostat: MDBarostat = None
- '''barostat used during simulation'''
+ """barostat used during simulation"""
seed: int = None
- '''seed used to generate initial velocity distribution. If seed is None, no
- velocities will be generated'''
- path: str = ''
+ """seed used to generate initial velocity distribution. If seed is None, no
+ velocities will be generated"""
+ path: str = ""
def __str__(self, width=30):
- s = 'Content of MD meta data:\n'
+ s = "Content of MD meta data:\n"
s += f'{"level of theory" :{width}} : {self.level_of_theory}\n'
s += f'{"number of steps" :{width}} : {self.number_of_steps} steps\n'
s += f'{"timestep" :{width}} : {self.timestep} fs\n'
@@ -173,24 +210,29 @@ class MDMetadata(BoxMetadata):
def __post_init__(self):
super().__post_init__()
- '''some checks on the provided data'''
+ """some checks on the provided data"""
if self.seed is not None and self.temperature is None:
- raise ValueError('When a seed is given, a temperature must be set.')
+ raise ValueError("When a seed is given, a temperature must be set.")
if self.temperature is None != self.thermostat is None:
- raise ValueError('If a thermostat is set, a temperature must be '
- 'defined and vice versa')
+ raise ValueError(
+ "If a thermostat is set, a temperature must be "
+ "defined and vice versa"
+ )
if self.pressure is None != self.barostat is None:
- raise ValueError('If a barostat is set, a pressure must be '
- 'defined and vice versa')
+ raise ValueError(
+ "If a barostat is set, a pressure must be " "defined and vice versa"
+ )
+
################################################################################
# MD molecule & rate constants
################################################################################
+
class MDMolecule:
- '''
+ """
Molecule representation as seen in a molecular dynamics simulation.
:param start_frame: first frame of the molecule's occurence in MD
@@ -199,9 +241,9 @@ class MDMolecule:
:param end_frame: last frame of the molecule's occurence in MD
:ivar predecessors: List of MDMolecules, reactants of the reaction that created this MDMolecule
:ivar successors: List of MDMolecules, products of the reaction that consumed this MDMolecule
- '''
+ """
- def __init__(self, start_frame: int, graph: MolGraph, name: str = ''):
+ def __init__(self, start_frame: int, graph: MolGraph, name: str = ""):
# IDs
self._internal_id = id(self)
self._name = name
@@ -214,19 +256,19 @@ class MDMolecule:
self.successors: list[MDMolecule] = []
def __repr__(self):
- return f'#{self.internal_id} @{self.start_frame}'
+ return f"#{self.internal_id} @{self.start_frame}"
def __str__(self):
- text = ''
+ text = ""
text += f'MD Molecule #{self.internal_id} "{self.name}"\n'
- text += f'from: {self.start_frame}\n'
- text += f'to: {self.end_frame()}\n'
+ text += f"from: {self.start_frame}\n"
+ text += f"to: {self.end_frame()}\n"
return text
@property
def internal_id(self) -> int:
"""
- An object-unique integer to distinguish between MDMolecule objects.
+ An object-unique integer to distinguish between MDMolecule objects.
"""
return self._internal_id
@@ -237,7 +279,7 @@ class MDMolecule:
@property
def name(self) -> str:
"""
- A placeholder for a name.
+ A placeholder for a name.
"""
return self._name
@@ -247,19 +289,24 @@ class MDMolecule:
def atoms(self) -> tuple[int]:
"""
- The integer atom IDs as set during construction. In general, those are not consecutive.
+ The integer atom IDs as set during construction. In general, those are not consecutive.
"""
- return self.graph.atoms()
+ return self.graph.atoms
def end_frame(self) -> float:
"""
- The frame number at which the molecule cease to exist in a simulation. Returns float('inf') when the molecule persists.
+ The frame number at which the molecule cease to exist in a simulation. Returns float('inf') when the molecule persists.
"""
- return min([successor.start_frame for successor in self.successors]) if self.successors else float('inf')
+ return (
+ min([successor.start_frame for successor in self.successors])
+ if self.successors
+ else float("inf")
+ )
+
@dataclass
class RateConstantRecord:
- '''
+ """
A helper class for storing info about 1 reaction.
:param flux: list of directions, +1 for forward, -1 for backward, 0 otherwise
:param rate: rate constant in cm3, mol, s
@@ -272,7 +319,8 @@ class RateConstantRecord:
:param integralB: concentration integral for reverse reaction
:param upper_kB: upper bound for reverse rate constant
:param lower_kB: lower bound for reverse rate constant
- '''
+ """
+
flux: list = None
rate: int = 0
events: int = 0
@@ -285,19 +333,21 @@ class RateConstantRecord:
upper_kB: float = 0.0
lower_kB: float = 0.0
+
################################################################################
# trajectory
################################################################################
+
class Trajectory(ChainOfStates):
- '''
+ """
Container for contigous atom trajectories of a molecular dynamics simulation
with a constant number of atoms.
- .. note::
-
+ .. note::
+
While box_vectors, box_origin, graphs and coords can be set
- indepentently from each other, it is the responsibility of the caller,
+ indepentently from each other, it is the responsibility of the caller,
that they must have the same length along the first axis, i.e., the axis
representing the frame index
@@ -308,7 +358,7 @@ class Trajectory(ChainOfStates):
no barostat is used)
:param box_origin: if None, the box origin from metadata is used
:param first_timestep:
- '''
+ """
metadata: MDMetadata
"""container for MD settings like number of steps, etc."""
@@ -329,11 +379,17 @@ class Trajectory(ChainOfStates):
same as in `coords` and `atom_types`
"""
- def __init__(self, *, metadata: MDMetadata,
- atom_types: tuple[Element],
- coords: Iterable[Iterable[Iterable[float]]],
- box_vectors: np.ndarray = None, box_origin: np.ndarray = None,
- graphs: list[MolGraph] = None, first_timestep: int = 0):
+ def __init__(
+ self,
+ *,
+ metadata: MDMetadata,
+ atom_types: tuple[Element],
+ coords: Iterable[Iterable[Iterable[float]]],
+ box_vectors: np.ndarray = None,
+ box_origin: np.ndarray = None,
+ graphs: list[MolGraph] = None,
+ first_timestep: int = 0,
+ ):
self.metadata: MDMetadata = metadata
if box_vectors is None:
@@ -341,24 +397,25 @@ class Trajectory(ChainOfStates):
# brodcasting creates a readonly view with the correct size, but
# does not copy the values -> it looks like a n_frame x 3 x 3
# array but stores only 9 numbers
- self.box_vectors = np.broadcast_to(metadata.box_vectors,
- (len(coords), 3, 3))
+ self.box_vectors = np.broadcast_to(
+ metadata.box_vectors, (len(coords), 3, 3)
+ )
else:
- raise ValueError('box_vectors must be provided if a barostat is '
- 'used')
+ raise ValueError(
+ "box_vectors must be provided if a barostat is " "used"
+ )
else:
box_vectors = np.array(box_vectors)
if box_vectors.shape != (len(coords), 3, 3):
- raise ValueError('box_vectors must have the shape n_frames x 3 x 3')
+ raise ValueError("box_vectors must have the shape n_frames x 3 x 3")
self.box_vectors = box_vectors
-
+
if box_origin is None:
- self.box_origin = np.broadcast_to(metadata.box_origin,
- (len(coords), 3))
+ self.box_origin = np.broadcast_to(metadata.box_origin, (len(coords), 3))
else:
box_origin = np.array(box_origin)
if box_origin.shape != (len(coords), 3):
- raise ValueError('box_origin must have the shape n_frames x 3')
+ raise ValueError("box_origin must have the shape n_frames x 3")
self.box_origin = box_origin
self.first_timestep = first_timestep
@@ -367,54 +424,56 @@ class Trajectory(ChainOfStates):
super().__init__(atom_types=atom_types, coords_list=coords)
def __str__(self):
- '''
+ """
Prints some information about the trajectory.
:return: str
- '''
- text = 'CTY3 Trajectory\n'
- text += f'{self.n_frames()} frames * {self.metadata.timestep} fs/frame = {self.length()} fs\n'
- if self.graphs is not None: text += 'has connectivity\n'
- if self.charges is not None: text += 'has charges\n'
+ """
+ text = "CTY3 Trajectory\n"
+ text += f"{self.n_frames()} frames * {self.metadata.timestep} fs/frame = {self.length()} fs\n"
+ if self.graphs is not None:
+ text += "has connectivity\n"
+ if self.charges is not None:
+ text += "has charges\n"
text += str(self.metadata)
return text
def __getitem__(self, n: int):
- '''
+ """
Returns the geometry of the specified frame.
:param n: frame number
:type n: int
:return: Geometry
- '''
+ """
return self.get_geometry(n)
def length(self):
- '''
+ """
Returns the length of the trajectory in femtoseconds.
:return: length of the trajectory in femtoseconds
- '''
+ """
if self.metadata.timestep is None:
return 0
return self.metadata.timestep * (self.n_frames() - 1)
- def cell_volume(self, n: int|slice):
- '''
+ def cell_volume(self, n: int | slice):
+ """
:param n: frame number(s) at which to return the cell volume
:return: the cell volume of the trajectory [Angstrom^3]
- '''
+ """
return np.abs(np.linalg.det(self.box_vectors[n]))
class TrajectoryParser(ABC):
- '''
+ """
base class for trajectory parsers
- '''
+ """
@abstractmethod
def parse(self, n_steps: int = -1) -> Trajectory:
- '''
+ """
parses a piece (or all) of the trajectory
:param n_steps: Read at most this many steps from the file and
@@ -423,32 +482,73 @@ class TrajectoryParser(ABC):
step, that has not been read yet. By default (-1),
the whole trajectory is read
:return: piece of the trajectory that has been read. The trajectory
- may be empty, if it has been read, completely'''
+ may be empty, if it has been read, completely"""
+
+@dataclass
+class XYZTrajectoryParser(TrajectoryParser):
+ """
+ Trajectory parser for xyz files
+ """
+
+ filename: PathLike
+ metadata: MDMetadata
+
+ def __post_init__(self):
+ self._pos = 0
+ with open(self.filename, "r", encoding="utf-8") as xyz_file:
+ self._n_atoms = int(xyz_file.readline())
+ _ = xyz_file.readline()
+ self.atom_types = tuple(PTOE[xyz_file.readline().split()[0]] for _ in range(self._n_atoms))
+
+ def parse(self, n_steps):
+ if self._pos == None:
+ raise StopIteration()
+
+ with open(self.filename, "r", encoding="utf-8") as xyz_file:
+ xyz_file.seek(self._pos, 0)
+ traj = []
+ for step in range(n_steps):
+ n_atoms, _ = xyz_file.readline(), xyz_file.readline()
+
+ if n_atoms.strip() == "":
+ self._pos = None
+ break
+ yd = [[float(coord) for coord in xyz_file.readline().split()[1:4]]
+ for line in range(self._n_atoms)]
+ traj.append(yd)
+ self._pos = xyz_file.tell()
+
+ return Trajectory(atom_types=self.atom_types, coords=np.array(traj), metadata=self.metadata)
+
+
################################################################################
# MD job
################################################################################
class MDJob(Job):
- '''
+ """
Job for running a molecular dynamics simulation.
- '''
- result:Result
+ """
+
+ result: Result
@dataclass
class Result(Job.Result, TrajectoryParser):
"""Container for storing MD-Output, and parser."""
+
class MDJobFactory(ABC):
"""
Base Class for MDJob factories.
"""
@abstractmethod
- def create(self,
- metadata: MDMetadata,
- initial_geometry: Geometry,
- name: str = None,
- ) -> MDJob:
+ def create(
+ self,
+ metadata: MDMetadata,
+ initial_geometry: Geometry,
+ name: str = None,
+ ) -> MDJob:
"""
create a MDJob
:param metadata: options and settings for MD
diff --git a/src/chemtrayzer/core/periodic_table.py b/src/chemtrayzer/core/periodic_table.py
index 919bbeb3961ffe56b7df7b5c90e3507fc13a5294..d55b616a1b1b02c27c99892566e50dff8c9747ff 100644
--- a/src/chemtrayzer/core/periodic_table.py
+++ b/src/chemtrayzer/core/periodic_table.py
@@ -3,8 +3,8 @@ Periodic table of elements.
.. data:: PERIODIC_TABLE
- Mapping containing all elements of the periodic table. Elements are
- retreivable by element symbol or atomic number, simply import this table,
+ Mapping containing all elements of the periodic table. Elements are
+ retreivable by element symbol or atomic number, simply import this table,
e.g. via ``from periodic_table import PERIODIC_TABLE as PTOE``, and obtain the
element ``PTOE['He']`` or ``PTOE[2]``
@@ -104,9 +104,9 @@ _ELEMENT_COVALENT_RADII = {'H': 0.32, 'He': 0.46, 'Li': 1.33, 'Be': 1.02, 'B': 0
# put all elements in a table searchable by atomic number and symbol
_PERIODIC_TABLE:Dict[Union[int,str,Element], Element] = {
- sym : Element(sym,
- _ATOMIC_NRS[sym],
- _ELEMENT_WEIGHTS[sym],
+ sym : Element(sym,
+ _ATOMIC_NRS[sym],
+ _ELEMENT_WEIGHTS[sym],
_ELEMENT_COVALENT_RADII[sym])
for sym in _ATOMIC_NRS}
@@ -129,4 +129,3 @@ _PERIODIC_TABLE.update({
# use MappingProxyType to make the public table immutable
PERIODIC_TABLE: Mapping[str|int|Element, Element] = MappingProxyType(_PERIODIC_TABLE)
-
diff --git a/src/chemtrayzer/engine/_event.py b/src/chemtrayzer/engine/_event.py
index 96f4097460d0060f011d0c4816cbeb8340bf3806..5d512ccef422959687643e50868905e7ef8ef7e7 100644
--- a/src/chemtrayzer/engine/_event.py
+++ b/src/chemtrayzer/engine/_event.py
@@ -39,13 +39,13 @@ class MultipleExceptionsWhileNotifyingError(EventError):
class Event:
'''
Event that Listeners can subscribe to. An event is defined by its type and
- its specification string.
-
- Child classes may add additional member variables to provide more data,
- but whether or not a listeners gets notified depends soley on the type
+ its specification string.
+
+ Child classes may add additional member variables to provide more data,
+ but whether or not a listeners gets notified depends soley on the type
and specification string.
- :param spec: a string providing further specification of the event.
+ :param spec: a string providing further specification of the event.
'''
def __init__(self, spec: str) -> None:
@@ -102,7 +102,7 @@ class EventDispatcher:
def register_listener(self, listener: Listener, event: Event = None,
event_type: type = None, spec: str = None):
''' subscribes a listener to an event. The event can either be defined
- by an event object or by passing the type and specification string
+ by an event object or by passing the type and specification string
separately.
:param listener: listener that should be notified when the event happens
@@ -135,17 +135,17 @@ class EventDispatcher:
def deregister_listener(self, listener: Listener, event_type: type = None,
spec: str = None) -> List[Tuple[type, str]]:
'''
- Removes all events registered to listener.
-
- Call this function at the end of the lifetime of the listener object to
+ Removes all events registered to listener.
+
+ Call this function at the end of the lifetime of the listener object to
avoid memory leaks.
:param listener: listener to unregister
- :param event_type: type of the events from which to unregister the
+ :param event_type: type of the events from which to unregister the
listener
- :param spec: specification string of the events from which to unregister
+ :param spec: specification string of the events from which to unregister
the listener
- :return: list of tuples that define all the events from which the
+ :return: list of tuples that define all the events from which the
listener has been unsubscribed. The first item in the tuple is
the type of the event, and the second is the specification
string.
@@ -171,9 +171,9 @@ class EventDispatcher:
def _remove_entry_in_dict_of_lists(self, d_of_l, key, entry):
'''
- Checks if entry is in d_of_l[key] and removes it. If d_of_l[key] is
+ Checks if entry is in d_of_l[key] and removes it. If d_of_l[key] is
empty afterwards, it also removes the entry d_of_l[key]
-
+
:param d_of_l: dictionary where the values are lists
'''
if key in d_of_l:
diff --git a/src/chemtrayzer/engine/_serialization.py b/src/chemtrayzer/engine/_serialization.py
index 69a675b7af6087d2e2b87d68d04c4c075252ae1b..e930cba8470df834858f49856d3487b714d28d91 100644
--- a/src/chemtrayzer/engine/_serialization.py
+++ b/src/chemtrayzer/engine/_serialization.py
@@ -44,10 +44,10 @@ class PickyUnpickler(pickle.Unpickler):
'''
This class should be used to deserialize chemtrayer objects. It replaces
the ids of separately serializable objects with the objects provided in the
- constructor.
+ constructor.
:param file: file containing the pickled objects
- :param sep_objs: list of separately serializable objects
+ :param sep_objs: list of separately serializable objects
'''
def __init__(self, file, sep_objs: Mapping[str, Any],
diff --git a/src/chemtrayzer/engine/_submittable.py b/src/chemtrayzer/engine/_submittable.py
index f01f8cae52fa558e28202a698a3bc5ac981abba8..acd20a842aa5a18c6c0d5d9f3424d21d4999290e 100644
--- a/src/chemtrayzer/engine/_submittable.py
+++ b/src/chemtrayzer/engine/_submittable.py
@@ -9,13 +9,15 @@ import logging
from string import Template
import textwrap
import traceback
-from typing import Iterable, List, TypeVar
+from typing import Iterable, List, Optional, TypeVar
import warnings
+from chemtrayzer.engine.errors import ProgrammingError
+
#####################################
# id related things
#####################################
-class HasId():
+class HasId:
"""Mixin class for classes that have an id"""
def __init__(self):
@@ -38,7 +40,7 @@ class HasId():
def _set_id_hook(self, _id: int):
"""Hook function called when the id is set. Override to perform
custom actions on id set.
-
+
.. note:: When overriding, make sure to call the super method:
`super()._set_id_hook(id)`"""
@@ -57,9 +59,20 @@ class IllegalTransitionError(Exception):
def __init__(self, msg: str, old_state: State,new_state: State):
msg = f'Tried to go from state {old_state} to {new_state}: {msg}'
+ if old_state == State.FAILED:
+ msg += ('\nThis error can occur, when self.succeed() is called after'
+ ' self.fail(). Remember that self.fail() does not exit the'
+ ' function and you sometimes need to add `return` after '
+ '`self.fail()`')
+ if old_state == State.SUCCESSFUL and new_state == State.FAILED:
+ msg += ('\nThis error can occur, when self.fail() is called after'
+ ' self.succeed(). Remember that self.succeed() does not exit the'
+ ' function and you sometimes need to add `return` after '
+ '`self.succeed()`')
+
super().__init__(msg)
-class HasState():
+class HasState:
"""Mixin class for classes that have a state"""
def __init__(self):
@@ -100,7 +113,7 @@ class HasState():
def _set_state_hook(self, current: State, new: State):
"""Hook function called when the state is set. Override to perform
custom actions on state set.
-
+
.. note:: When overriding, make sure to call the super method:
`super()._set_state_hook(current_state, new_state)`"""
@@ -132,9 +145,9 @@ class IdPrefixLogger(logging.LoggerAdapter):
'''LoggerAdapter that prefixes the log message with the id of the
object calling the logger. The caller has to be passed as the extra
parameter and be of type HasLogger:
-
+
.. code-block:: python
-
+
logger = IdPrefixLogger(logging.getLogger(__name__),
{'logging_caller': self})
'''
@@ -154,7 +167,7 @@ class IdPrefixLogger(logging.LoggerAdapter):
class HasLogger(HasId):
"""Mixin class for classes that have a logger
-
+
:param _logger: private logger that appends the submittable id. For use in
subclasses."""
@@ -186,8 +199,8 @@ class Failure:
:vartype causes: List[Reason\|Exception]
'''
- def __init__(self, msg: str = None, *,
- causes: Failure|str|Iterable[FailureT|str] = None,
+ def __init__(self, msg: Optional[str] = None, *,
+ causes: Optional[FailureT|str|Iterable[FailureT|str]] = None,
**kwargs)\
-> None:
self.msg = msg
@@ -283,6 +296,7 @@ class Submittable(HasLogger, HasState, HasId):
:ivar _logger: private logger that appends the submittable id. For use in
subclasses.
"""
+
@dataclass(kw_only=True)
class Result:
"""result of a submittable object once it is finished"""
@@ -320,13 +334,12 @@ class Submittable(HasLogger, HasState, HasId):
if not self.is_finished:
self.__result = None
else:
+ # we want to guarantee that there is a result object if the
+ # investigation has finished
raise ValueError('Cannot set result to None after '
'submittable has finished.')
else:
- # backward compatibility:
- if isinstance(result, dict):
- result = self.__dict_to_result(result)
- elif not isinstance(result, Submittable.Result):
+ if not isinstance(result, Submittable.Result):
raise TypeError(f'Unexpected type of job.result: '
f'{type(result)}')
@@ -334,34 +347,7 @@ class Submittable(HasLogger, HasState, HasId):
result.submittable_type = type(self)
self.__result = result
- def __dict_to_result(self, res_dict: dict) -> Submittable.Result:
- """for backwards compatibility, we need to also accept dictionaries as
- result. However, this will be converted to a Result object"""
- warnings.warn(f'{type(self)} tried to store results '
- 'in a dict. This is deprecated and will be '
- 'removed in the future. Please use a '
- 'dataclass instead.')
- # the reason is not an init argument of the result dataclass
- # so we need to remove it
- reason = res_dict.pop('reason', None)
-
- # create a fake Result dataclass
- cls = dataclasses.make_dataclass(
- self.__class__.__name__+'Result',
- res_dict.keys(),
- bases=(type(self).Result,))
-
- result = cls(**res_dict)
-
- # in case the reason was not None, we need to set it again
- if isinstance(reason, Failure):
- result.reason = reason
- elif isinstance(reason, str):
- result.reason = Failure(msg=reason)
- else:
- TypeError(f'Unexpected type of reason: {type(reason)}')
- return result
def _set_id_hook(self, _id: int):
super()._set_id_hook(_id)
@@ -436,8 +422,3 @@ class Submittable(HasLogger, HasState, HasId):
def succeed(self):
"""Finish the submittable successfully"""
self._state = State.SUCCESSFUL
-
-
-class ProgrammingError(Exception):
- '''Raised when the engine API is used in the wrong way. '''
-
diff --git a/src/chemtrayzer/engine/cmdtools.py b/src/chemtrayzer/engine/cmdtools.py
index adbb2d3f95966cebf981cba1fa7567b354e80a27..877115af3eb053d068ba3ee95b959d72b66a5685 100644
--- a/src/chemtrayzer/engine/cmdtools.py
+++ b/src/chemtrayzer/engine/cmdtools.py
@@ -9,9 +9,11 @@ import dataclasses
import importlib
import logging
import os
+import shutil
import sys
import traceback
import typing
+from typing import Literal
import warnings
from abc import ABC, abstractmethod
from argparse import ArgumentError, ArgumentParser, Namespace
@@ -36,12 +38,12 @@ if sys.version_info[:2] < (3, 11):
else:
import tomllib # added in 3.11
-from chemtrayzer.engine._submittable import ProgrammingError
+from chemtrayzer.engine.errors import ProgrammingError
from chemtrayzer.engine.investigation import (
Investigation,
InvestigationContext,
)
-from chemtrayzer.engine.jobsystem import JobSystem, PythonScriptJob
+from chemtrayzer.engine.jobsystem import BlockingJobSystem, JobSystem, SlurmJobSystem, PythonScriptJob
T = TypeVar('T', bound=Investigation)
'''investigation type'''
@@ -50,7 +52,7 @@ ConfigT = TypeVar('ConfigT', ModuleType, dict)
class UserError(Exception):
'''base exception meant to be used, when the user can fix the error
-
+
Inherit from this class to indicate that the exception should be considered
a message to the user and not, e.g., a programming error/bug. The message
should be a bit more verbose and aimed at the user.'''
@@ -76,14 +78,14 @@ class _ConfigLoader(ABC):
def load(self) -> tuple[ConfigT, str]:
"""method to load the configuration (which may be empty, e.g. if no path
is supplied)
-
+
:raise: ConfigLoaderError if the config file could not be loaded
:return: (config, python_exec) where config contains the content file and python_exec is a string containing the python executable to restart the investigation or None if it is not supplied"""
class _PythonConfigLoader(_ConfigLoader):
"""Loader for python configuration files
-
- :param path: Path to python file. If None, an empty module is returned by
+
+ :param path: Path to python file. If None, an empty module is returned by
load()"""
def __init__(self, path: str|None) -> None:
@@ -104,7 +106,7 @@ class _PythonConfigLoader(_ConfigLoader):
except ConfigLoaderError as err:
raise ValueError(f'Could not import *.py config file '
f'"{self.path}"') from err
-
+
if hasattr(config_module, 'python_exec'):
python_exec = config_module.python_exec
logging.debug('Using python_exec from config file for restarting '
@@ -117,8 +119,8 @@ class _PythonConfigLoader(_ConfigLoader):
class _TomlConfigLoader(_ConfigLoader):
"""Loader for toml configuration files
-
- :param path: Path to toml file. If None, an empty module is returned by
+
+ :param path: Path to toml file. If None, an empty module is returned by
load()
"""
@@ -128,7 +130,7 @@ class _TomlConfigLoader(_ConfigLoader):
def load(self) -> tuple[dict, str]:
if self.path is None:
- return dict()
+ return dict(), None
try:
with open(self.path, 'rb') as fp:
@@ -140,7 +142,7 @@ class _TomlConfigLoader(_ConfigLoader):
raise ConfigLoaderError('Error reading toml file: '
f'"{self.path}": {err}')\
from err
-
+
python_exec = config['python_exec'] if 'python_exec' in config else None
return config, python_exec
@@ -183,7 +185,7 @@ class CommandLineInterface(Generic[T], ABC):
'''time in seconds to wait between checking if new jobs are finished'''
CONFIG_TYPE = 'python'
'''Format of the config file. Allowed values are "python" and "toml"'''
-
+
POSITIONAL_ARGUMENTS = []
'''deprecated. list of positional arguments and their description for the help text'''
@@ -206,7 +208,7 @@ class CommandLineInterface(Generic[T], ABC):
self.__init_called = True
self.add_restart_argv = add_restart_argv
-
+
if arg_parser is None:
arg_parser = ArgumentParser(description=self.DESCRIPTION)
else:
@@ -219,7 +221,7 @@ class CommandLineInterface(Generic[T], ABC):
cmd_args: argparse.Namespace)\
-> Mapping[str, ContextManager]:
'''can be overridden to supply context managers for the investigation
-
+
.. note::
This method will be called on every execution of the program, thus,
@@ -236,10 +238,25 @@ class CommandLineInterface(Generic[T], ABC):
'''
return {}
+ def _create_slurm_jobsystem(self, job_dir: os.PathLike,
+ account: str, sbatch_cmd: str) -> SlurmJobSystem:
+ return SlurmJobSystem(dir=job_dir,
+ account=account,
+ sbatch_cmd=sbatch_cmd)
+
+ def _create_blocking_jobsystem(self, job_dir: os.PathLike)\
+ -> BlockingJobSystem:
+ logging.info('With the blocking job system jobs will be run directly as'
+ ' subprocesses. This means that the program '
+ 'will wait for each job to finish before starting the '
+ 'next one.\nOnly waiting mode is possible now, --restart/'
+ '--no-wait will be ignored.')
+ return BlockingJobSystem(dir=job_dir)
+
def create_jobsystem(self, job_dir: os.PathLike,
- account: str, sbatch_cmd: str) -> JobSystem:
+ account: str, sbatch_cmd: str, args) -> JobSystem:
'''returns the job system that should be used
-
+
.. note::
This method will be called on every execution of the program, thus,
@@ -248,12 +265,29 @@ class CommandLineInterface(Generic[T], ABC):
command line arguments may change between calls, if the user passes
different arguments or changes the config file.
'''
- return JobSystem(dir=job_dir,
- account=account,
- sbatch_cmd=sbatch_cmd)
+ jobsystem = args.jobsystem
+ if jobsystem == 'blocking':
+ return self._create_blocking_jobsystem(job_dir)
+ elif os.name == 'nt' and jobsystem == 'slurm':
+ logging.info('SLURM not supported on Windows. Using blocking job.')
+ return self._create_blocking_jobsystem(job_dir)
+ elif os.name == 'posix' and jobsystem == 'slurm':
+ # to determine if SLURM is installed/available, we just check,
+ # if the sbatch command is available
+ if shutil.which(sbatch_cmd) is not None:
+ return self._create_slurm_jobsystem(job_dir, account,
+ sbatch_cmd)
+ else:
+ logging.info('sbatch not found. Using blocking job system.')
+ return self._create_blocking_jobsystem(job_dir)
+ elif jobsystem != 'slurm' and jobsystem != 'blocking':
+ raise ValueError(f'Unknown job system "{jobsystem}"')
+ else:
+ raise NotImplementedError('Unsupported operating system '
+ f'"{os.name}"')
@abstractmethod
- def create_investigation(self, context: InvestigationContext,
+ def create_investigation(self, context: InvestigationContext,
config: ConfigT,
cmd_args: argparse.Namespace) -> T:
'''This method is called, when no investigation has been submitted yet.
@@ -263,7 +297,7 @@ class CommandLineInterface(Generic[T], ABC):
This method is called only once per workspace. If the program is
resumed after waiting for jobs to finish, this method is not called.
-
+
:param config: Contents of the loaded configuration file. If the config
file is a python file, this is the module object. If the
config file is a TOML file, this is a dictionary.
@@ -274,9 +308,9 @@ class CommandLineInterface(Generic[T], ABC):
def postprocessing(self, inves: T, cmd_args: argparse.Namespace):
'''can be overridden to deal with the investion after it is finished,
e.g. for printing results, etc.
-
+
.. note::
-
+
The program may be restarted after waiting on a job to finish. If
the user changes the configuration file or command line arguments,
they may be different from what was used when setting up the
@@ -290,10 +324,10 @@ class CommandLineInterface(Generic[T], ABC):
'''Can be overridden to perform checks on the provided cmd_args.
.. note::
-
+
Don't forget to call `super.check_cmd_args(cmd_args)` to perform
default checks!
-
+
:param cmd_args: command line arguments including the first
argument which contains the workspace
:raise: IllegalCmdArgsError if the check fails. The mesage is shown to
@@ -305,7 +339,7 @@ class CommandLineInterface(Generic[T], ABC):
def add_cmd_args(self, parser: ArgumentParser):
'''can be overridden to add additional command line arguments
-
+
.. note::
This method will be called on every execution of the program, thus,
@@ -316,7 +350,7 @@ class CommandLineInterface(Generic[T], ABC):
def start(self, argv:list[str] = None):
'''set up the command line interface and run the investigations
-
+
:param argv: alternative command line arguments. If None, the arguments
from sys.argv are used. This is only used for testing.
'''
@@ -340,7 +374,7 @@ class CommandLineInterface(Generic[T], ABC):
filename=args.log_file,
format='%(levelname)s:%(message)s',
level=self.LOG_LEVELS[args.log_level])
-
+
workspace = Path(args.workspace).resolve()
self.__prepare_workspace(workspace)
is_conti = self.__is_continuation(workspace)
@@ -364,9 +398,12 @@ class CommandLineInterface(Generic[T], ABC):
is_finished = self.__refresh(context)
if is_finished:
+ logging.info('Main investigation is finished.')
self.__postprocessing(context, args)
else:
- if args.wait:
+ # If the blocking job system is used, we have to use the wait
+ # strategy
+ if args.wait or isinstance(jobsystem, BlockingJobSystem):
self.__wait(context)
self.__postprocessing(context, args)
else:
@@ -377,13 +414,17 @@ class CommandLineInterface(Generic[T], ABC):
def __parse_args(self, argv) -> Namespace:
'''parse the command line, check the arguemnts and return them
-
+
:raise: IllegalCmdArgsError if the check fails'''
- args = self.__parser.parse_args(argv[1:])
+ try:
+ args = self.__parser.parse_args(argv[1:])
+ except argparse.ArgumentError as err:
+ raise IllegalCmdArgsError(f'Could not parse command line arguments: '
+ f'{str(err)}') from err
return args
- def __add_args(self):
+ def __add_args(self):
self.__add_default_args(self.__parser)
# add POSITIONAL ARGUMENTS to the parser
@@ -413,13 +454,13 @@ class CommandLineInterface(Generic[T], ABC):
def __add_default_args(self, parser: ArgumentParser):
'''add default arguments used for all investigaitons to the parser'''
parser.add_argument(
- 'workspace',
+ 'workspace',
help='workspace directory in which the data is stored',
metavar='WORKSPACE'
)
parser.add_argument(
'--restart', '--no-wait',
- action='store_false',
+ action='store_false',
dest='wait',
default=False,
help='do not keep the Python process alive and restart this script '
@@ -427,14 +468,14 @@ class CommandLineInterface(Generic[T], ABC):
)
parser.add_argument(
'--wait', '--no-restart',
- action='store_true',
+ action='store_true',
dest='wait',
default=False, # wait==False, if --wait not added
help='keep the Python process alive and check for finished jobs'
)
parser.add_argument(
'--max_autosubmit',
- dest='max_autosubmit',
+ dest='max_autosubmit',
type=int,
help='number of times this script should be restarted, if --wait is'
' not set. [default: %(default)d]',
@@ -451,14 +492,14 @@ class CommandLineInterface(Generic[T], ABC):
'[default: %(default)s]',
metavar='CONFIG_FILE',
default=None
- )
+ )
parser.add_argument(
'--loglevel',
dest='log_level',
help='Set the logging level. Choices are: "' +
'", "'.join(self.LOG_LEVELS.keys()) + '". '
'[default: %(default)s]',
- default='info',
+ default='debug',
choices=tuple(self.LOG_LEVELS.keys())
)
parser.add_argument(
@@ -467,7 +508,15 @@ class CommandLineInterface(Generic[T], ABC):
help='path to the LOG_FILE. [default: %(default)s]',
default='log'
)
-
+ parser.add_argument(
+ '--jobsystem',
+ help='Name of the job system to use. [default: blocking]',
+ action='store',
+ type=str,
+ default='slurm',
+ choices=('blocking', 'slurm'),
+ dest='jobsystem'
+ )
slurm_args = parser.add_argument_group(
title='SLURM options',
description='Options for SLURM Workload Manager'
@@ -487,24 +536,39 @@ class CommandLineInterface(Generic[T], ABC):
)
return parser
-
+
def __handle_errors(self, func, *args, **kwargs):
'''decorator that catches all exceptions
-
+
:param func: function to decorate
:param args: arguments for the function
- :param kwargs: keyword arguments for the function'''
+ :param kwargs: keyword arguments for the function'''
try:
return func(*args, **kwargs)
except (ArgumentError, UserError) as err:
- logging.debug('An error occured:')
- logging.debug(''.join(traceback.format_exception(err)))
- self.__parser.error(str(err))
+ # For the kind of errors that are meant to be shown to the
+ # user we usually do not need the stacktrace
+ logging.debug('User error:\n' +
+ ''.join(traceback.format_exception(err)))
+
+ self.__error(msg=str(err), exit_code=1)
except Exception as err: # pylint: disable=broad-except
- logging.error('A fatal error occured: %s', str(err))
- logging.debug(''.join(traceback.format_exception(err)))
- sys.exit(1)
-
+ # All non-user errors should have been caught before, so
+ # these errors are unexpected and should be logged properly
+ logging.error('A fatal error occured:\n' +
+ ''.join(traceback.format_exception(err)))
+ self.__error(msg=f'A fatal error occured: {str(err)}\nCheck the log'
+ ' for more information.',
+ exit_code=1)
+
+ def __error(self, msg: str, print_usage: bool = True, exit_code: int = 1):
+ '''print an error message and exit the program'''
+ if print_usage:
+ msg = self.__parser.format_usage() + '\n' + msg
+
+ sys.stderr.write(msg + '\n')
+ sys.exit(exit_code)
+
def __load_config(self, config_path) -> tuple[ConfigT, str|None]:
if self.CONFIG_TYPE == 'python':
loader = _PythonConfigLoader(config_path)
@@ -552,10 +616,11 @@ class CommandLineInterface(Generic[T], ABC):
return False
def __create_inves_context(self, workspace, args, config)\
- -> tuple[InvestigationContext, JobSystem]:
+ -> tuple[InvestigationContext, JobSystem]:
jobsystem = self.create_jobsystem(job_dir=workspace/self.JOB_DIR,
account=args.slurm_account,
- sbatch_cmd=args.sbatch_cmd)
+ sbatch_cmd=args.sbatch_cmd,
+ args=args)
context = InvestigationContext(path=workspace/self.INVESTIGATIONS_FILE,
jobsystem=jobsystem,
context_mgrs=self.get_context_managers(
@@ -566,7 +631,7 @@ class CommandLineInterface(Generic[T], ABC):
def __setup_and_run(self, opened_context: InvestigationContext,
config: ArgumentParser, cmd_args)-> bool:
""" create and submit the main investigation
-
+
:raise: ProgrammingError if no investigation is found in the context
"""
if opened_context.inves_mgr.n_investigations == 0:
@@ -638,16 +703,17 @@ class CommandLineInterface(Generic[T], ABC):
python=python_exec,
runtime=timedelta(hours=5))
- running_job_ids = jobsystem.get_running_ids()
+ running_job_ids = jobsystem._get_running_ids()
# submit this script as a job and execute it after all current
# jobs are done
jobsystem.submit(job, wait_for=running_job_ids)
else:
logging.info('The investigation is not finished, but the limit'
- f' of automatic restarts ({max_autosubmit}) was '
+ ' of automatic restarts (%d) was '
'reached. If you would like to continue, increase '
- 'the limit with the --max_autosubmit option.')
+ 'the limit with the --max_autosubmit option.',
+ max_autosubmit)
def __count_calls(self, workspace: Path) -> int:
'''keeps track how often this function was called by using a counter in
@@ -680,8 +746,8 @@ class TypeConversionError(Exception):
def dict2dataclass(dict_obj: dict, cls: type,
aliases: Mapping[str, str|Mapping[str, ]] = None):
- """Converts a dictionary to a dataclass instance.
-
+ """Converts a dictionary to a dataclass instance.
+
The keys of dict_obj must match the field names of cls. Additional values
whose keys do not match any field of cls are ignored. If a mandatory field
is not found in dict_obj, a KeyError is raised. Non-init fields are set
@@ -720,7 +786,7 @@ def dict2dataclass(dict_obj: dict, cls: type,
# z -> c, d.B -> d.b, tpye(B.d) -> APlus
aliases={'z':'c', 'd':{'B': 'b', '__type__': APlus}})
- :raise: TypeError if cls is not a dataclass
+ :raise: TypeError if cls is not a dataclass
:raise: TypeConversionError if a value in dict_obj does not match the type
of the corresponding field in cls and cannot be cast. args will
be (field_name, expected_type, actual_type)
@@ -735,7 +801,7 @@ def dict2dataclass(dict_obj: dict, cls: type,
:return: instance of cls with data from dict_obj"""
if not dataclasses.is_dataclass(cls):
raise TypeError(f"cls ({cls}) must be a dataclass")
-
+
if aliases is not None:
field_names = {f.name for f in dataclasses.fields(cls)}
@@ -794,7 +860,7 @@ def dict2dataclass(dict_obj: dict, cls: type,
# allow conversion of iterables (necessary, if the type hints are
# very strict)
- if isinstance(val, Iterable):
+ if isinstance(val, Iterable) and not isinstance(val, str):
if field_type in (list, tuple, set):
val = field_type(val)
if field_type == np.ndarray:
@@ -807,6 +873,9 @@ def dict2dataclass(dict_obj: dict, cls: type,
elif isinstance(val, float) and field_type == int:
if val.is_integer():
val = int(val)
+ # and convert strings to Path objects
+ elif isinstance(val, str) and field_type == Path:
+ val = Path(val)
if not isinstance(val, field_type):
# recursion
diff --git a/src/chemtrayzer/engine/errors.py b/src/chemtrayzer/engine/errors.py
new file mode 100644
index 0000000000000000000000000000000000000000..dd442b140476bdbe9fe6c2ed6e220ae2a280b342
--- /dev/null
+++ b/src/chemtrayzer/engine/errors.py
@@ -0,0 +1,8 @@
+"""
+Contains custom errors for the engine module.
+"""
+
+
+class ProgrammingError(Exception):
+ '''Raised when the engine API is used in the wrong way. '''
+
diff --git a/src/chemtrayzer/engine/investigation.py b/src/chemtrayzer/engine/investigation.py
index 4f1eea69bbd28a89f124d66c86bef79c7a0519a5..205052983aa7b9008f6b33bf6dcc323553aeba7a 100644
--- a/src/chemtrayzer/engine/investigation.py
+++ b/src/chemtrayzer/engine/investigation.py
@@ -4,7 +4,9 @@ investigations. For most people, only the
:class:`Investigation<chemtrayzer.engine.investigation.Investigation>` class
is relevant and everything else can be considered technical details
"""
+from __future__ import annotations
+import functools
import logging
import pickle
import traceback
@@ -17,34 +19,35 @@ from typing import (Callable, ContextManager, Iterable, List, Mapping, Optional,
import warnings
from chemtrayzer.engine._event import Event, EventDispatcher, Listener
+from chemtrayzer.engine.errors import ProgrammingError
from chemtrayzer.engine.jobsystem import (Job, _JobFinishedEvent,
JobSystem)
from chemtrayzer.engine._serialization import PickyPickler, PickyUnpickler
-from chemtrayzer.engine._submittable import ProgrammingError, Submittable, State, Failure
+from chemtrayzer.engine._submittable import Submittable, State, Failure
class DependencyFailure(Failure):
- """indicates that an investigation failed because a job or an other investigation it waited for failed
+ r"""indicates that an investigation failed because a job or an other investigation it waited for failed
.. note:: This is different from the :class:`DependencyError` which is
raised when an investigation is submitted that has a dependency
that is not met.
:param msg: message used in logging
- :param dependencies: list of other failed investigaitons or jobs. Their
+ :param dependencies: list of other failed investigations or jobs. Their
failure reasons will be extracted and put into the
causes list of this failure
- :param causes: list of failure that caused the current failure. Strings will
+ :param causes: list of failures that caused the current failure. Strings will
be converted to Failure objects.
- :ivar subittable_id: identifier of the submittable that failed. Will be set
- by the fail() method of the submittable
+ :ivar submittable_id: identifier of the submittable that failed. Will be set
+ by the fail() method of the submittable
:ivar causes: list of causes for the failure
- :vartype causes: List[Reason\|Exception]
+ :vartype causes: List[Reason|Exception]
"""
def __init__(self, msg: str = None, *,
failed: Iterable[Submittable]|Submittable = None,
- causes: Failure|str|Exception|Iterable[Failure|Exception|str]
+ causes: Failure|str|Exception|Iterable[Failure|Exception|str]
= None,
**kwargs) -> None:
if failed is not None:
@@ -64,7 +67,7 @@ class DependencyFailure(Failure):
class _InvestigationStateChanged(Event):
''' Triggered by an investigation on itself, when its state changes '''
- def __init__(self, inves: 'Investigation', new_state: State)\
+ def __init__(self, inves: Investigation, new_state: State)\
-> None:
self.investigation = inves
self.inves_id = inves.id
@@ -87,10 +90,27 @@ class InvestigationError(Exception):
class DependencyError(InvestigationError):
'''Raised when the dependencies of an investigation are not met.'''
+def _ensure_submission(method):
+ '''decorator that checks if the investigation's id was set
+
+ :raises: ProgrammingErro if id was not set on the call'''
+
+ @functools.wraps(method)
+ def wrapper(self: Investigation, *args, **kwargs):
+ if self.id is None:
+ raise ProgrammingError(f'{method.__name__}() was called before the '
+ 'investigation was submitted. You cannot '
+ 'submit jobs/investigations in the'
+ ' constructor.')
+
+ return method(self, *args, **kwargs)
+
+ return wrapper
+
class Investigation(ABC, Submittable):
'''
Abstract investigation. To implement your own investigation simply inherit
- from this class, add the first step in the __init__ function and call
+ from this class, add the first step in the __init__ function and call
start.
:param context: the context in which the investigation is run
@@ -102,7 +122,7 @@ class Investigation(ABC, Submittable):
:param target: string describing what the investigation is looking for in a
reproducible way (e.g. a species id); used for searching/
filtering investigaitons
- :ivar result: Investigations will put information in this member
+ :ivar result: Investigations will put information in this member
variable after finishing.
:ivar state: current state of the investigation.
'''
@@ -112,8 +132,8 @@ class Investigation(ABC, Submittable):
_LOG_TEMPLATE_NO_ID = 'invesitgation (no id):${msg}'
def __init__(self,
- context: 'InvestigationContext' = None,
- target: str = None):
+ context: Optional[InvestigationContext] = None,
+ target: Optional[str] = None):
super().__init__()
# contains the types of waitables (Job or Investigation) and ids
@@ -129,6 +149,7 @@ class Investigation(ABC, Submittable):
'The investigation context does not need to be provided at'
' creation time, anymore. This functionality will be removed '
'in the future', DeprecationWarning, stacklevel=2)
+ # usually set by Investigation manager on submission
self.context: InvestigationContext = context
self._dispatcher = EventDispatcher()
@@ -152,7 +173,7 @@ class Investigation(ABC, Submittable):
def tell_next_step(self) -> str:
'''
- :return: method name of the step that will be executed next or
+ :return: method name of the step that will be executed next or
an empty string if no step is to be executed next.
'''
@@ -178,7 +199,7 @@ class Investigation(ABC, Submittable):
else: # sanity check
raise RuntimeError('Something went horribly wrong :(')
- # since the queue keeps track of what is waiting for what, this
+ # since the queue keeps track of what is waiting for what, this
# just serves as a sanity check:
if not job_inves.is_finished:
raise InvestigationError('run_next_step() was called before all'
@@ -225,8 +246,8 @@ class Investigation(ABC, Submittable):
'left), but its state is still set to "running". State '
'should be "failed" or "successful".')
- def __get_waitable_type(self, job_or_inves: Union[Job, 'Investigation'])\
- -> Type[Union[Job, 'Investigation']]:
+ def __get_waitable_type(self, job_or_inves: Union[Job, Investigation])\
+ -> Type[Union[Job, Investigation]]:
if isinstance(job_or_inves, Job):
obs_type = Job
elif isinstance(job_or_inves, Investigation):
@@ -236,12 +257,13 @@ class Investigation(ABC, Submittable):
return obs_type
- def wait_for_and_submit(self, waitable : Union[Job, 'Investigation']):
+ @_ensure_submission
+ def wait_for_and_submit(self, waitable : Union[Job, Investigation]):
'''
Shortcut method to submit a job or another investigation and register
the investigation to wait for the waitable to finish.
- :param waitable: job or other investigation for which this
+ :param waitable: job or other investigation for which this
investigation should wait
:return: id assigned to the submitted job or investigation
'''
@@ -257,7 +279,8 @@ class Investigation(ABC, Submittable):
return id
- def wait_for(self, waitable: Union[Job, 'Investigation']):
+ @_ensure_submission
+ def wait_for(self, waitable: Union[Job, Investigation]):
'''register self to wait for a job or another investigation to finish.
:param waitable: job or other investigaiton
@@ -270,7 +293,7 @@ class Investigation(ABC, Submittable):
'''
Add the function that should be called next, i.e. when start() or
update() is called.
-
+
:param step: member function of the investigation
'''
if (not hasattr(step, '__call__')
@@ -386,7 +409,7 @@ class _Node:
class _InvestigationQueue(Listener):
'''Keeps track of what each investigation is waiting for.
-
+
Internally, it tracks what job/investigation is blocking other
investigations, i.e. those that are waiting, by maintaining a directed graph
containing the blocker-"blockee" relationship. Similar to Kahn's algorithm
@@ -521,7 +544,7 @@ class _InvestigationQueue(Listener):
def _remove_free_node(self, node: _Node):
'''allows you to remove nodes without an incoming edge
-
+
:return: those other nodes that had incoming edges from node'''
if not self._is_free(node):
raise ProgrammingError('Investigation finished,'
@@ -690,7 +713,7 @@ class InvestigationManager():
return self._investigations[id]
except IndexError:
return None
-
+
def get_investigation_by_target(self, target: str,
inves_type: Type[Investigation] = None)\
-> List[Investigation]:
@@ -736,7 +759,7 @@ class InvestigationContext():
:param jobsystem: job system that the investigation should use to submit jobs
:param inves_mgr: investigation manager that the investigation should use to
submit other investigations
- :param context_mgrs: map of context managers that an investigation can use.
+ :param context_mgrs: map of context managers that an investigation can use.
They will be opened when the investigation context is
opened.
:param fail_deadly: if True, errors are not caught during execution of an
@@ -789,7 +812,7 @@ class InvestigationContext():
try:
self._targets = {name: self._stack.enter_context(cm)
for name, cm in self._context_managers.items()}
-
+
self.__load_and_register()
except Exception:
self._stack.close()
@@ -817,7 +840,7 @@ class InvestigationContext():
def __load_and_register(self):
'''
- loads the investigation manager from file or creates a new one and
+ loads the investigation manager from file or creates a new one and
resubscribe the invesitgation queue to all events
'''
if self.__path.exists():
@@ -869,7 +892,7 @@ class InvestigationContext():
'''
checks if this context contains all dependencies with the correct name.
Usually called by an investigaiton.
-
+
:param dependencies: a map of the types of all the context managers an
investigation needs accessible by the names that
the investigation expects
diff --git a/src/chemtrayzer/engine/jobsystem.py b/src/chemtrayzer/engine/jobsystem.py
index d4fb6b63c54ed8943af02eaea88e00e8f85f6455..56876cf6b851415da95b733d1ac6f1d300e6ac8a 100644
--- a/src/chemtrayzer/engine/jobsystem.py
+++ b/src/chemtrayzer/engine/jobsystem.py
@@ -7,28 +7,43 @@ import shutil
import subprocess
import sys
from abc import ABC, ABCMeta, abstractmethod
+from collections import ChainMap
from dataclasses import dataclass
from datetime import timedelta
from math import floor, log10
from pathlib import Path
from string import Template
-from typing import Callable, ClassVar, Collection, Iterable, Mapping
+from typing import Callable, ClassVar, Collection, Iterable, Mapping, Optional, Type
from chemtrayzer.core.database import Database, DBOpenMode
from chemtrayzer.engine._event import Event, EventDispatcher
from chemtrayzer.engine._submittable import Submittable, State, Failure
+from chemtrayzer.engine.errors import ProgrammingError
+
+
+class NonzeroExitCodeFailure(Failure):
+ '''indicates that a job exited with a non-zero exit code'''
+
+ def __init__(self, msg: Optional[str] = None, *, exit_code: int,
+ causes = None, **kwargs) -> None:
+ self.exit_code = exit_code
+ if msg is None:
+ msg = f'Job exited with non-zero exit code {exit_code}'
+ super().__init__(msg, causes=causes, **kwargs)
class JobAbortedFailure(Failure):
'''indicates that a job was aborted by the user or job system'''
+class TimeoutFailure(JobAbortedFailure):
+ """indicates that the job was aborted upon reaching its time limit"""
_JobState = State
"""deprecated. Provided for some backwards compatibility"""
class Version:
'''simple version class that allows comparisons
-
+
format: <major>.<minor>.<patch>
'''
@@ -48,7 +63,7 @@ class Version:
return True
else:
return False
- else:
+ else:
return False
else:
return False
@@ -71,7 +86,7 @@ class Version:
class Program(metaclass=ABCMeta):
'''
- Base class for representing external software. Objects of derived classes
+ Base class for representing external software. Objects of derived classes
are typically passed to Job objects to provide additional information about
platform specific configurations of each program.
'''
@@ -96,7 +111,7 @@ class Memory:
UNIT_TB: 12
}
- amount : int
+ amount : int
unit : str = UNIT_MB
def __str__(self) -> str:
@@ -119,8 +134,23 @@ class Memory:
# undo rounding errors
return round(self.amount*10**exponent, n_significant-exponent)
-# a job will notify its listeners when its state is set to one of the following
-_TRIGGERING_STATES = [State.SUCCESSFUL, State.FAILED]
+@dataclass
+class Resources:
+ '''
+ resources needed for a computation job
+
+ :param cpu_time: Time used (Elapsed time * CPU count) by a job
+ in cpu-seconds.
+ :type cpu_time: int
+ :param memory: Maximum resident set size of all tasks in job
+ in MB
+ :type memory: float
+ :param n_cpus: Total number of CPUs allocated to the job
+ :type n_cpus: int
+ '''
+ memory: Memory = None
+ cpu_time : timedelta = None
+ n_cpus : int = None
class Job(ABC, Submittable):
'''
@@ -134,7 +164,7 @@ class Job(ABC, Submittable):
:type n_cpus: int
:param memory: maximum memory per cpu
:type memory: Memory
- :param runtime: maximum runtime of job
+ :param runtime: maximum runtime of job
:type runtime: datetime.timedelta
:param account: SLURM account
:type account: string
@@ -142,11 +172,19 @@ class Job(ABC, Submittable):
:param state: state of job
:param id: id of the job given by the job system and set upon submission
:type id: int
- :param result: contains result after parse_result has been called. This
+ :param result: contains result after parse_result has been called. This
parameter is not a constructor argument.
:type result: dict
+ :param resources: used resources per job
+ :type resources: Resources
'''
+ name: str
+ n_tasks: int
+ n_cpus: int
+ memory: Memory
+ runtime: timedelta
+
def __init__(self, **kwargs) -> None:
super().__init__()
@@ -164,9 +202,18 @@ class Job(ABC, Submittable):
self.name = kwargs.get('name') if 'name' in kwargs else ''
self.n_tasks = kwargs.get('n_tasks')
+ if not isinstance(self.n_tasks, int):
+ raise TypeError('n_tasks must be an integer')
self.n_cpus = kwargs.get('n_cpus')
+ if not isinstance(self.n_cpus, int):
+ raise TypeError('n_cpus must be an integer')
self.memory = kwargs.get('memory')
+ if not isinstance(self.memory, Memory):
+ raise TypeError('memory must be a Memory object')
self.runtime = kwargs.get('runtime')
+ if not isinstance(self.runtime, timedelta):
+ raise TypeError('runtime must be a timedelta object')
+ self.resources = Resources()
# optional arguments
self.account = kwargs.get('account', None)
@@ -184,7 +231,7 @@ class Job(ABC, Submittable):
def gen_input(self, path):
'''
implemented by derived class; generates the job's input file
-
+
path: path to working directory for this job
'''
@@ -333,7 +380,7 @@ class PythonJob(Job):
class PythonScriptJob(Job):
'''Job for running a python script
- .. note::
+ .. note::
For security reasons, you should never pass user input directly as
script or arguments!
@@ -377,9 +424,9 @@ class PythonScriptJob(Job):
if self.working_dir is not None:
# execute command in new working dir then switch back to the old one
cmd = ('OLD_WD=$(pwd)\n'
- f'cd {str(self.working_dir)}\n'
+ f'cd "{str(self.working_dir)}"\n'
+ cmd +
- '\ncd $OLD_WD')
+ '\ncd "$OLD_WD"')
return cmd
@@ -390,22 +437,21 @@ class PythonScriptJob(Job):
self.result = Job.Result()
self.succeed()
-
class JobTemplate:
'''
Job templates can be used to simplify the creation of new job classes. All
you need to do is define a command template and an input template. Templates
- can contain identifiers of the form $my_attr or ${my_attr} will be replaced
- by str(job.my_attr). The identifiers can be any alphanumeric string
+ can contain identifiers of the form $my_attr or ${my_attr} will be replaced
+ by str(job.my_attr). The identifiers can be any alphanumeric string
(with underscores) that starts with an underscore or ASCII letter.
- identifiers in the template will be filled based on the jobs attributes.
+ identifiers in the template will be filled based on the jobs attributes.
If the conversion of an attribute to a string should not happen via str(),
- simply define an additional property of the job.
+ simply define an additional property of the job.
:param job: instance of a concrete job that should use the template
:param cmd_tmpl: command template string.
:param input_tmpls: template strings for input files. The file names are
- given as keys, the templates for the input file content
+ given as keys, the templates for the input file content
as values.
:type input_tmpls: Mapping[str, str]
'''
@@ -421,7 +467,7 @@ class JobTemplate:
:param path: Directory in which input files should be created
'''
-
+
for filename in self.input_tmpls:
with open(os.path.join(path, filename), encoding='utf-8',
mode='w') as file:
@@ -447,7 +493,7 @@ class JobTemplate:
Python can be weird sometimes. This method is needed b/c __dict__ does
not contain properties (e.g. defined via @property)
- :return: dictionary containing all properties and data attributes of
+ :return: dictionary containing all properties and data attributes of
self.job
'''
# just trust me, it works ;)
@@ -456,27 +502,27 @@ class JobTemplate:
# first collect properties
data = {
# get attribute of job object with name
- name : getattr(self.job, name)
- # loop through parent classes
+ name : getattr(self.job, name)
+ # loop through parent classes
for cls in self.job.__class__.mro()
- # properties are class attributes
+ # properties are class attributes
for name, clsattr in cls.__dict__.items()
# only add properties but skip command to avoid infinite recursion
- if isinstance(clsattr, property) and name != 'command'
+ if isinstance(clsattr, property) and name != 'command'
}
# now add attribtues
data.update({
- name : attr
+ name : attr
# loop through the attributes of the job instance
- for name, attr in self.job.__dict__.items()
+ for name, attr in self.job.__dict__.items()
if not isinstance(attr, Callable) # do not add methods
})
return data
class _JobFinishedEvent(Event):
- '''This event is triggered by the job system, when a job finished or was
+ '''This event is triggered by the job system, when a job finished or was
aborted.
:param spec: id of the job that finished as string
@@ -539,7 +585,7 @@ class _JobDatabase(Database):
elif name is not None and state is None:
cur = self._con.execute('SELECT job_id FROM job_metadata '
'WHERE name=(?)', (name,))
- else:
+ else:
cur = self._con.execute('SELECT job_id FROM job_metadata')
job_ids = [id for id, in cur]
@@ -556,7 +602,7 @@ class _JobDatabase(Database):
'''
cur = self._con.execute('SELECT job FROM job_blobs WHERE job_id=(?)',
(job_id,))
-
+
job_blob = cur.fetchone()
if job_blob is not None:
# unpack tuple
@@ -598,7 +644,7 @@ class _JobDatabase(Database):
raise
self._con.commit()
-
+
# when we reach here, the job was successfully saved
self._last_job_id = job_id
finally:
@@ -618,7 +664,7 @@ class _JobDatabase(Database):
try:
cur.execute('UPDATE job_metadata SET name=(?), state=(?) '
'WHERE job_id=(?)', (job.name, str(job._state), job_id))
- cur.execute('UPDATE job_blobs SET job=(?) WHERE job_id=(?)',
+ cur.execute('UPDATE job_blobs SET job=(?) WHERE job_id=(?)',
(job_blob, job_id))
self._con.commit()
finally:
@@ -629,7 +675,7 @@ class _JobDatabase(Database):
cur = self._con.cursor()
try:
- cur.execute('DELETE FROM job_metadata WHERE job_id=(?)',
+ cur.execute('DELETE FROM job_metadata WHERE job_id=(?)',
(self._last_job_id,))
cur.execute('DELETE FROM job_blobs WHERE job_id=(?)',
(self._last_job_id,))
@@ -638,8 +684,274 @@ class _JobDatabase(Database):
self._last_job_id = None
finally:
cur.close()
-
-class JobSystem:
+
+class JobSystem(ABC):
+ '''
+ Base class for job systems. Job systems are used to submit jobs to a
+ workload manager (e.g. SLURM) and to manage the jobs.
+
+ The job system handles creation of job directories and triggers _JobFinishedEvents
+
+ :param dir: directory for job files
+ :param jobs: list of all jobs managed by the job system (may not be in the
+ order of their ids)
+ '''
+
+ # name of the sqlite file in the job systems folder
+ _DB_FILE = 'job_db.sqlite'
+
+ def __init__(self, dir: os.PathLike) -> None:
+ super().__init__()
+ self.dir = Path(dir) # normalize path name
+ db_path = self.dir/self._DB_FILE
+
+ # get the singleton instance of the event dispatcher
+ self._dispatcher = EventDispatcher()
+
+ if not self.dir.exists():
+ os.makedirs(self.dir)
+ else:
+ if not self.dir.is_dir():
+ raise FileExistsError('Job system path exists but is not a '
+ 'directory.')
+ else:
+ if len(os.listdir(self.dir)) != 0 and not db_path.exists():
+ raise FileExistsError('The job directory exists and is not'
+ ' empty but does not contain a job system.')
+
+ self._job_db = _JobDatabase(path= self.dir/self._DB_FILE)
+
+ self._in_context = False # shows if JobSystem is used as context mgr
+
+ def __enter__(self):
+ self._in_context = True
+ try:
+ self._job_db.__enter__()
+ return self
+ except Exception:
+ self._in_context = False
+ raise
+
+
+ def __exit__(self, exc_type, exc_value, exc_traceback):
+ self._in_context = False
+ return self._job_db.__exit__(exc_type, exc_value, exc_traceback)
+
+ @abstractmethod
+ def submit(self, job: Job, wait_for: Iterable[int] = None) -> int:
+ '''
+ used to submit jobs through the batch system.
+
+ .. note::
+ The job object may be copied internally at any point
+ (especially when serializing and deserializing) which means that the
+ object passed to this function and the object retrieved by
+ jobsystem.get_job_by_id(id) where id is the id returned by this function
+ may not be the same object although they represent the same job. In
+ practice this means, that you should not call job.result on the original
+ job object, but on the one that the job system gives back after the job
+ is done.
+
+ :param job: job to submit
+ :param wait_for: list of jobs ids that need to finish before the actual
+ execution of this job starts. "Finish" does not refer
+ to the python job objects state (e.g. job.is_running),
+ but to the state of the process(es) that the job object
+ represents. In other words, if job A is supposed to wait
+ for job B, job A may already be executed while job B is
+ still shown as running according to `job_b.is_running`.
+ :return: id of the job
+ '''
+
+ def refresh(self):
+ '''
+ Checks if jobs finished running and parses the output of finished jobs
+ and triggers a respective event.
+ '''
+ running_ids = self._get_running_ids()
+ finished = self._check_finished(running_ids)
+
+ for job_id, (is_finished, failure) in zip(running_ids, finished):
+ if not is_finished and failure is None:
+ continue
+
+ job = self._job_db.load_job(job_id)
+
+ if is_finished and failure is None:
+ job.parse_result(self.get_job_dir(job_id))
+ self._save_resources(job)
+
+ # sanity check on job implementation
+ if job.is_running:
+ raise ProgrammingError(
+ f"Job {job.id}: parse_result() must set the job's state"
+ " to successful or failed.")
+ if job.result is None:
+ raise ProgrammingError(
+ f"Job {job.id}: parse_result() must set the job's "
+ "result.")
+ elif failure is not None:
+ job.fail(failure)
+ self._save_resources(job)
+
+ # update database and trigger event only after no except. was raised
+ self._job_db.update_job(job_id=job_id, job=job)
+ self._dispatcher.trigger(_JobFinishedEvent(job_id=job_id, job=job))
+
+ @abstractmethod
+ def _check_finished(self, ids: Iterable[int])\
+ -> list[tuple[bool, Failure|None]]:
+ """check if jobs with the given ids have finished.
+
+ This function is called by refresh().
+
+ :return: list of tuples where the first element is True if the job has
+ finished and the second element is a failure object, if the
+ job system already detected that the job did not finish
+ successfully, e.g., because it was aborted.
+ """
+
+ @abstractmethod
+ def _save_resources(self, job: Job):
+ '''saves the resources used by a job in the job system'''
+
+ @property
+ def jobs(self):
+ return [
+ self._job_db.load_job(job_id)
+ for job_id in self._job_db.list_jobs()
+ ]
+
+ def get_successful(self) -> Iterable[Job]:
+ ''' :return: successfully finished jobs '''
+ return [
+ self._job_db.load_job(job_id)
+ for job_id in self._job_db.list_jobs(state=State.SUCCESSFUL)
+ ]
+
+ def get_failed(self) -> Iterable[Job]:
+ ''' :return: failed jobs '''
+ return [
+ self._job_db.load_job(job_id)
+ for job_id in self._job_db.list_jobs(state=State.FAILED)
+ ]
+
+ def get_running(self) -> Iterable[Job]:
+ ''':return: jobs that are still running'''
+ return [
+ self._job_db.load_job(job_id)
+ for job_id in self._get_running_ids()
+ ]
+
+ def _get_running_ids(self) -> Iterable[int]:
+ ''':return: job ids of jobs that are still running'''
+ return self._job_db.list_jobs(state=State.RUNNING)
+
+ def get_jobs_by_name(self, name: str) -> Iterable[Job]:
+ '''
+ :param name:
+ :return: jobs which have the name `name`
+ '''
+ return [
+ self._job_db.load_job(job_id)
+ for job_id in self._job_db.list_jobs(name=name)
+ ]
+
+ def get_job_by_id(self, job_id: int) -> Job:
+ '''
+ :param id:
+ :return: the job with id `id`
+ '''
+ return self._job_db.load_job(job_id)
+
+ def get_job_dir(self, job_id: int):
+ ''':return: directory name for job with id job_id '''
+ return os.path.join(self.dir, f'{job_id:05d}')
+
+class BlockingJobSystem(JobSystem):
+ """Simple job system that waits on jobs to finish on submission
+
+ This job system submits jobs via Python's subprocess module and waits for
+ them to finish, i.e., the call to `submit()` will not return until the job
+ is done. It does not use an external scheduler such as SLURM.
+
+ .. note::
+
+ This job system is not suitable for long running jobs as it will block
+ the main thread until the job is done.
+ """
+
+ def __init__(self, dir: os.PathLike) -> None:
+ super().__init__(dir)
+
+ # since we are blocking, we need to keep track of the jobs that are
+ # currently running until
+ self.__running: dict[int, Failure|None] = {}
+
+ def submit(self, job: Job, wait_for: Optional[Iterable[int]] = None) -> int:
+ if job.n_tasks > 1:
+ # multiple tasks/distributed memory parallelization would require
+ # MPI
+ raise ValueError('BlockingJobSystem does not support jobs with '
+ 'multiple tasks')
+
+ job_id = self._job_db.save_job(job)
+
+ job_dir = Path(self.get_job_dir(job_id))
+ os.mkdir(job_dir) # raises error if job_dir already exists
+
+ # write job file and generate input files
+ job.gen_input(job_dir)
+
+
+ # since this job system is blocking, we can ignore wait_for
+ cmd = job.command
+
+ # update the new state of the job etc
+ job._state = State.RUNNING
+ self._job_db.update_job(job_id=job_id, job=job)
+
+ logging.debug('Executing command: %s', cmd)
+ try:
+ process = subprocess.run(cmd, shell=True, capture_output=True,
+ cwd=job_dir, check=True,
+ timeout=job.runtime.total_seconds())
+
+ self.__running[job_id] = None
+
+ stdout = str(process.stdout, encoding='utf-8')
+ stderr = str(process.stderr, encoding='utf-8')
+
+ with open(job_dir/'stdout.txt', 'w', encoding='utf-8') as file:
+ file.write(stdout)
+
+ with open(job_dir/'stderr.txt', 'w', encoding='utf-8') as file:
+ file.write(stderr)
+ except subprocess.CalledProcessError as err:
+ stderr = str(err.stderr, encoding='utf-8')
+
+ # state is officially changed only in refresh() -> store it
+ self.__running[job_id] = NonzeroExitCodeFailure(
+ msg='Job failed with exit code '
+ f'{err.returncode}: {stderr}',
+ exit_code=err.returncode,)
+ except subprocess.TimeoutExpired:
+ self.__running[job_id] = TimeoutFailure(
+ f'Job timed out after {job.runtime}')
+
+ return job_id
+
+ def _check_finished(self, ids: Iterable[int])\
+ -> list[tuple[bool, Failure | None]]:
+ # all jobs are already done, so always return True
+ return [(True, self.__running[job_id]) for job_id in ids]
+
+ def _save_resources(self, job: Job):
+ job.resources.cpu_time = None
+ job.resources.memory = None
+ job.resources.n_cpus = None
+
+class SlurmJobSystem(JobSystem):
'''
Used to control the SLURM batch system and give folders to each job that
runs
@@ -672,87 +984,54 @@ touch "job.${job_id}.finished"
_SBATCH_ACCOUNT = '#SBATCH --account=${account}'
- # name of the sqlite file in the job systems folder
- _DB_FILE = 'job_db.sqlite'
-
_SLURM_IDS_FILE = 'slurm_ids.json'
- def __init__(self, dir: os.PathLike, account: str = None,
+ def __init__(self, dir: os.PathLike, account: Optional[str] = None,
sbatch_cmd: str = 'sbatch', shebang = '#!/bin/bash') -> None:
- super().__init__()
- self.dir = Path(dir) # normalize path name
- db_path = self.dir/self._DB_FILE
-
- if not self.dir.exists():
- os.makedirs(self.dir)
- else:
- if not self.dir.is_dir():
- raise FileExistsError('Job system path exists but is not a '
- 'directory.')
- else:
- if len(os.listdir(self.dir)) != 0 and not db_path.exists():
- raise FileExistsError('The job directory exists and is not'
- ' empty but does not contain a job system.')
-
+ super().__init__(dir)
self.account = account
self.sbatch_cmd = sbatch_cmd
self.shebang = shebang
- # get the singleton instance of the event dispatcher
- self._dispatcher = EventDispatcher()
-
- self._job_db = _JobDatabase(path= self.dir/self._DB_FILE)
-
- self._slurm_ids: Mapping[int, str] = None
-
- self._in_context = False # shows if JobSystem is used as context mgr
+ self._slurm_ids: dict[int, str] = {}
def __enter__(self):
- self._in_context = True
- try:
- self._job_db.__enter__()
-
- json_file = self.dir/self._SLURM_IDS_FILE
- if json_file.exists():
- with open(json_file, encoding='utf-8') as fp:
- self._slurm_ids = {
- job_id: slurm_id
- for job_id, slurm_id in json.load(fp)}
- else:
- self._slurm_ids = {}
-
- return self
- except Exception:
- self._in_context = False
- raise
+ super().__enter__()
+ json_file = self.dir/self._SLURM_IDS_FILE
+ if json_file.exists():
+ with open(json_file, encoding='utf-8') as fp:
+ self._slurm_ids = {
+ job_id: slurm_id
+ for job_id, slurm_id in json.load(fp)}
+ else:
+ self._slurm_ids = {}
+ return self
def __exit__(self, exc_type, exc_value, exc_traceback):
- self._in_context = False
-
json_file = self.dir/self._SLURM_IDS_FILE
with open(json_file, 'w', encoding='utf-8') as fp:
# JSON keys are always strings so we store the items instead to keep
# the job ids as integers
json.dump([el for el in self._slurm_ids.items()], fp)
- return self._job_db.__exit__(exc_type, exc_value, exc_traceback)
+ return super().__exit__(exc_type, exc_value, exc_traceback)
def submit(self, job: Job, wait_for: Iterable[int] = None) -> int:
'''
used to submit jobs through the SLURM system.
- .. note::
- The job object may be copied internally at any point
+ .. note::
+ The job object may be copied internally at any point
(especially when serializing and deserializing) which means that the
- object passed to this function and the object retrieved by
+ object passed to this function and the object retrieved by
jobsystem.get_job_by_id(id) where id is the id returned by this function
- may not be the same object although they represent the same job. In
+ may not be the same object although they represent the same job. In
practice this means, that you should not call job.result on the original
- job object, but on the one that the job system gives back after the job
+ job object, but on the one that the job system gives back after the job
is done.
-
+
:param job: job to submit
:param wait_for: list of jobs ids that need to finish before the actual
execution of this job starts
@@ -769,7 +1048,7 @@ touch "job.${job_id}.finished"
if job.account is not None:
account = Template(self._SBATCH_ACCOUNT).substitute(
{'account': job.account})
- elif self.account is not None:
+ elif self.account is not None:
account = Template(self._SBATCH_ACCOUNT).substitute(
{'account': self.account})
else:
@@ -816,14 +1095,14 @@ touch "job.${job_id}.finished"
# reraise to abort submission
raise err
-
+
output = str(process.stdout, encoding='utf-8').splitlines()
# --parsable usually outputs just the slurm id, but sometimes,
# it prepends errors/warnings which we want to log
for line in output[:-1]:
logging.warning(line)
-
+
slurm_id = output[-1]
logging.debug(f'Job {job.id} has SLURM id {slurm_id}.')
@@ -836,7 +1115,7 @@ touch "job.${job_id}.finished"
self._job_db.remove_last_job()
shutil.rmtree(job_dir, ignore_errors=True)
-
+
raise RuntimeError('Could not start job.') from e
# update the new state of the job etc
@@ -849,35 +1128,89 @@ touch "job.${job_id}.finished"
'''helper function to get string representation of format dd-hh:mm:ss'''
days = td.days
- seconds = td.seconds
- hours = seconds // 3600
+ seconds = td.seconds
+ hours = seconds // 3600
seconds = seconds%3600
minutes = seconds // 60
seconds = seconds % 60
return f'{days:02d}-{hours:02d}:{minutes:02d}:{seconds:02d}'
+ def _get_sacct(self, fields: list[str], slurm_ids: list[str],
+ additional_flags: Optional[str] = None) -> dict[str, list[str]]:
+ """
+ Get the sacct output for one or more jobs.
+
+ :param fields: list of fields to get
+ :param job_ids: list of SLURM ids to get data for
+ :param additional_flags: additional flags to pass to sacct such as --units=M (be careful with this one, it changes the output format and may lead to wrong results during parsing the output)
+ :return: dictionary with job ids as keys and list of values as values in the order of the fields. Note, that the returned dictionary contains more job ids than requested, because sacct may return rows for substeps of the job.
+ """
+ if not slurm_ids:
+ return {}
+ # always add JobID, it may be printed twice but it is not a problem
+ fields = ['JobID'] + fields
+
+ fields_str = ','.join(fields)
+ ids_str = ','.join(slurm_ids)
+
+ cmd = f"sacct --format={fields_str} -j {ids_str} -P"
+ if additional_flags:
+ cmd += f" {additional_flags}"
+
+ process = subprocess.run(cmd, shell=True, capture_output=True)
+ try:
+ process.check_returncode()
+ except subprocess.CalledProcessError as err:
+ logging.error(str(err.stderr, encoding='utf-8'))
+ raise err
- def refresh(self):
- '''
- Checks if jobs finished running and parses the output of finished jobs.
- '''
- jobs_done = [] # names of jobs that are done
+ output = str(process.stdout, 'utf-8')
+
+ lines = output.splitlines()
+
+ data = {}
+
+ for line in lines[1:]:
+ words = line.split('|')
+
+ data[words[0]] = words[1:]
+
+ return data
- for id in self._job_db.list_jobs(state=State.RUNNING):
- job = self._job_db.load_job(id)
- job_dir = self.get_job_dir(id)
- # quick and dirty implementation via files that are created, maybe
- # use pyslurm instead?
- if os.path.isfile(os.path.join(job_dir, f'job.{id:d}.aborted')):
- job.fail(JobAbortedFailure())
- jobs_done.append(id)
- elif os.path.isfile(os.path.join(job_dir, f'job.{id:d}.finished')):
- job.parse_result(job_dir)
- jobs_done.append(id)
+ def _check_finished(self, ids: Iterable[int])\
+ -> list[tuple[bool, Failure|None]]:
+ ret = [] # return value
+
+ # SLURM states corresponding to finished jobs
+ FINISHED_STATES = ['BOOT_FAIL', 'COMPLETED', 'FAILED']
+ ABORTED_STATES = ['CANCELLED', 'DEADLINE', 'NODE_FAIL', 'PREEMPTED', 'TIMEOUT']
+ # get SLURM states of all jobs registered as running in DB via sacct:
+ sacct_data = self._get_sacct(['State'],
+ [self._slurm_ids[job_id]
+ for job_id in ids])
+
+ for job_id in ids:
+ slurm_id = self._slurm_ids[job_id]
+ job = self._job_db.load_job(job_id)
+
+ try:
+ slurm_state = sacct_data[slurm_id][0]
+ except KeyError:
+ logging.warning('Job %d with SLURM id %s not '
+ 'found in sacct output. This job will not be '
+ 'recognized as finished.', job_id, slurm_id)
+ continue
+
+ if slurm_state in ABORTED_STATES:
+ ret.append((True, JobAbortedFailure()))
+
+ elif slurm_state in FINISHED_STATES:
+ job.parse_result(self.get_job_dir(job_id))
+ ret.append((True, None))
if job.is_running: # sanity check
raise RuntimeError(f'Job {job.id}: parse_result() did not '
@@ -887,65 +1220,65 @@ touch "job.${job_id}.finished"
raise RuntimeError(f'Job {job.id}: parse_result() did not '
'set job.result.')
else:
- pass # job still running
-
- # update the state of the job and the results
- self._job_db.update_job(id, job)
-
- for id in jobs_done:
- self._dispatcher.trigger(
- _JobFinishedEvent(id, self._job_db.load_job(id))
- )
-
- @property
- def jobs(self):
- return [
- self._job_db.load_job(job_id)
- for job_id in self._job_db.list_jobs()
- ]
-
- def get_successful(self) -> Iterable[Job]:
- ''' :return: successfully finished jobs '''
- return [
- self._job_db.load_job(job_id)
- for job_id in self._job_db.list_jobs(state=State.SUCCESSFUL)
- ]
+ ret.append((False, None)) # job still running
- def get_failed(self) -> Iterable[Job]:
- ''' :return: failed jobs '''
- return [
- self._job_db.load_job(job_id)
- for job_id in self._job_db.list_jobs(state=State.FAILED)
- ]
-
- def get_running(self) -> Iterable[Job]:
- ''':return: jobs that are still running'''
- return [
- self._job_db.load_job(job_id)
- for job_id in self._job_db.list_jobs(state=State.RUNNING)
- ]
-
- def get_running_ids(self) -> Iterable[Job]:
- ''':return: job ids of jobs that are still running'''
- return self._job_db.list_jobs(state=State.RUNNING)
-
- def get_jobs_by_name(self, name: str) -> Iterable[Job]:
- '''
- :param name:
- :return: jobs which have the name `name`
- '''
- return [
- self._job_db.load_job(job_id)
- for job_id in self._job_db.list_jobs(name=name)
- ]
+ # return in correct order
+ return ret
- def get_job_by_id(self, job_id: int) -> Job:
+ def _save_resources(self, job: Job):
'''
- :param id:
- :return: the job with id `id`
+ saves resources used by job to the job.resources object
'''
- return self._job_db.load_job(job_id)
-
- def get_job_dir(self, job_id: int):
- ''':return: directory name for job with id job_id '''
- return os.path.join(self.dir, f'{job_id:05d}')
+ slurm_id = self._slurm_ids[job.id]
+ cmd = f'seff {slurm_id}'
+
+ process = subprocess.run(cmd, shell=True, capture_output=True)
+ process.check_returncode()
+
+ lines = str(process.stdout, encoding='utf-8').splitlines()
+
+ cpu_time = None
+ ncpus = None
+ nodes = 1
+ cores_per_node = None
+ memory_utilized = None
+
+ # parsing the seff output
+ # this could change with different versions of seff
+ for line in lines:
+ if 'CPU Utilized' in line:
+ cpu_utilized = line.split(':', 1)[1].strip()
+ parts = cpu_utilized.split('-')
+ h, m, s = map(int,parts[-1].split(':'))
+ if len(parts) == 1:
+ cpu_time = timedelta(days=0, seconds=s,
+ microseconds=0, milliseconds=0,
+ minutes=m, hours=h, weeks=0)
+ else:
+ cpu_time = timedelta(days=int(parts[0]), seconds=s,
+ microseconds=0, milliseconds=0,
+ minutes=m, hours=h, weeks=0)
+ elif 'Nodes' in line:
+ nodes = int(line.split(':', 1)[1].strip())
+ elif 'Cores per node' in line:
+ cores_per_node = int(line.split(':', 1)[1].strip())
+ elif 'Memory Utilized' in line:
+ memory_str = line.split(':', 1)[1].split('(', 1)[0]
+ # memory can have a variety of units, this needs to be caught
+ memory_value, memory_unit = memory_str.split()
+ memory_value = float(memory_value)
+ if memory_unit != 'MB':
+ if memory_unit == 'GB':
+ memory_value = float(memory_value) * 1024.
+ elif memory_unit == 'KB':
+ memory_value = float(memory_value) / 1024.
+ else:
+ raise ValueError(f'Unknown memory unit: {memory_unit}. Please add a conversion formula.')
+
+
+ if cores_per_node is not None:
+ ncpus = nodes * cores_per_node
+
+ job.resources.cpu_time = cpu_time
+ job.resources.memory = Memory(memory_value, unit=Memory.UNIT_MB)
+ job.resources.n_cpus = ncpus
\ No newline at end of file
diff --git a/src/chemtrayzer/engine/testing.py b/src/chemtrayzer/engine/testing.py
index 781a949f563692f7263f453b2f5f320c4ced4baa..15dfd5fc1eec85d5b9a5d69c57a7b828a1ce3708 100644
--- a/src/chemtrayzer/engine/testing.py
+++ b/src/chemtrayzer/engine/testing.py
@@ -2,13 +2,13 @@
This module contains functionality for testing investigations and jobs.
"""
import argparse
-from ast import arg
import functools
import importlib
import logging
import os
import pathlib
import shutil
+import pickle
from abc import ABC, abstractmethod
from argparse import ArgumentParser, Namespace
from datetime import timedelta
@@ -25,6 +25,7 @@ from typing import (
Iterable,
List,
Mapping,
+ Optional,
Tuple,
TypeVar,
Union,
@@ -245,7 +246,9 @@ class JobTester:
contents: Dict[str, str],
out_files: Dict[str, Union[str, os.PathLike]],
expected_result: Dict,
- atol = 0.0, rtol = 1e-8, checkers: Dict[str, Callable] = None):
+ atol = 0.0,
+ rtol = 1e-8,
+ checkers: Dict[str, Callable] = None):
'''used to check if the output is parsed correctly
:param job: job object to test
@@ -271,7 +274,6 @@ class JobTester:
E.g. if job.results['message'] is expected to contain a string starting with 'Hello', this dictionary could
look like this: `checkers = {'message': lambda val :
val.startswith('Hello)}`
-
'''
# arrange
tmp_path = self.tmp_path_factory.mktemp('JobTester_dir', numbered=True)
@@ -283,8 +285,9 @@ class JobTester:
job.parse_result(tmp_path)
# assert
+ assert isinstance(job.result, Job.Result), 'job.result is not a Job.Result object'
for key, expected_data in expected_result.items():
- if isinstance(job.result, dict) and key not in job.result:
+ if not hasattr(job.result, key):
raise AssertionError(f'job.result does not contain key "{key}"')
data = job.result[key]
@@ -303,12 +306,67 @@ class JobTester:
f'\n{job.result[key]}\n and expected_result["{key}"]='
f'\n{expected_data}')
+ # complex check for single attribute using 'checkers' functions
if checkers is not None:
for key, checker in checkers.items():
if not checker(job.result[key]):
raise AssertionError(f'Result with key "{key}" failed '
f'check. Current value: {job.result[key]}')
+ # test the job result object:
+ result = job.result
+
+ # the result of any job should be a job.Result object
+ assert isinstance(result, Job.Result), f"Invalid type: Expected job.Result, got {type(result).__name__}."
+
+
+ # check if the result object is picklable
+ try:
+ _ = pickle.dumps(result)
+ except pickle.PickleError as e:
+ raise AssertionError("The result object of the job is not picklable") from e
+
+class _DummyJobSystem(JobSystem):
+ """Very basic job system where every job finishes immediately
+
+ You can provide a hook that is called on submission after the id is set.
+
+ :param on_submit: functino that is called with job and wait_for on submission
+ """
+
+ def __init__(self, dir: os.PathLike,
+ on_submit: Optional[Callable[[JobSystem, Job, Optional[Iterable[int]]], Any]]
+ ) -> None:
+ super().__init__(dir)
+
+ self.on_submit = on_submit
+
+ def submit(self, job: Job, wait_for: Optional[Iterable[int]] = None) -> int:
+ job_id = self._job_db.save_job(job)
+
+ job_dir = pathlib.Path(self.get_job_dir(job_id))
+ os.mkdir(job_dir) # raises error if job_dir already exists
+
+ job.gen_input(job_dir)
+
+ job._state = State.RUNNING
+ self._job_db.update_job(job_id=job_id, job=job)
+
+ if self.on_submit is not None:
+ self.on_submit(self, job, wait_for)
+
+ return job_id
+
+ def _check_finished(self, ids: Iterable[int])\
+ -> list[tuple[bool, Failure | None]]:
+ # all jobs are already done, so always return True
+ return [(True, None) for job_id in ids]
+
+ def _save_resources(self, job: Job):
+ job.resources.cpu_time = None
+ job.resources.memory = None
+ job.resources.n_cpus = None
+
# define T as general type that can be any subtype of Investigation
T = TypeVar('T', bound=Investigation)
@@ -475,56 +533,41 @@ class InvestigationTestCase(ABC, Generic[T]):
return wrapper
- def jobsystem_submit_decorator(self, submit_func):
+ def jobsystem_on_submit(self, jobsys: JobSystem, job: Job, *args, **kwargs):
'''used to decorate JobSystem.submit() to add testing functionality.'''
- @functools.wraps(submit_func)
- def wrapper_submit(job:Job):
- # submit the job
- return_val = submit_func(job)
-
- logging.debug('Submitted %s with job id = %d',
- type(job).__name__, job.id)
-
- # the submit function is bound to the jobsystem object which we can
- # access via the __self__ dunder:
- jobsystem = submit_func.__self__
+ logging.debug('Submitted %s with job id = %d',
+ type(job).__name__, job.id)
- # check that it created the input files as expected
- job_dir = pathlib.Path(jobsystem.get_job_dir(job.id))
- expected_files = pathlib.Path(self.JOB_INPUT_PATH,
- f'step_{self._current_step}',
- f'job_{self._current_job}')
- if expected_files.exists():
- JobTester.assert_job_dir_contains_expected_files(job_dir,
- expected_files=expected_files)
- else:
- logging.debug('No expected input files for job %d. Directory'
- 'JOB_INPUT_PATH/step_%d/job_%d not found.',
- job.id, self._current_step, self._current_job)
-
- # create the output as if the job did it:
- output_files = pathlib.Path(self.JOB_OUTPUT_PATH,
+ # check that it created the input files as expected
+ job_dir = pathlib.Path(jobsys.get_job_dir(job.id))
+ expected_files = pathlib.Path(self.JOB_INPUT_PATH,
f'step_{self._current_step}',
f'job_{self._current_job}')
- if output_files.exists():
- copy_tree(str(output_files), str(job_dir), verbose=False)
- else:
- logging.debug('No output files for job %d supplied. Directory '
- 'JOB_OUTPUT_PATH/step_%d/job_%d not found.',
- job.id, self._current_step, self._current_job)
+ if expected_files.exists():
+ JobTester.assert_job_dir_contains_expected_files(job_dir,
+ expected_files=expected_files)
+ else:
+ logging.debug('No expected input files for job %d. Directory'
+ 'JOB_INPUT_PATH/step_%d/job_%d not found.',
+ job.id, self._current_step, self._current_job)
- # currently, the job system uses a hacky system to determine if a
- # job finished, by creating an empy file
- (job_dir / f"job.{job.id}.finished").touch()
+ # create the output as if the job did it:
+ output_files = pathlib.Path(self.JOB_OUTPUT_PATH,
+ f'step_{self._current_step}',
+ f'job_{self._current_job}')
- self._current_job += 1
+ if output_files.exists():
+ copy_tree(str(output_files), str(job_dir), verbose=False)
+ else:
+ logging.debug('No output files for job %d supplied. Directory '
+ 'JOB_OUTPUT_PATH/step_%d/job_%d not found.',
+ job.id, self._current_step, self._current_job)
- return return_val
+ self._current_job += 1
- return wrapper_submit
@pytest.fixture
def _set_up(self, tmp_path_factory):
@@ -567,7 +610,9 @@ class InvestigationTestCase(ABC, Generic[T]):
str(path))
with InvestigationContext(path=path/ 'investigations.pickle',
- jobsystem=JobSystem(path/'jobs'),
+ jobsystem=_DummyJobSystem(
+ path/'jobs',
+ on_submit=self.jobsystem_on_submit),
context_mgrs=context_managers,
# let all exceptions pass through instead of just failing
# failing the investigation
@@ -577,45 +622,31 @@ class InvestigationTestCase(ABC, Generic[T]):
def test_investigation(self, _set_up, inves_context: InvestigationContext,
investigation: Investigation, request):
'''this is the test function that will be executed by pytest'''
+ context = inves_context
- # patch subprocess to return a fake SLURM id
- subproc_patch = MagicMock()
- subproc_patch.run().stdout = b'42'
-
- # avoid that the jobsystem actually calls sbatch and just log the event
- with patch('chemtrayzer.engine.jobsystem.subprocess', subproc_patch):
-
- context = inves_context
-
- # decorate the jobsystem's submit method:
- original_submit_func = context.jobsystem.submit
- context.jobsystem.submit = self.jobsystem_submit_decorator(
- original_submit_func)
+ # decorate the investigations _run_next_step method
+ original_run_func = investigation.run_next_step
+ investigation.run_next_step = self.run_next_step_decorator(
+ original_run_func)
- # decorate the investigations _run_next_step method
- original_run_func = investigation.run_next_step
- investigation.run_next_step = self.run_next_step_decorator(
- original_run_func)
-
- try:
- context.inves_mgr.submit(investigation)
+ try:
+ context.inves_mgr.submit(investigation)
- i = 0
- while(investigation.is_running):
- if i >= self._MAX_JOBSYS_REFRESH:
- raise AssertionError(f'Maximum number of iterations reached: {self._MAX_JOBSYS_REFRESH}.\nIf this error is raised, because your investigation contains a lot of steps, you could increase _MAX_JOBSYS_REFRESH, but you should also consider splitting the investigation into several smaller ones.')
+ i = 0
+ while(investigation.is_running):
+ if i >= self._MAX_JOBSYS_REFRESH:
+ raise AssertionError(f'Maximum number of iterations reached: {self._MAX_JOBSYS_REFRESH}.\nIf this error is raised, because your investigation contains a lot of steps, you could increase _MAX_JOBSYS_REFRESH, but you should also consider splitting the investigation into several smaller ones.')
- context.jobsystem.refresh()
+ context.jobsystem.refresh()
- i += 1
+ i += 1
- if self._current_step < len(self.STEPS):
- raise AssertionError(f'Investigation finished, but not all steps have been executed. The next expected step is "{self.STEPS[self._current_step]}".')
+ if self._current_step < len(self.STEPS):
+ raise AssertionError(f'Investigation finished, but not all steps have been executed. The next expected step is "{self.STEPS[self._current_step]}".')
- # undo everything to the context can be closed witout problems
- finally:
- context.jobsystem.submit = original_submit_func
- investigation.run_next_step = original_run_func
+ # undo everything to the context can be closed witout problems
+ finally:
+ investigation.run_next_step = original_run_func
@pytest.fixture
def context_managers(self) -> Dict[str, Any]:
@@ -946,3 +977,4 @@ class BatchCLI(CommandLineInterface):
inves.result.success_list,
inves.result.results_list):
postprocessor(is_successful, result)
+
diff --git a/src/chemtrayzer/io/fileutils.py b/src/chemtrayzer/io/fileutils.py
index c89705f7aabf0ecda56604d017e3f33dc2b78cea..226e0972aa9d4fd803a59570e35a6c4656df9899 100644
--- a/src/chemtrayzer/io/fileutils.py
+++ b/src/chemtrayzer/io/fileutils.py
@@ -14,12 +14,12 @@ def unique_file(path: os.PathLike|str) -> Path:
For example, if 'file.txt' already exists, the function will return
'file.001.txt'. If 'file.001.txt' exists, it will return 'file.002.txt',
and so on. The first free filename will be returned.
- More examples:
+ More examples:
- 'file' -> 'file.001' -> 'file.002'
- 'file.tar.gz' -> 'file.001.tar.gz' -> 'file.002.tar.gz'
- 'file.001.txt' -> 'file.001.001.txt' -> 'file.002.001.txt'
-
+
:param path: Path to the file
"""
path = Path(path)
@@ -37,5 +37,5 @@ def unique_file(path: os.PathLike|str) -> Path:
# sanity check
if file_nr > 5:# 999:
raise RuntimeError('Too many files with the same name.')
-
+
return path
\ No newline at end of file
diff --git a/src/chemtrayzer/io/sdf.py b/src/chemtrayzer/io/sdf.py
index 8963485b856b4a6f4b59adb69218a55b3bf43765..ac73b6ed06edc21661df37372add1138e6b1c568 100644
--- a/src/chemtrayzer/io/sdf.py
+++ b/src/chemtrayzer/io/sdf.py
@@ -1,42 +1,49 @@
-'''
+"""
This module contains helper classes/functions to deal with file formats commonly
used in computational chemistry or employed by this software packages.
-'''
+"""
import logging
import os
import shutil
from dataclasses import dataclass, field
from pathlib import Path
-from typing import Dict, List, TextIO, Union
+from typing import Dict, List, TextIO, Union, Optional
from chemtrayzer.core.coords import Geometry
+from chemtrayzer.core.graph import MolGraph
class SDFileReadingError(Exception):
- '''raised when an error occurs during reading SD files'''
+ """raised when an error occurs during reading SD files"""
+
class SDFileReader:
- '''reader for BIOVIA SDfiles'''
-
+ """reader for BIOVIA SDfiles"""
+
@dataclass
class Compound:
- '''represents one item (usually one molecule) of the SDfile'''
- geometry: Geometry
- description: str
- comment: str
+ """represents one item (usually one molecule) of the SDfile"""
+
+ geometry: Optional[Geometry] = None
+ graph: Optional[MolGraph] = None
+ description: Optional[str] = None
+ comment: Optional[str] = None
associated_data: Dict[str, str] = field(default_factory=dict)
-
- def __init__(self, path: Union[os.PathLike, str]) -> None:
+
+ def __init__(
+ self, path: Union[os.PathLike, str], create_graph: bool = False
+ ) -> None:
self.path = Path(path)
+ self.create_graph = create_graph
def read(self) -> List[Compound]:
- '''
+ """
:return: list of compounds in the SDF file or empty list, if no compound in file
:raises: SDFileReadingError
- '''
+ """
content = []
- with open(self.path, 'r', encoding='utf-8') as fp:
+ with open(self.path, "r", encoding="utf-8") as fp:
try:
compound = self._read_compound(fp)
@@ -45,20 +52,27 @@ class SDFileReader:
compound = self._read_compound(fp)
except SDFileReadingError as err:
- raise SDFileReadingError(f'Error reading {self.path}:\n'
- f'{str(err)}')
+ raise SDFileReadingError(
+ f"Error reading {self.path}:\n" f"{str(err)}"
+ )
except Exception as err:
- raise SDFileReadingError(f'Error reading {self.path}') from err
+ raise SDFileReadingError(f"Error reading {self.path}") from err
return content
def _read_compound(self, fp: TextIO):
- ''':return: compound data for next compound or None if no more compound'''
- cmpd = SDFileReader.Compound(None, None, None, associated_data={})
+ """:return: compound data for next compound or None if no more compound"""
+ cmpd = SDFileReader.Compound(
+ geometry=None,
+ graph=MolGraph() if self.create_graph else None,
+ description=None,
+ comment=None,
+ associated_data={},
+ )
first_line = fp.readline()
- if first_line == '':
+ if first_line == "":
# EOF reached, otherwise we would at least have "\n"
return None
@@ -71,8 +85,8 @@ class SDFileReader:
version = counts_line[-1]
- if version != 'V2000':
- raise SDFileReadingError('Only V2000 SDF version compatible.')
+ if version != "V2000":
+ raise SDFileReadingError("Only V2000 SDF version compatible.")
n_atoms = int(counts_line[0])
n_bonds = int(counts_line[1])
@@ -88,56 +102,59 @@ class SDFileReader:
cmpd.geometry = Geometry(atom_types=elems, coords=coords)
for i in range(n_bonds):
- line = fp.readline()
- # TODO read bond info
-
+ line = fp.readline().strip().split()
+ if cmpd.graph is not None:
+ cmpd.graph.add_bond(int(line[0]) - 1, int(line[1]) - 1)
+ # ToDo: deal with bond type
+ if cmpd.graph is not None:
+ cmpd.graph._set_atom_stereo_from_geometry(cmpd.geometry)
# skip to end of molfile section
for line in fp:
- if line.strip() == 'M END':
+ if line.strip().startswith("M RAD"):
+ pass
+ # ToDo: deal with Radical
+ elif line.strip() == "M END":
break
# read associated data section
for line in fp:
# block is terminated by "$$$$"
- if line.strip() == '$$$$':
+ if line.strip() == "$$$$":
break
- field_name = line.split('<')[1].split('>')[0]
- content = ''
+ field_name = line.split("<")[1].split(">")[0]
+ content = ""
# content section is terminated by blank line
for line in fp:
- if line == '\n':
+ if line == "\n":
break
content += line
# remove last linebreak of the content
content = content[:-1]
-
+
cmpd.associated_data[field_name] = content
return cmpd
def backup_file(f_path: Path):
- '''makes a copy of file within the same directory and appends .backup to
- the filename. If a .backup file already exists, it will be overridden such
+ """makes a copy of file within the same directory and appends .backup to
+ the filename. If a .backup file already exists, it will be overridden such
that there is always just one backup.
- :param f_path: file to be backed up
- '''
+ :param f_path: file to be backed up
+ """
if f_path.is_file():
f_name = f_path.name
dir_path = f_path.parent
- new_f_path = dir_path / (f_name + '.backup')
+ new_f_path = dir_path / (f_name + ".backup")
shutil.copyfile(f_path, new_f_path)
else:
- logging.debug('File %s does not exist or is not a file. Skipping '
- 'backup...', str(f_path))
-
-
-
-
-
+ logging.debug(
+ "File %s does not exist or is not a file. Skipping " "backup...",
+ str(f_path),
+ )
diff --git a/src/chemtrayzer/jobs/ams.py b/src/chemtrayzer/jobs/ams.py
index 14af3ae8b0bdc36d1397b054b236572652c47778..551f80e40675408f54eeb0f2c8dbb3bb1478877d 100644
--- a/src/chemtrayzer/jobs/ams.py
+++ b/src/chemtrayzer/jobs/ams.py
@@ -1,18 +1,21 @@
'''
This module contains classes to read calculations with AMS.
'''
-from datetime import timedelta
+from __future__ import annotations
import logging
-from dataclasses import dataclass
+from abc import abstractmethod
+from dataclasses import dataclass, field
+from datetime import timedelta
from os import PathLike
from pathlib import Path
-from typing import Any, Literal, Tuple, Union
+from typing import ClassVar, Literal, Optional, Sequence, Tuple, Union
import numpy as np
import scipy.sparse
import scm.plams as plams
+from numpy.typing import ArrayLike
from scm.plams import Molecule, Settings
-from scm.plams.recipes.md.amsmdjob import AMSMDJob as PlamsAMSMDJob
+from scm.plams.interfaces.adfsuite.ams import AMSJob as PlamsAMSJob
from chemtrayzer.core.coords import Geometry
from chemtrayzer.core.graph import MolGraph
@@ -20,16 +23,17 @@ from chemtrayzer.core.lot import (
LevelOfTheory,
MolecularMechanics,
QCMethod,
- SemiEmpiricalMethod,
)
from chemtrayzer.core.md import (
BerendsenPStat,
BerendsenTStat,
BoxType,
+ MDBarostat,
MDIntegrator,
MDJob,
MDJobFactory,
MDMetadata,
+ MDThermostat,
MTKPStat,
NoseHooverTStat,
Trajectory,
@@ -37,63 +41,35 @@ from chemtrayzer.core.md import (
)
from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
from chemtrayzer.core.periodic_table import Element
-from chemtrayzer.engine.jobsystem import Job, JobTemplate, Memory, Program, Version
+from chemtrayzer.engine.jobsystem import (
+ Job,
+ JobTemplate,
+ Memory,
+ Program,
+ Version,
+)
-class AMSTrajectoryParser(TrajectoryParser):
- '''
+class AMSParser:
+ r'''
A parser of AMS \*.rkf files.
:param path: file path to the \*.rkf
:type path: Path
'''
- def __init__(self, path:Path) -> None:
- # KFReader: Python reader for AMS files, without udmpkf, no writing
- self.__kf = plams.KFReader(path)
+ required_section_names: ClassVar[Sequence[str]] = ('General',)
- # KFHistory: Python reader for History section of AMS files
- self.__kfhistory = plams.KFHistory(self.__kf, 'History')
- self.__kfmdhistory = plams.KFHistory(self.__kf, 'MDHistory')
+ def __init__(self, path:Path):
+ # KFReader: Python reader for AMS files, without udmpkf, no writing
+ self.path = Path(path).resolve() # convert in case other PathLike class
+ # is used
+ self._kf = plams.KFReader(str(self.path))
# get data structure from RKF: {section1: [var1,var2,...], section2: ...}
- self.__kf._create_index()
- self.sections = {key: list(self.__kf._sections[key].keys()) for key in self.__kf._sections.keys()}
- self._check_available_sections()
-
- # are there bonds and charges?
- self.has_bonds = 'Bonds.Index(1)' in self.sections['History']
- self.has_charges = 'MDHistory' in self.sections and 'Charges(1)' in self.sections['MDHistory']
- self.has_lattice = 'LatticeVectors' in self.sections['InputMolecule']
-
- # some extra variables
- self.path = path
- self.n_frames = self._n_frames()
- self.atom_numbers = self._atom_numbers()
- self.lattice_vectors = self._get_lattice_vectors()
- self.initial_lattice_vectors = self._get_initial_lattice_vectors()
- self.box_origin = None
-
- # Variables that store information about the termination state
+ self._kf._create_index()
+ self.sections = {key: list(self._kf._sections[key].keys()) for key in self._kf._sections.keys()}
self.termmination_status = self._get_termination_status()
- self.err_msg = None
-
- def _check_available_sections(self):
- '''
- Checks the sections in the RKF and throws an error if something is missing.
- Currently, the required sections are: "General", "History", "InputMolecule", "General.engine", "General.terminationstatus"
- "InputMolecule.AtomicNumbers", "InputMolecule.LatticeVectors", "History.nEntries", "History.Coords(1)".
- '''
- required_section_names = ['General', 'History', 'InputMolecule']
- if any(name not in self.sections for name in required_section_names):
- logging.error(f'This AMS trajectory is missing one of the required data sections: {"/".join(required_section_names)}')
- if ('engine' not in self.sections['General']) \
- or ('termination status' not in self.sections['General']) \
- or ('AtomicNumbers' not in self.sections['InputMolecule']) \
- or ('LatticeVectors' not in self.sections['InputMolecule']) \
- or ('nEntries' not in self.sections['History']) \
- or ('Coords(1)' not in self.sections['History']):
- logging.error('This AMS trajectory is missing one of the required data fields: engine/AtomicNumbers/LatticeVectors/nEntries/Coords(1)')
def ams_engine_lookup(self, ams_engine_string, additional_string_1='', additional_string_2=''):
'''
@@ -129,40 +105,207 @@ class AMSTrajectoryParser(TrajectoryParser):
'''
Reads the termination status from the .rkf file
'''
- return self.__kf.read('General', 'termination status')
+ return self._kf.read('General', 'termination status')
- def _n_frames(self):
+ def _atom_types(self) -> Tuple[Element]:
'''
- Reads the number of frames from the RKF.
+ Returns the elements of the trajectory in order of atom id
- :return: number of frames
- :rtype: int
+ :return: list of elements
+ :rtype: List[Element]
+ '''
+ atnums = self._kf.read('InputMolecule', 'AtomicNumbers')
+ if not isinstance(atnums, list):
+ return tuple(PTOE[atnums],)
+ return tuple([PTOE[nr] for nr in atnums])
+
+ def _get_level_of_theory(self):
+ '''
+ Reads the engine name and possibly the parametrization name from the RKF and translates it into CTY level of theory.
+
+ :return: level of theory
+ :rtype: LevelOfTheory
'''
- return self.__kf.read('History', 'nEntries')
+ ams_engine_string = self._kf.read('General', 'engine')
+ additional_string_1 = additional_string_2 = ''
+ user_input = self._kf.read('General', 'user input')
+ # parse Engine section of AMS input
+ inside_block = False
+ for line in user_input.splitlines():
+ if line.startswith('Engine'):
+ inside_block = True
+ continue
+
+ if inside_block and line.startswith('EndEngine'):
+ inside_block = False
+ break
+
+ if inside_block:
+ if 'Model' in line:
+ additional_string_1 = line.split()[1]
+ if 'ForceField' in line:
+ additional_string_1 = line.split()[1]
+ if 'ResourcesDir' in line:
+ additional_string_2 = line.split()[1]
+
+ pes = self.ams_engine_lookup(ams_engine_string, additional_string_1, additional_string_2)
+ return LevelOfTheory(method=pes)
+
+ def get_engine_filepath(self) -> Path:
+ """
+ Returns the path to the engine output file from the RKF file
+
+ :return: path to the engine output file
+ :rtype: Path
+ """
+ return self.path.parent / self._kf.read('EngineResults', 'Files(1)')
+
+ def get_coords(self) -> np.array:
+ """
+ Reads the last coordinates from the engine file
+
+ :return: Coordinates
+ :rtype: np.array
+ """
+ return np.reshape(np.array(self._kf.read('Molecule', 'Coords')), (-1, 3))
+
+ def get_energy(self) -> float:
+ """
+ Reads the last energy from the engine file
+
+ :return: Energy
+ :rtype: float
+ """
+ return self._kf.read('AMSResults', 'Energy')
+
+ def get_forces(self) -> np.array:
+ """
+ Reads the last gradients from the engine file
+
+ :return: Forces
+ :rtype: np.array
+ """
+ forces = self._kf.read('AMSResults', 'Gradients')
+ return np.reshape(np.array(forces), (-1, 3))
+
+ def get_hessian(self) -> np.array:
+ """
+ Reads the last hessian from the engine file
+
+ :return: Hessian
+ :rtype: np.array
+ """
+
+ hessian = self._kf.read('AMSResults', 'Hessian')
+ size = int(np.sqrt(len(hessian)))
+ return np.reshape(np.array(hessian), (size, size))
- def _atom_numbers(self):
+ def get_frequencies(self) -> Tuple[float]:
+ """
+ Reads the vibrational frequencies from the engine file
+
+ :return: Frequencies
+ :rtype: Tuple[float]
+ """
+ return tuple(self._kf.read('Vibrations', 'Frequencies[cm-1]'))
+
+ def get_n_entries(self) -> int:
+ """
+ Reads the number of entries from the engine file
+
+ :return: Number of entries
+ :rtype: int
+ """
+ return self._kf.read('History', 'nEntries')
+
+ def _get_initial_lattice_vectors_and_pbc(self) -> Tuple[ArrayLike, Tuple[bool, bool, bool]]:
'''
- Reads the atom types from the RKF.
+ Reads the first lattice vectors from the RKF.
- :return: list of atomic numbers
- :rtype: List[int]
+ :return: lattice vectors
+ :rtype: numpy ndarray, shape (3,3) or (3)
'''
- atnums = self.__kf.read('InputMolecule', 'AtomicNumbers')
- if isinstance(atnums, list):
- return atnums
+ try:
+ pbc = {3: (True, True, True),
+ 2: (True, True, False),
+ 1: (True, False, False),
+ 0: (False, False, False)}[self._kf.read('InputMolecule', 'nLatticeVectors')]
+
+ lattice_vectors_tuple = self._kf.read('InputMolecule', 'LatticeVectors')
+
+ except KeyError:
+ lattice_vectors = None #(None, None, None)
+ pbc = (False, False, False)
+
else:
- return [atnums] # in case of 1 atom
+ if pbc == (True, True, True):
+ lattice_vectors = np.array(lattice_vectors_tuple).reshape(3, 3) * 0.529177210903
- def _atom_types(self) -> Tuple[Element]:
+ elif pbc == (False, True, True):
+ lattice_vectors = np.array(lattice_vectors_tuple).reshape(2, 3) * 0.529177210903
+
+ elif pbc == (False, False, True):
+ lattice_vectors = np.array(lattice_vectors_tuple).reshape(1, 3) * 0.529177210903
+
+ finally:
+ return lattice_vectors, pbc
+
+
+class AMSTrajectoryParser(AMSParser, TrajectoryParser):
+ r'''
+ A parser of AMS \*.rkf files.
+
+ :param path: file path to the \*.rkf
+ :type path: Path
+ '''
+
+ required_section_names: ClassVar[Sequence[str]] = ('General', 'History', 'InputMolecule')
+
+ def __init__(self, path:Path) -> None:
+ super().__init__(path)
+ # KFHistory: Python reader for History section of AMS files
+ self._kfhistory = plams.KFHistory(self._kf, 'History')
+ self._kfmdhistory = plams.KFHistory(self._kf, 'MDHistory')
+
+ self._check_available_sections()
+
+ # are there bonds and charges?
+ self.has_bonds = 'Bonds.Index(1)' in self.sections['History']
+ self.has_charges = 'MDHistory' in self.sections and 'Charges(1)' in self.sections['MDHistory']
+ self.has_lattice = 'LatticeVectors' in self.sections['InputMolecule']
+
+ # some extra variables
+ self.n_frames = self._n_frames()
+ self.atom_types = self._atom_types()
+
+ def _check_available_sections(self) -> None:
+ '''
+ Checks the sections in the RKF and throws an error if something is missing.
+ Currently, the required sections are: "General", "History", "InputMolecule", "General.engine", "General.terminationstatus"
+ "InputMolecule.AtomicNumbers", "InputMolecule.LatticeVectors", "History.nEntries", "History.Coords(1)".
'''
- Returns the elements of the trajectory in order of atom id
- :return: list of elements
- :rtype: List[Element]
+ if any(name not in self.sections for name in self.required_section_names):
+ logging.error(f'This AMS trajectory is missing one of the required data sections: {"/".join(self.required_section_names)}')
+
+ if ('engine' not in self.sections['General']) \
+ or ('termination status' not in self.sections['General']) \
+ or ('AtomicNumbers' not in self.sections['InputMolecule']) \
+ or ('LatticeVectors' not in self.sections['InputMolecule']) \
+ or ('nEntries' not in self.sections['History']) \
+ or ('Coords(1)' not in self.sections['History']):
+ logging.error('This AMS trajectory is missing one of the required data fields: engine/AtomicNumbers/LatticeVectors/nEntries/Coords(1)')
+
+ def _n_frames(self) -> int:
+ '''
+ Reads the number of frames from the RKF.
+
+ :return: number of frames
+ :rtype: int
'''
- return tuple([PTOE[nr] for nr in self._atom_numbers()])
+ return self._kf.read('History', 'nEntries')
- def _get_xyz_from_frame(self, frame=0, atomids=None):
+ def _get_xyz_from_frame(self, frame=0, atomids=None) -> np.ndarray:
'''
Extracts the coordinates from a specified frame number. If atomids is given, only those coordinates are returned.
@@ -175,13 +318,13 @@ class AMSTrajectoryParser(TrajectoryParser):
'''
if frame >= self._n_frames():
frame = self._n_frames() - 1
- xyz_frame = self.__kf.read('History', 'Coords({})'.format(frame + 1))
+ xyz_frame = self._kf.read('History', 'Coords({})'.format(frame + 1))
if atomids is None:
# atom ids not given
return plams.Units.convert(xyz_frame, 'Bohr', 'Angstrom')
return plams.Units.convert([xyz_frame[3 * (atomid - 1) + i] for atomid in atomids for i in [0, 1, 2]], 'Bohr', 'Angstrom')
- def _get_coordinate_array(self, n_steps: int):
+ def _get_coordinate_array(self, n_steps: int) -> np.ndarray:
'''
Reads the coordinates from the RKF.
@@ -190,9 +333,9 @@ class AMSTrajectoryParser(TrajectoryParser):
:return: Array of floats: n_steps x N_atoms x 3
:rtype: Array
'''
- # quick and dirty way to read n_steps many coordinates from self.__kfhistory
- c = np.zeros((n_steps, len(self.atom_numbers), 3), dtype=np.float64)
- for i, frame in enumerate(self.__kfhistory.iter('Coords')):
+ # quick and dirty way to read n_steps many coordinates from self._kfhistory
+ c = np.zeros((n_steps, len(self.atom_types), 3), dtype=np.float64)
+ for i, frame in enumerate(self._kfhistory.iter('Coords')):
c[i] = np.reshape(frame, (-1, 3))
if i == n_steps - 1:
@@ -203,7 +346,7 @@ class AMSTrajectoryParser(TrajectoryParser):
return c
- def _get_integration_time(self):
+ def _get_integration_time(self) -> float:
'''
Reads the integration time step from the RKF. It is assumed that the integration step is constant throughout the trajectory.
RKFs don't store the time step directly, because it can be variable. Returns the AMS default time step of 0.25 fs in case of missing information.
@@ -213,9 +356,9 @@ class AMSTrajectoryParser(TrajectoryParser):
'''
dt = 0.
if 'MDHistory' in self.sections:
- data_block_size = self.__kf.read('MDHistory', 'blockSize')
- steps = self.__kf.read('MDHistory', 'Step(1)')
- times = self.__kf.read('MDHistory', 'Time(1)')
+ data_block_size = self._kf.read('MDHistory', 'blockSize')
+ steps = self._kf.read('MDHistory', 'Step(1)')
+ times = self._kf.read('MDHistory', 'Time(1)')
# check first 5 entries. time steps might vary in geometry optimizations with AMS
dts = [(times[i + 1] - times[i]) / (steps[i + 1] - steps[i]) for i in range(min(data_block_size - 1, 5))]
dt = dts[0]
@@ -223,10 +366,10 @@ class AMSTrajectoryParser(TrajectoryParser):
logging.warning(f'Time steps and MD steps have a varying ratio: {"/".join(map(str, dts))}... . The integration time step is not constant. Set to {dt} fs')
elif 'MDResults' in self.sections:
# look in MD section
- start_step = self.__kf.read('MDResults', 'StartStep')
- end_step = self.__kf.read('MDResults', 'EndStep')
- start_time = self.__kf.read('MDResults', 'StartTime[fs]')
- end_time = self.__kf.read('MDResults', 'EndTime[fs]')
+ start_step = self._kf.read('MDResults', 'StartStep')
+ end_step = self._kf.read('MDResults', 'EndStep')
+ start_time = self._kf.read('MDResults', 'StartTime[fs]')
+ end_time = self._kf.read('MDResults', 'EndTime[fs]')
dt = (end_time - start_time) / (end_step - start_step)
if dt == 0.:
# AMS default
@@ -242,63 +385,67 @@ class AMSTrajectoryParser(TrajectoryParser):
:rtype: int
'''
# assuming constant sampling frequency
- return self.__kf.read('History', 'Step(2)') - self.__kf.read('History', 'Step(1)')
-
- def _get_lattice_vectors(self):
- '''
- Reads the lattice vectors from the RKF.
-
- :return: lattice vectors
- :rtype: numpy ndarray, shape (-1,3,3)
- '''
- if not self.has_lattice:
- return None
- lattice_vectors = self.__kfhistory.read_all('LatticeVectors')
- # check first frame
- # cubic_box = all(lattice_vectors[0][i] == 0.0 for i in [1, 2, 3, 5, 6, 7])
- return np.array(lattice_vectors).reshape(-1,3,3) * 0.529177210903
-
- def _get_initial_lattice_vectors(self):
- '''
- Reads the first lattice vectors from the RKF.
-
- :return: lattice vectors
- :rtype: numpy ndarray, shape (3,3) or (3)
- '''
- if not self.has_lattice:
- return None
- initial_lattice_vectors = self.__kf.read('InputMolecule', 'LatticeVectors')
- cubic_box = all(initial_lattice_vectors[i] == 0.0 for i in [1, 2, 3, 5, 6, 7])
- if cubic_box:
- return np.array(initial_lattice_vectors[::4]) * 0.529177210903
- else:
- return np.array(initial_lattice_vectors).reshape(3, 3) * 0.529177210903
-
- def _get_box_origin(self):
- '''
- Returns negative half of the lattice vectors, assuming this to be the origin of the simulation box (so that [0,0,0] is exactly centered in the box).
- RKFs don't store these values at all.
-
- :return: 3-tuple within the simulation space, such that the simulation box orgiginates there and all coordinates _should be_ inside.
- :rtype: same as lattice_vectors
- '''
- if not self.has_lattice:
- return np.array([0, 0, 0])
- # should always be negative half of the box size
- return self.initial_lattice_vectors * -0.5
-
- def _get_pbc(self):
- if not self.has_lattice:
- return False, False, False
- else:
- initial_lattice_vectors = self.__kf.read('InputMolecule', 'LatticeVectors')
- if len(initial_lattice_vectors) == 3:
- return True, False, False
- if len(initial_lattice_vectors) == 6:
- return True, True, False
- return True, True, True
-
- def _get_temperature(self):
+ return self._kf.read('History', 'Step(2)') - self._kf.read('History', 'Step(1)')
+
+ def _read_thermostat_and_temperature(self) -> Tuple[None|MDThermostat, None|float]:
+ thermostat = None
+ chain_length = None
+ user_input = [s.strip() for s in self._kf.read('General', 'user input').split("\n")]
+
+ try:
+ thermostat_index = user_input.index('Thermostat')
+
+ for line in user_input[thermostat_index:]:
+ if line.lower() == 'end':
+ break
+ if 'temperature' in line.lower():
+ temperature = float(line.split()[1])
+ if 'tau' in line.lower():
+ tau = float(line.split()[1])
+ if 'type' in line.lower():
+ thermostat_type = line.split()[1].lower()
+ if 'chainlength' in line.lower():
+ chain_length = int(line.split()[1])
+
+ if thermostat_type is not None and temperature is not None:
+ thermostat_dict = { 'berendsen': BerendsenTStat, 'nhc': NoseHooverTStat}
+ if chain_length is None:
+ thermostat = thermostat_dict[thermostat_type](tau=tau)
+ else:
+ thermostat = thermostat_dict[thermostat_type](tau=tau, chain_length=chain_length)
+
+ except ValueError:
+ temperature = None
+ finally:
+ return thermostat, temperature
+
+ def _read_barostat_and_pressure(self) -> Tuple[None|MDBarostat, None|float]:
+ barostat = None
+ user_input = [s.strip() for s in self._kf.read('General', 'user input').split("\n")]
+ try:
+ barostat_index = user_input.index('Barostat')
+
+ for line in user_input[barostat_index:]:
+ if line.lower() == 'end':
+ break
+ if 'pressure' in line.lower():
+ pressure = float(line.split()[1])
+ elif 'tau' in line.lower():
+ tau = float(line.split()[1])
+ elif 'type' in line.lower():
+ barostat_type = line.split()[1].lower()
+
+ if barostat_type is not None and pressure is not None:
+ barostat = { 'berendsen': BerendsenPStat, 'mtk': MTKPStat}[barostat_type](tau=tau)
+ else:
+ raise TypeError(barostat_type, pressure)
+
+ except ValueError:
+ pressure = None
+ finally:
+ return barostat, pressure
+
+ def _get_average_temperature(self):
'''
Reads the average temperature from the RKF. Issues a warning if the standard deviation of temperature is greater than expected for an NVT ensemble (stdev > <T>/sqrt(N)).
@@ -307,53 +454,14 @@ class AMSTrajectoryParser(TrajectoryParser):
'''
avg_temp = 0
if 'MDResults' in self.sections:
- avg_temp = self.__kf.read('MDResults', 'MeanTemperature')
- dev_temp = self.__kf.read('MDResults', 'StdDevTemperature')
- if dev_temp > avg_temp / len(self.atom_numbers) ** 0.5:
- logging.info(f'The standard deviation of temperature in this trajectory is bigger than expected for a NVT ensemble ({dev_temp}>{avg_temp}/sqrt({len(self.atom_numbers)})).')
+ avg_temp = self._kf.read('MDResults', 'MeanTemperature')
+ dev_temp = self._kf.read('MDResults', 'StdDevTemperature')
+ if dev_temp > avg_temp / len(self.atom_types) ** 0.5:
+ logging.info(f'The standard deviation of temperature in this trajectory is bigger than expected for a NVT ensemble ({dev_temp}>{avg_temp}/sqrt({len(self.atom_types)})).')
else:
logging.warning('The temperature was not found.')
return avg_temp
- def _get_level_of_theory(self):
- '''
- Reads the engine name and possibly the parametrization name from the RKF and translates it into CTY level of theory.
-
- :return: level of theory
- :rtype: LevelOfTheory
- '''
- ams_engine_string = self.__kf.read('General', 'engine')
- additional_string_1 = additional_string_2 = ''
- user_input = self.__kf.read('General', 'user input')
- # parse Engine section of AMS input
- inside_block = False
- for line in user_input.splitlines():
- if line.startswith('Engine'):
- inside_block = True
- continue
-
- if inside_block and line.startswith('EndEngine'):
- inside_block = False
- break
-
- if inside_block:
- if 'Model' in line:
- additional_string_1 = line.split()[1]
- if 'ForceField' in line:
- additional_string_1 = line.split()[1]
- if 'ResourcesDir' in line:
- additional_string_2 = line.split()[1]
-
- pes = self.ams_engine_lookup(ams_engine_string, additional_string_1, additional_string_2)
- return LevelOfTheory(method=pes)
-
- def _get_integration_method(self):
- '''
- Integration method in AMS is always Verlet.
- :return: the integration method
- '''
- return MDIntegrator.VELOCITY_VERLET
-
def _read_metadata(self):
'''
level_of_theory: LevelOfTheory
@@ -374,17 +482,40 @@ class AMSTrajectoryParser(TrajectoryParser):
velocities_in_file: bool = True
seed: int = None
'''
+ thermostat, temperature = self._read_thermostat_and_temperature()
+ barostat, pressure = self._read_barostat_and_pressure()
+ initial_lattice_vectors, pbc = self._get_initial_lattice_vectors_and_pbc()
+
+ if (shape := np.shape(initial_lattice_vectors)) == (2, 3):
+ x = np.cross(initial_lattice_vectors[0], initial_lattice_vectors[1])
+ x /= np.linalg.norm(x)
+ lattice_vectors = np.stack([x, initial_lattice_vectors[0], initial_lattice_vectors[1]])
+
+ elif shape == (1, 3):
+ x = np.random.randn(3)
+ x -= x.dot(initial_lattice_vectors[0]) * initial_lattice_vectors[0]
+ x /= np.linalg.norm(x)
+ y = np.cross(initial_lattice_vectors[0], x)
+ y /= np.linalg.norm(y)
+ lattice_vectors = np.stack([x, y, initial_lattice_vectors[0]])
+
+ else:
+ lattice_vectors = initial_lattice_vectors
+
metadata = MDMetadata(
level_of_theory=self._get_level_of_theory(),
number_of_steps=self.n_frames,
timestep=self._get_integration_time(),
- integration_method=self._get_integration_method(),
+ integration_method=MDIntegrator.VELOCITY_VERLET, # AMS always uses Velocity_Verlet
sampling_frequency=self._get_sampling_frequency(),
- box_vectors=self._get_initial_lattice_vectors(),
- box_origin=self._get_box_origin(),
- periodic_boundary_conditions=self._get_pbc(),
- # box_type default ortho
- temperature=self._get_temperature(),
+ box_vectors=lattice_vectors,
+ periodic_boundary_conditions=pbc,
+ #box_origin=self.initial_lattice_vectors * -0.5,
+ box_type=BoxType.from_box_vectors(lattice_vectors),
+ pressure=pressure,
+ barostat=barostat,
+ thermostat=thermostat,
+ temperature=temperature,
path=self.path
)
return metadata
@@ -402,7 +533,7 @@ class AMSTrajectoryParser(TrajectoryParser):
:return: NxN numpy array, where a_ij = BO for bonds between atoms i and j. N = number of atoms, BO = bond order.
:rtype: list[scipy.sparse.csr_matrix]
'''
- conn_mat = np.zeros((len(self.atom_numbers), len(self.atom_numbers)), dtype=float)
+ conn_mat = np.zeros((len(self.atom_types), len(self.atom_types)), dtype=float)
# atom ids start at 1
# bond partner ids are always greater -> triangular matrix
for i in range(len(bond_index) - 1):
@@ -414,17 +545,31 @@ class AMSTrajectoryParser(TrajectoryParser):
'''
Reads the bond information from the RKF. Returns a 3D array of connectivities, where frames is the first dimension, and atom ids are the remaining ones.
- :return: 3D array of connectivities.
+ :return: list of lower triangular matrices of connectivities per frame.
:rtype: scipy sparse csr matrix
'''
- # create a python list of numpy arrays
- ams_kf_bond_section_names = ['Bonds.Index', 'Bonds.Atoms', 'Bonds.Orders']
+ # create a python list of scipy sparse arrays
connectivities = []
+ n = len(self.atom_types)
+ logging.info('Reading bond information from AMS trajectory...')
for frame_nr in range(1, n_steps + 1):
- ams_kf_bond_data = []
- for name in ams_kf_bond_section_names:
- ams_kf_bond_data.append(self.__kf.read('History', "{}({})".format(name, frame_nr)))
- connectivities.append(self._rkf_bonds_to_connectivity_matrix(ams_kf_bond_data[0], ams_kf_bond_data[1], ams_kf_bond_data[2]))
+ # bonds_atoms[bonds_index[i]-1:bonds_indsx[i+1]-1] contains the
+ # one-based atom ids of atoms bonded to atom i, and
+ # bonds_atoms[bonds_index[i]-1:bonds_indsx[i+1]-1] contains the
+ # respective bonds orders.
+ bonds_index = self._kf.read('History', f"Bonds.Index({frame_nr})")
+ bonds_atoms = self._kf.read('History', f"Bonds.Atoms({frame_nr})")
+ bonds_orders = self._kf.read('History', f"Bonds.Orders({frame_nr})")
+
+ # the above arrays are essentially a lower triangular matrix of
+ # bond orders in CSR format
+ conn_arr = scipy.sparse.csr_array(
+ (bonds_orders,
+ np.array(bonds_atoms)-1, # one-based atom ids
+ np.array(bonds_index)-1),
+ shape=(n,n), dtype=float)
+
+ connectivities.append(conn_arr)
return connectivities
@@ -440,8 +585,8 @@ class AMSTrajectoryParser(TrajectoryParser):
graphs = []
for i in range(n_steps):
graphs.append(MolGraph.from_atom_types_and_bond_order_matrix(
- self.atom_numbers,
- connectivity[i].A,
+ self.atom_types,
+ connectivity[i],
threshold=0.01,
include_bond_order=True))
return graphs
@@ -455,13 +600,12 @@ class AMSTrajectoryParser(TrajectoryParser):
'''
# [[frame1: c1,c2,c3,c4,...], [frame2 ...]]
- charges_list = np.zeros((n_steps, len(self.atom_numbers)), dtype=np.float64)
- for i, charges in enumerate(self.__kfmdhistory.iter('Charges')):
+ charges_list = np.zeros((n_steps, len(self.atom_types)), dtype=np.float64)
+ for i, charges in enumerate(self._kfmdhistory.iter('Charges')):
charges_list[i] = charges
if i == n_steps - 1:
break
-
return charges_list
def parse(self, n_steps: int = -1) -> Trajectory:
@@ -489,58 +633,108 @@ class AMSTrajectoryParser(TrajectoryParser):
return traj
+
class AMS(Program):
- '''AMS molecular dynamics program'''
- def __init__(self, amshome:Path, scmlicense:Path, version: Version = None) -> None:
+ '''AMS molecular dynamics program. Should store all necessary information regarding the AMS software,
+ that isnt affected by specific jobs'''
+ def __init__(self, amshome:Path, scmlicense:Path, version: Version = None,
+ scm_opengl_software:Literal["0", "1"] = "1") -> None:
super().__init__(executable="", version=version)
self.amshome = amshome
self.scmlicense = scmlicense
+ self.scm_opengl_software = scm_opengl_software
+
class AMSJob(Job):
'''Base class for all AMS job objects'''
- def __init__(self, ams: AMS, initial_geometry:Geometry, task:str, pre_runscript:str="#!/bin/sh", **kwargs) -> None:
- super().__init__(ams= ams, **kwargs)
+ ams_settings: Settings
+
+ _CMD_TMPL = '''
+export AMSHOME=${amshome}
+export AMSBIN=$AMSHOME/bin
+export AMSRESOURCES=$AMSHOME/atomicdata
+export SCM_OPENGL_SOFTWARE=${scm_opengl_software}
+export SCMLICENSE=${scmlicense}
+export NSCM=${n_cpus}
- #for template
- self.ams = ams
- self.amshome = ams.amshome
- self.scmlicense = ams.scmlicense
+AMS_JOBNAME="ams" AMS_RESULTSDIR=. $AMSBIN/ams <"ams.in"'''
- self.initial_geometry = initial_geometry
+ _INPUT_TMPLS = {'ams.in': ''}
- self.AMS_settings = Settings()
- self.AMS_settings.runscript.shebang = pre_runscript
- self.AMS_settings.runscript.pre = f"export NSCM={self.n_cpus}"
+ def __init__(self, program: AMS, *,
+ lot: Optional[LevelOfTheory] = None,
+ reaxff_path: Optional[Path] = None,
+ forcefield: Optional[str] = None,
+ extra_settings:Optional[Settings]=None,
+ **kwargs) -> None:
- self.task=task
- self.AMS_settings.input.ams.Task = self.task
+ super().__init__(**kwargs)
-@dataclass
+ self.ams_settings = extra_settings if extra_settings is not None else Settings()
+ # set up the paths pointing to the corresponding ams installation and license file
+ self.program = program
+ self.amshome = program.amshome
+ self.scmlicense = program.scmlicense
+ self.scm_opengl_software = program.scm_opengl_software
+ self._template: JobTemplate = JobTemplate(self, self._CMD_TMPL, self._INPUT_TMPLS)
+ # Set up the bash settings for the AMS job
+ self.lot = lot
+
+ if self.lot is not None:
+
+ # if the method specified in metadata is ReaxFF, create a job with ReaxFF settings
+ if self.lot.method == MolecularMechanics.REAX_FF:
+ if forcefield is None or reaxff_path is None:
+ raise ValueError("Forcefield and path must be provided for ReaxFF calculations")
+ else:
+ self.ams_settings.input.ReaxFF.ForceField = (reaxff_path / forcefield).name
+
+ elif self.lot.method == QCMethod.GFN_xTB:
+ self.ams_settings.input.DFTB.Model='GFN1-xTB'
+
+ else:
+ raise NotImplementedError(f"{self.lot} is not supported by {self.__class__}")
+
+ def gen_input(self, path:Union[str, PathLike]):
+
+ _path = Path(path)
+ plamsjob: PlamsAMSJob = PlamsAMSJob(molecule=getattr(self, "plams_mol", None), settings=self.ams_settings, name="ams")
+
+ inputscript = plamsjob.get_input()
+
+ self._INPUT_TMPLS['ams.in'] = inputscript
+ if getattr(self, "_template", None) is None:
+ raise ValueError("Template not set")
+
+ self._template.gen_input(_path)
+
+ @property
+ def command(self):
+ return self._template.command
+
+ @abstractmethod
+ def parse_result(self, path: Path): ...
+
+
+
+@dataclass(kw_only=True)
class AMSMDSettings():
"""
Settings to be passed to the AMS_MD_Job. Supports all currently implemented settings for the
- Molecular dynamics Job API in AMS molecular dynamics software.
+ Molecular dynamics Job API in AMS molecular dynamics software, that are not covered by the MDMetadata class.
Check the PLAMS documentation for more information on available settings and functionality at
https://www.scm.com/doc/plams/examples/MDJobs.html?highlight=plams
- To implement settings that are currently not supported by this class, use the additional_settings parameter
+ To implement settings that are currently not supported by this class, use the user_settings parameter
in the AMS_MD_Job class to pass a dictionary with the settings to the AMS directly.
-
-
:param velocities: If float, it is taken as the temperature. If AMSJob or str, the velocities are taken
from the EndVelocities section of the corresponding ams.rkf file. If 2-tuple,
the first item must be a path to an ams.rkf, and the second item an integer
specifying the frame number - the velocities are then read from History%Velocities(framenumber).
Defaults to None.
:type velocities: float or AMSJob or str (path/to/ams.rkf) or 2-tuple (path/to/ams.rkf, frame-number), optional
- :param timestep: Time step for the simulation.
- :type timestep: float
- :param samplingfreq: Sampling frequency
- :type samplingfreq: int
- :param nsteps: Number of simulation steps.
- :type nsteps: int
Trajectory options:
@@ -558,26 +752,6 @@ class AMSMDSettings():
:param writecharges: Whether to write charges to ams.rkf. Defaults to None.
:type writecharges: bool, optional
- Thermostat (NVT, NPT) options:
-
- :param thermostat: ‘Berendsen’ or ‘NHC’. Defaults to None.
- :type thermostat: str, optional
- :param tau: Thermostat time constant (fs). Defaults to None.
- :type tau: float, optional
- :param temperature: Temperature (K). If a tuple/list of floats, the Thermostat.Duration option will be set to
- evenly divided intervals. Defaults to None.
- :type temperature: loat or tuple of floats, optional
- :param thermostat_region: Region for thermostat. Defaults to None.
- :type thermostat_region: str, optional
-
- Barostat (NPT) options:
-
- :param barostat: 'Berendsen’ or ‘MTK’. Defaults to None.
- :type barostat: str, optional
- :param barostat_tau: Barostat time constant (fs). Defaults to None.
- :type barostat_tau: float, optional
- :param pressure: Barostat pressure (pascal). Defaults to None.
- :type pressure: float, optional
:param equal: ‘XYZ’ etc. Defaults to None.
:type equal: str, optional
:param scale: ‘XYZ’ etc. Defaults to None.
@@ -586,62 +760,26 @@ class AMSMDSettings():
:type constantvolume: bool, optional
Other options:
-
:param calcpressure: Whether to calculate pressure. Defaults to None.
:type calcpressure: bool, optional
- :param binlog_time: Whether to log the time at every timestep in the BinLog section on ams.rkf. Defaults to None.
- :type binlog_time: bool, optional
- :param binlog_pressuretensor: Whether to log the pressure tensor at every timestep in the BinLog section on ams.rkf.
- Defaults to None.
- :type binlog_pressuretensor: bool, optional
-
- :param _enforce_thermostat: Whether to enforce thermostat. Defaults to False.
- :type _enforce_thermostat: bool, optional
- :param _enforce_barostat: Whether to enforce barostat. Defaults to False.
- :type _enforce_barostat: bool, optional
-
- cty3 options:
-
- :param box_vectors: Box vectors (Angstrom). Defaults to None.
- :type box_vectors: np.ndarray, optional
- :param box_origin: Box origin (Angstrom). Defaults to (0.0, 0.0, 0.0).
- :type box_origin: tuple, optional
- :param box_type: Box type. Defaults to BoxType.ORTHOGONAL.
- :type box_type: BoxType, optional
- :param periodic_boundary_conditions: Periodic boundary conditions. Defaults to False.
- :type periodic_boundary_conditions: bool, optional
- """
+ :param user_settings: A dictionary with additional user settings that need to be added to the AMS_MD_Settings object.
+ Used to implement settings or that are not supported by plams by default. Check beforehand if the
+ setting you want to specify isn't already implemented in the AMS_MD_Settings class
+ :type user_settings: dict, optional
- nsteps:int
- timestep:float
- samplingfreq:int
- box_vectors:np.ndarray
- box_origin:tuple
- box_type:BoxType
- periodic_boundary_conditions:bool
-
- temperature:Union[float, tuple] = None
- thermostat:Literal['Berendsen', 'NHC'] = None
- pressure:float = None
- barostat:Literal['Berendsen', 'MTK'] = None
- velocities:Union[float, str, Tuple[str,int]] = None
- checkpointfrequency:int = None
- writevelocities:bool = None
- writebonds:bool = None
- writemolecules:bool = None
- writecharges:bool = None
- writeenginegradients:bool = None
- calcpressure:bool = None
- tau:float = None
- thermostat_region:str = None
- barostat_tau:float = None
- scale:str = None
- equal:str = None
- constantvolume:bool = None
- binlog_time:bool = None
- binlog_pressuretensor:bool = None
- _enforce_thermostat:bool = False
- _enforce_barostat:bool = False
+ """
+ checkpointfrequency:int = 1000000
+ writevelocities:bool = True
+ writebonds:bool = True
+ writemolecules:bool = True
+ writecharges:bool = True
+ writeenginegradients:bool = False
+ calcpressure:bool = False
+ scale:str = "XYZ"
+ equal:str = "all"
+ constantvolume:bool = False
+
+ _user_settings: dict = field(default_factory=dict)
def __getitem__(self, key):
return getattr(self, key)
@@ -649,71 +787,35 @@ class AMSMDSettings():
def __setitem__(self, key, value):
setattr(self, key, value)
- @classmethod
- def from_md_metadata(cls, metadata: MDMetadata) -> 'AMSMDSettings':
- '''Using this function the user can create or update an existing
- AMS_MD_Settings object with a MDMetadata object'''
-
- # set thermostat
- if type(metadata.thermostat) == BerendsenTStat:
- thermostat = 'Berendsen'
- thermostat_tau = metadata.thermostat.tau
- elif type(metadata.thermostat) == NoseHooverTStat:
- thermostat = 'NHC'
- thermostat_tau = metadata.thermostat.tau
- else:
- thermostat = None
- thermostat_tau = None
-
- # set the barostat
- if type(metadata.barostat) == BerendsenPStat:
- barostat = 'Berendsen'
- barostat_tau = metadata.barostat.tau
- elif type(metadata.barostat) == MTKPStat:
- barostat = 'MTK'
- barostat_tau = metadata.barostat.tau
- else:
- barostat = None
- barostat_tau = None
-
-
- return AMSMDSettings(nsteps=metadata.number_of_steps,
- timestep=metadata.timestep,
- samplingfreq=metadata.sampling_frequency,
+ def update_with_dict(self, settings:dict) -> None:
+ '''this function is used to update the AMS_MD_Settings object with a dictionary. You can only add or update
+ existing settings that are supported by plams. For paramaters that are not supported by plams use the
+ add_user_setting method
- temperature=metadata.temperature,
- thermostat=thermostat,
- tau=thermostat_tau,
+ :param settings: A dictionary with the settings that need to be added to the AMS_MD_Settings object'''
- pressure=metadata.pressure,
- barostat=barostat,
- barostat_tau=barostat_tau,
+ for key, value in settings.items():
+ if key in self.__dict__:
+ self[key] = value
+ else:
+ raise KeyError(f"{key} is not a valid parameter for AMS_MD_Settings")
- box_vectors=metadata.box_vectors,
- box_origin=metadata.box_origin,
- box_type=metadata.box_type,
- periodic_boundary_conditions=metadata.periodic_boundary_conditions)
+ def update_user_setting(self, user_settings:dict) -> None:
+ '''Using this function the user can add additional user settings to the AMS input file, that are not supported by
+ plams by default. However, use this method with caution as correct syntax and structure is required for the ams input file.
+ Check beforehand if the setting you want to specify isn't already implemented in the AMS_MD_Settings class
-class AMSMDJob(AMSJob, MDJob):
- '''
- Job for the AMS molecular dynamics software for simulations using a
- ReaxFF force field.
- '''
+ :param user_settings: A dictionary with the user settings that need to be added to the AMS_MD_Settings object'''
+ self._user_settings.update(user_settings)
- _CMD_TMPL = '''
-export AMSHOME=${amshome}
-export AMSBIN=$AMSHOME/bin
-export AMSRESOURCES=$AMSHOME/atomicdata
-export SCM_OPENGL_SOFTWARE=1
-export SCMLICENSE=${scmlicense}
+ def get_user_setting(self) -> dict:
+ '''Using this function the user can get the user settings that have been added to the
+ AMS_MD_Settings object'''
-bash ams.run'''
+ return self._user_settings
- _INPUT_TMPLS = {
- 'ams.in': '''''',
- 'ams.run': '''''',
- }
+class AMSMDJob(AMSJob, MDJob):
@dataclass
class Result(MDJob.Result):
@@ -723,127 +825,108 @@ bash ams.run'''
def parse(self, n_steps: int = -1) -> Trajectory:
return self._trajectory_parser.parse(n_steps = n_steps)
+ def __init__(self, *, program: AMS,
+ initial_geometry: Geometry,
+ metadata: MDMetadata,
+ ams_md_settings: Optional[AMSMDSettings] = None,
+ plumed_input: Optional[str] = None,
+ **kwargs,) -> None:
- def __init__(self, *, ams: AMS, initial_geometry,
- ams_md_settings:AMSMDSettings,
- additional_settings:dict, level_of_theory, **kwargs,) -> None:
-
- super().__init__(ams=ams, task='MolecularDynamics', initial_geometry=initial_geometry, **kwargs)
+ super().__init__(program=program,
+ lot=metadata.level_of_theory,
+ **kwargs)
- self.level_of_theory = level_of_theory
+ if self.lot is None:
+ raise ValueError(f"Level of theory must be provided for {self.__class__}")
- # By using self.AMS_settings the user can add additional settings to the AMS job that are not implemented in the
- # PlamsAMSMDJob recipe yet.
- self.AMS_settings.update(additional_settings)
- self.ams_md_settings = ams_md_settings
+ if metadata.integration_method is not MDIntegrator.VELOCITY_VERLET \
+ and metadata.integration_method is not None:
+ raise ValueError(f"Only Velocity Verlet integrator is supported by {self.__class__}")
- self.lattice_vectors = None
- if self.ams_md_settings.box_type is BoxType.ORTHOGONAL:
- if self.ams_md_settings.box_vectors is not None:
- self.lattice_vectors = np.diag(self.ams_md_settings.box_vectors)
+ self.ams_settings.input.ams.Task = 'MolecularDynamics'
+ self.initial_geometry = initial_geometry
+ self.ams_md_settings = ams_md_settings if ams_md_settings is not None else AMSMDSettings()
+ self.metadata = metadata if metadata is not None else MDMetadata()
+ self.plumed_input = plumed_input
+
+ if self.metadata.periodic_boundary_conditions is None \
+ or self.metadata.periodic_boundary_conditions == (False, False, False):
+ self.plams_mol = Molecule(positions=self.initial_geometry.coords,
+ numbers=[atom.atomic_nr for atom in self.initial_geometry.atom_types])
else:
- raise NotImplementedError("Only Orthogonal boxes are currently supported")
-
-
- self._template = JobTemplate(self, self._CMD_TMPL, self._INPUT_TMPLS)
+ if self.metadata.box_origin is None \
+ or self.metadata.box_vectors is None or \
+ self.metadata.box_type is not BoxType.ORTHOGONAL:
+ raise ValueError(f"Only orthogonal boxes are supported by {self.__class__}")
+ else:
+ self.plams_mol = Molecule(positions=self.initial_geometry.coords,
+ numbers=[atom.atomic_nr for atom in self.initial_geometry.atom_types],
+ lattice=self.metadata.box_vectors)
+ md_settings = self.ams_settings.input.ams.MolecularDynamics
- @classmethod
- def from_reaxff(cls, *, ams: AMS, initial_geometry, additional_settings:dict={}, ams_md_settings:AMSMDSettings,
- reaxff_path:Path, Forcefield:str, **kwargs) -> None:
+ if self.plumed_input is not None:
+ md_settings.Plumed.Input = self.plumed_input
- ReaxFF_Settings = Settings()
- ReaxFF_Settings.input.ReaxFF.ForceField = (reaxff_path / Forcefield).name
+ if isinstance(self.metadata.thermostat, BerendsenTStat):
+ md_settings.Thermostat.Type = 'Berendsen'
+ md_settings.Thermostat.Tau = self.metadata.thermostat.tau
+ md_settings.Thermostat.Temperature = self.metadata.temperature
- additional_settings.update(ReaxFF_Settings)
- return cls(ams=ams, initial_geometry=initial_geometry, additional_settings=additional_settings, ams_md_settings=ams_md_settings, **kwargs)
+ elif isinstance(self.metadata.thermostat, NoseHooverTStat):
+ md_settings.Thermostat.Type = 'NHC'
+ md_settings.Tau = self.metadata.thermostat.tau
+ md_settings.Thermostat.ChainLength = self.metadata.thermostat.chain_length
+ md_settings.Thermostat.Temperature = self.metadata.temperature
- @classmethod
- def with_reaxff(cls, *, ams: AMS, initial_geometry, additional_settings:dict=dict(),
- reaxff_path:Path= Path(), ams_md_settings:AMSMDSettings, forcefield:str,
- **kwargs) -> None:
+ elif self.metadata.thermostat is not None:
+ raise ValueError(f"Thermostat {self.metadata.thermostat} is not supported by {self.__class__}")
- reaxff_settings = Settings()
- reaxff_settings.input.ReaxFF.ForceField = (reaxff_path / forcefield).name
+ if isinstance(self.metadata.barostat, BerendsenPStat):
+ md_settings.Barostat.Type = 'Berendsen'
+ md_settings.Barostat.Tau = self.metadata.barostat.tau
+ md_settings.Barostat.Pressure = self.metadata.pressure
- additional_settings.update(reaxff_settings)
- return cls(ams=ams, initial_geometry=initial_geometry, additional_settings=additional_settings,
- ams_md_settings=ams_md_settings, level_of_theory=MolecularMechanics.REAX_FF, **kwargs)
+ elif isinstance(self.metadata.barostat, MTKPStat):
+ md_settings.Barostat.Type = 'MTK'
+ md_settings.Barostat.Tau = self.metadata.barostat.tau
+ md_settings.Barostat.Pressure = self.metadata.pressure
- @classmethod
- def with_GFN_xTB(cls, *, ams: AMS, initial_geometry,
- additional_settings:dict=dict(),
- ams_md_settings:AMSMDSettings, **kwargs) -> None:
- GFN_xTB_Settings = Settings()
- GFN_xTB_Settings.input.DFTB.Model='GFN1-xTB'
+ elif self.metadata.barostat is not None:
+ raise ValueError(f"Barostat {self.metadata.barostat} is not supported by {self.__class__}")
- additional_settings.update(GFN_xTB_Settings)
- return cls(ams=ams,
- initial_geometry=initial_geometry,
- additional_settings=additional_settings,
- level_of_theory=LevelOfTheory(
- method=SemiEmpiricalMethod.GFN_xTB),
- ams_md_settings=ams_md_settings,
- **kwargs)
+ md_settings.InitialVelocities.Temperature = self.metadata.temperature
+ md_settings.InitialVelocities.Type = "Random"
- def parse_result(self, path):
+ md_settings.TimeStep = self.metadata.timestep
+ md_settings.Trajectory.SamplingFreq = self.metadata.sampling_frequency
+ md_settings.NSteps = self.metadata.number_of_steps
+ md_settings.Trajectory.WriteVelocities = str(self.ams_md_settings['writevelocities'])
+ md_settings.Trajectory.WriteBonds = str(self.ams_md_settings['writebonds'])
+ md_settings.Trajectory.WriteMolecules = str(self.ams_md_settings['writemolecules'])
- self.result = AMSMDJob.Result(
- AMSTrajectoryParser(path = path / 'ams.rkf'))
- self.succeed()
-
- def gen_input(self, path:Union[str, PathLike]):
- path = Path(path)
+ md_settings.Trajectory.WriteCharges = str(self.ams_md_settings['writecharges'])
+ md_settings.Trajectory.WriteEngineGradients = str(self.ams_md_settings['writeenginegradients'])
+ md_settings.CalcPressure = str(self.ams_md_settings['calcpressure'])
+ md_settings.Checkpoint.Frequency = self.ams_md_settings['checkpointfrequency']
- mol = Molecule(positions=self.initial_geometry.coords,
- numbers=[atom.atomic_nr for atom in self.initial_geometry.atom_types],
- lattice=self.lattice_vectors)
-
-
- _plamsjob = PlamsAMSMDJob(velocities = self.ams_md_settings['velocities'],
- timestep = self.ams_md_settings['timestep'],
- samplingfreq = self.ams_md_settings['samplingfreq'],
- nsteps = self.ams_md_settings['nsteps'],
- checkpointfrequency = self.ams_md_settings['checkpointfrequency'],
- writevelocities = self.ams_md_settings['writevelocities'],
- writebonds = self.ams_md_settings['writebonds'],
- writemolecules = self.ams_md_settings['writemolecules'],
- writecharges = self.ams_md_settings['writecharges'],
- writeenginegradients = self.ams_md_settings['writeenginegradients'],
- calcpressure = self.ams_md_settings['calcpressure'],
- temperature = self.ams_md_settings['temperature'],
- thermostat = self.ams_md_settings['thermostat'],
- tau = self.ams_md_settings['tau'] ,
- thermostat_region = self.ams_md_settings['thermostat_region'],
- pressure = self.ams_md_settings['pressure'],
- barostat = self.ams_md_settings['barostat'],
- barostat_tau = self.ams_md_settings['barostat_tau'],
- scale = self.ams_md_settings['scale'],
- equal = self.ams_md_settings['equal'],
- constantvolume = self.ams_md_settings['constantvolume'],
- binlog_time = self.ams_md_settings['binlog_time'],
- binlog_pressuretensor = self.ams_md_settings['binlog_pressuretensor'],
- _enforce_thermostat = self.ams_md_settings['_enforce_thermostat'],
- _enforce_barostat = self.ams_md_settings['_enforce_barostat'],
- molecule = mol,
- settings = self.AMS_settings,
- name="ams")
-
- runscript = _plamsjob.get_runscript()
- runscript = runscript.replace("$AMSBIN", "$$AMSBIN")
- self._INPUT_TMPLS['ams.run'] = runscript
-
-
- inputscript = _plamsjob.get_input()
- self._INPUT_TMPLS['ams.in'] = inputscript
+ def parse_result(self, path):
+ try:
+ path = Path(path)
+ parser = AMSTrajectoryParser(path = path / 'ams.rkf')
+ self.result = AMSMDJob.Result(parser)
- self._template.gen_input(path)
+ if parser.termmination_status == "NORMAL TERMINATION":
+ self.succeed()
+ elif parser.termmination_status == "NORMAL TERMINATION with warnings":
+ self.succeed()
+ else:
+ self.fail(reason = parser.termmination_status)
+ except Exception as err:
+ self.fail(reason = err)
- @property
- def command(self):
- return self._template.command
@dataclass
class AMSMDJobFactory(MDJobFactory):
@@ -855,194 +938,46 @@ class AMSMDJobFactory(MDJobFactory):
:param n_tasks: number of tasks to use
:param memory: maximum memory per cpu
:param runtime: maximum runtime
- :param forcefield: path to the reaxFF file, if ReaxFF is chosen
- :param additional_ams_settings: additional settings to be passed to the AMSMDJob
+ :param forcefield: The name of the force field file, e.g., "CHON-2019.ff".
+ :param reaxff_path: The path to the ReaxFF files.
+ :param ams_md_settings: AMSMDSettings object that specifies the parameters for the simulation.
+ Check out the AMSMDSettings class for available parameters and options.
+ Can be updated during the create() call by passing a MDMetadata object.
"""
- def __init__(self, ams: AMS, n_cpus: int, n_tasks: int, memory: Memory,
- runtime: timedelta, additional_ams_settings: dict[str, Any],
- forcefield: Path = None) -> None:
- self.ams = ams
- self.kwargs = dict(n_cpus=n_cpus, n_tasks=n_tasks, memory=memory,
- runtime=runtime)
+ def __init__(self, program: AMS, n_cpus: int, n_tasks: int, memory: Memory,
+ runtime: timedelta,
+ ams_md_settings: AMSMDSettings,
+ forcefield: Optional[str] = None,
+ reaxff_path: Optional[Path] = Path(), **kwargs) -> None:
+ self.program = program
+ self.kwargs = dict(n_cpus=n_cpus, n_tasks=n_tasks, memory=memory, runtime=runtime)
self.forcefield = forcefield
- self.additional_ams_settings = additional_ams_settings
+ self.reaxff_path = reaxff_path
+ self.ams_md_settings = ams_md_settings
def create(self,
metadata: MDMetadata,
initial_geometry: Geometry,
- name: str = None,
- ) -> AMSMDJob:
+ name: str = "plamsjob",
+ ) -> AMSMDJob:
"""
create a AMS MD Job.
-
- :param metadata: options and settings for MD
+ :param metadata: options and settings for MD, overwrites the settings in ams_md_settings
:param initial_geometry: initial box geometry
- :param name: optional name
+ :param name: optional name
"""
- ams_md_settings = AMSMDSettings.from_md_metadata(metadata=metadata)
-
- for key, value in self.additional_ams_settings.items():
- ams_md_settings[key] = value
# if the method specified in metadata is GFN_xTB, create a job with GFN_xTB settings
- if metadata.level_of_theory.method == QCMethod.GFN_xTB:
- job = AMSMDJob.with_GFN_xTB(ams=self.ams,
- initial_geometry=initial_geometry,
- ams_md_settings=ams_md_settings,
- name=name,
- **self.kwargs)
+ job: AMSMDJob = AMSMDJob(program=self.program,
+ metadata=metadata,
+ initial_geometry=initial_geometry,
+ ams_md_settings=self.ams_md_settings,
+ forcefield=self.forcefield,
+ reaxff_path = self.reaxff_path,
+ name=name,
+ **self.kwargs)
# if the method specified in metadata is ReaxFF, create a job with ReaxFF settings
- if metadata.level_of_theory.method == MolecularMechanics.REAX_FF:
- if self.forcefield is None:
- raise ValueError("Forcefield must be provided as kwarg for ReaxFF calculations")
-
- job = AMSMDJob.with_reaxff(ams=self.ams,
- initial_geometry=initial_geometry,
- ams_md_settings=ams_md_settings,
- forcefield=self.forcefield,
- name=name,
- **self.kwargs)
-
-
- return job
-
-class AMS_Opt_Job(AMSJob):
- '''
- Base Class from which simulation classes should inherit
-
- :param name: name of job (optional)
- :type name: str
- :param n_tasks: number of task to be scheduled
- :type n_tasks: int
- :param n_cpus: number of processors to be used
- :type n_cpus: int
- :param memory: maximum memory per cpu
- :type memory: Memory
- :param runtime: maximum runtime of job
- :type runtime: datetime.timedelta
- :param account: SLURM account
- :type account: string
- :param metadata: any metadata you may want to add to the job
- :param state: state of job
- :param id: id of the job given by the job system and set upon submission
- :type id: int
- :param result: contains result after parse_result has been called. This
- parameter is not a constructor argument.
- :type result: dict
- '''
-
- def __init__(self, *, metadata: MDMetadata, initial_geometry: Geometry,
- reaxff_path: Union[str, PathLike], AMS: AMS, task: str,
- **kwargs) -> None:
- super().__init__(AMS=AMS, **kwargs)
-
- self.metadata = metadata
- self.reaxff_path = reaxff_path
- self.AMS = AMS
-
- self.AMS_settings.input.ReaxFF.ForceField = reaxff_path
- self.AMS_settings.input.ams.Properties.BondOrders = "Yes"
- self.AMS_settings.input.ams.Properties.Molecules = "Yes"
-
- self.AMS_settings.input.ams.Task = task
-
-
- self.metadata = metadata
-
-
- self._template = JobTemplate(self, self._CMD_TMPL, self._INPUT_TMPLS)
-
-
-
- def parse_result(self, path):
- '''
- implemented by derived class; parses the output files of the job
- path: path to working directory for this job
- '''
-
-
- def gen_input(self, path):
- '''
- implemented by derived class; generates the job's input file
-
- path: path to working directory for this job
- '''
-
-
- def command(self):
- '''
- implemented by derived class;
- '''
-
-
-class AMS_NEB_Job(AMSJob):
- '''
- Base Class from which simulation classes should inherit
-
- :param name: name of job (optional)
- :type name: str
- :param n_tasks: number of task to be scheduled
- :type n_tasks: int
- :param n_cpus: number of processors to be used
- :type n_cpus: int
- :param memory: maximum memory per cpu
- :type memory: Memory
- :param runtime: maximum runtime of job
- :type runtime: datetime.timedelta
- :param account: SLURM account
- :type account: string
- :param metadata: any metadata you may want to add to the job
- :param state: state of job
- :param id: id of the job given by the job system and set upon submission
- :type id: int
- :param result: contains result after parse_result has been called. This
- parameter is not a constructor argument.
- :type result: dict
- '''
-
- def __init__(self, *, metadata: MDMetadata, initial_geometry: Geometry,
- reaxff_path: Union[str, PathLike], AMS: AMS, task: str,
- **kwargs) -> None:
- super().__init__(AMS=AMS, **kwargs)
-
- self.metadata = metadata
- self.reaxff_path = reaxff_path
- self.AMS = AMS
-
- self.AMS_settings.input.ReaxFF.ForceField = reaxff_path
- self.AMS_settings.input.ams.Properties.BondOrders = "Yes"
- self.AMS_settings.input.ams.Properties.Molecules = "Yes"
-
- self.AMS_settings.input.ams.Task = task
-
-
- self.metadata = metadata
-
-
- self._template = JobTemplate(self, self._CMD_TMPL, self._INPUT_TMPLS)
-
-
-
- def parse_result(self, path):
- '''
- implemented by derived class; parses the output files of the job
-
- path: path to working directory for this job
- '''
-
-
- def gen_input(self, path):
- '''
- implemented by derived class; generates the job's input file
-
- path: path to working directory for this job
- '''
-
-
- def command(self):
- '''
- implemented by derived class;
- '''
+ return job
\ No newline at end of file
diff --git a/src/chemtrayzer/jobs/lammps.py b/src/chemtrayzer/jobs/lammps.py
index b87724e4821b399fa6d13155cd2595437994c062..310e712000ece8283a354fffe04875f0c64310ee 100644
--- a/src/chemtrayzer/jobs/lammps.py
+++ b/src/chemtrayzer/jobs/lammps.py
@@ -23,6 +23,7 @@ from chemtrayzer.core.md import (
MDMetadata,
NoseHooverTStat,
Trajectory,
+ TrajectoryParser
)
from chemtrayzer.core.periodic_table import Element
from chemtrayzer.engine.jobsystem import Job, JobTemplate, Memory, Program, _JobState
@@ -41,7 +42,7 @@ class Lammps(Program):
@classmethod
def geometry2input(self, geometry: Geometry, path: Union[str, PathLike],
- box_size: Tuple[float, float, float],
+ box_vectors: np.ndarray,
box_origin: Tuple[float, float, float],
atom_style: AtomStyle = AtomStyle.charge):
''' generates a simple input file that can be read by the read_data
@@ -49,12 +50,13 @@ class Lammps(Program):
.. note::
-
+
The atom definitions are sorted by the atomic numbers of the atom_types
- of the geometry. Undefined behavior if a geometry contains two
+ of the geometry. Undefined behavior if a geometry contains two
different atom_types with the same mass!'''
+
def gen_masses_section() -> Tuple[str, Dict[Element, int]]:
''':return: masses section and mapping from Element to its
id (one-based)'''
@@ -86,14 +88,17 @@ class Lammps(Program):
def gen_header(n_types: int) -> str:
+ # assumes orthogonal box
+ xlo, ylo, zlo = box_origin
+ xhi, yhi, zhi = box_origin + box_vectors.diagonal()
return ('# generated by ChemTraYzer\n'
'\n'
f'{geometry.n_atoms} atoms\n'
f'{n_types} atom types\n'
'\n'
- f'{box_origin[0]:7.3f} {box_origin[0]+box_size[0]:7.3f} xlo xhi\n'
- f'{box_origin[1]:7.3f} {box_origin[1]+box_size[1]:7.3f} ylo yhi\n'
- f'{box_origin[2]:7.3f} {box_origin[2]+box_size[2]:7.3f} zlo zhi\n')
+ f'{xlo:7.3f} {xhi:7.3f} xlo xhi\n'
+ f'{ylo:7.3f} {yhi:7.3f} ylo yhi\n'
+ f'{zlo:7.3f} {zhi:7.3f} zlo zhi\n')
if atom_style == Lammps.AtomStyle.charge:
@@ -344,8 +349,8 @@ class LammpsDumpCustomParser:
box_origin: np.ndarray
'''n_steps x 3 array containing the coordinates of the corner of the box
whose x,y and z coordinates are the smallest'''
- box_size: np.ndarray
- '''n_steps x3 array with the length of the box in x,y and z direction'''
+ box_vectors: np.ndarray
+ '''n_steps x 3 x 3 containing the box vectors of the simulation box'''
data: np.ndarray
'''n_steps x n_atoms x n_datapoints array containing the data for each
frame'''
@@ -367,7 +372,7 @@ class LammpsDumpCustomParser:
# read first step to get number of atoms
- timestep, n_atoms, pbe, box_origin, box_size, labels, data_str=\
+ timestep, n_atoms, pbe, box_origin, box_vectors, labels, data_str=\
self._read_step(file)
# check if end of file
@@ -378,7 +383,7 @@ class LammpsDumpCustomParser:
result = LammpsDumpCustomParser.Result(n_steps=n_steps,
steps=np.zeros(n_steps), n_atoms=n_atoms,
box_origin=np.zeros((n_steps, 3)),
- box_size=np.zeros((n_steps, 3)),
+ box_vectors=np.zeros((n_steps, 3, 3)),
data_labels=labels, data=np.zeros((n_steps, n_atoms,
len(labels)), dtype=float),
periodic_boundary_conditions=pbe)
@@ -386,12 +391,12 @@ class LammpsDumpCustomParser:
# copy data of first step into result
result.steps[0] = timestep
result.box_origin[0, :] = box_origin
- result.box_size[0, :] = box_size
+ result.box_vectors[0, :] = box_vectors
result.data[0, : , :] = data_str # converted to float
for step in range(1, n_steps):
# read next step
- timestep, n_atoms_curr, pbe_curr, box_origin, box_size,\
+ timestep, n_atoms_curr, pbe_curr, box_origin, box_vectors,\
labels_curr, data_str = self._read_step(file)
# check for EOF
@@ -401,7 +406,7 @@ class LammpsDumpCustomParser:
# not doing refcheck might cause problems due to shared memory!!
result.steps.resize(n_steps, refcheck=False)
result.box_origin.resize(n_steps, 3, refcheck=False)
- result.box_size.resize(n_steps, 3, refcheck=False)
+ result.box_vectors.resize(n_steps, 3,3, refcheck=False)
result.data.resize(n_steps, n_atoms,
len(result.data_labels), refcheck=False)
break
@@ -418,7 +423,7 @@ class LammpsDumpCustomParser:
# copy data into result
result.steps[step] = timestep
result.box_origin[step, :] = box_origin
- result.box_size[step, :] = box_size
+ result.box_vectors[step, :] = box_vectors
result.data[step, : , :] = data_str # converted to float
self.skip += result.n_steps
@@ -448,7 +453,7 @@ class LammpsDumpCustomParser:
-> Tuple[int, int, Tuple[bool, bool, bool], np.ndarray, np.ndarray,
List[str], List[List[str]]]:
''':return: timestep, n_atoms, periodic_boundary_conditions, box_origin,
- box_size, labels, data'''
+ box_vectors, labels, data'''
# check for end fo file
line = file.readline().strip()
if line == '' or line is None:
@@ -471,18 +476,35 @@ class LammpsDumpCustomParser:
if not line.startswith('ITEM: BOX BOUNDS'):
raise LammpsParsingError('expected item: BOX BOUNDS')
- pbe_x, pbe_y, pbe_z = line[16:].split()
+
+ pbe_x, pbe_y, pbe_z = line.split()[-3:]
pbe = (pbe_x == 'pp', pbe_y == 'pp', pbe_z == 'pp')
- xlo, xhi = file.readline().split()
- xlo, xhi = float(xlo), float(xhi)
- ylo, yhi = file.readline().split()
- ylo, yhi = float(ylo), float(yhi)
- zlo, zhi = file.readline().split()
- zlo, zhi = float(zlo), float(zhi)
+ if len(line.split()) == 6:
+ #Orthogonal box
+ xlo, xhi = file.readline().split()
+ xlo, xhi = float(xlo), float(xhi)
+ ylo, yhi = file.readline().split()
+ ylo, yhi = float(ylo), float(yhi)
+ zlo, zhi = file.readline().split()
+ zlo, zhi = float(zlo), float(zhi)
+
+ box_origin = np.array([xlo, ylo, zlo])
+ box_vectors = np.array([[xhi-xlo, 0, 0], [0, yhi-ylo, 0], [0, 0, zhi-zlo]])
+ elif len(line.split()) == 9:
+ #Triclinic box
+ xlo, xhi, xy = file.readline().split()
+ xlo, xhi, xy = float(xlo), float(xhi), float(xy)
+ ylo, yhi, xz = file.readline().split()
+ ylo, yhi, xz = float(ylo), float(yhi), float(xz)
+ zlo, zhi, yz = file.readline().split()
+ zlo, zhi, yz = float(zlo), float(zhi), float(yz)
+
+ box_origin = np.array([xlo, ylo, zlo])
+ box_vectors = np.array([[xhi-xlo, xy, xz], [0, yhi-ylo, yz], [0, 0, zhi-zlo]])
+ else:
+ raise LammpsParsingError(f'unexpected number of box bound params, expected 6 or 9 got {len(line.split())}')
- box_origin = np.array([xlo, ylo, zlo])
- box_size = np.array([xhi-xlo, yhi-ylo, zhi-zlo])
# atom info
line = file.readline().strip()
@@ -493,7 +515,7 @@ class LammpsDumpCustomParser:
data_str = [file.readline().strip().split() for i in range(n_atoms)]
- return timestep, n_atoms, pbe, box_origin, box_size, labels, data_str
+ return timestep, n_atoms, pbe, box_origin, box_vectors, labels, data_str
class LammpsJob(Job):
'''Base class for all LAMMPS job objects'''
@@ -503,8 +525,124 @@ class LammpsJob(Job):
_INPUT_TMPLS = Template('''\
''')
-class LammpsReaxFFJob(MDJob):
+class LammpsTrajParser(TrajectoryParser):
+ '''Parser for LAMMPS trajectory files
+ either atom_types or atom_type_mapping must be provided. If atom_type_mapping is specified,
+ the atom_types will be generated during __init__ based on the atom_type_mapping. It is
+ crucial that the user specifies the atom_types as an ordered list of atom types, in the order
+ of the atom ids in the dump file. E.g. starting with the atom type of the atom with id 1, 2, ...
'''
+ def __init__(self, custom_dump_path: Union[str, PathLike], bond_path: Union[str, PathLike],
+ metadata:MDMetadata, atom_type_mapping: dict = None, atom_types: Tuple[str] = None) -> None:
+ """constructor for the LammpsTrajParser class
+
+ :param custom_dump_path: path to the dump file
+ :param bond_path: path to the bond order file
+ :param metadata: MDMetadata of the job
+ :param atom_type_mapping: mappings of atom type (force field) to atom type (element)
+ :param atom_types: tuple of atom types in the order specified in the dump file
+ """
+
+ self.custom_dump_path = custom_dump_path
+ self.bond_path = bond_path
+ self.metadata = metadata
+ self.atom_type_mapping = atom_type_mapping
+ if atom_types is None:
+ if atom_type_mapping is None: # 0 0
+ raise ValueError("Either atom_types or atom_type_mapping must be provided")
+ else: # 0 1
+ self.atom_types = self._get_atom_types_from_custom_dump()
+ elif atom_type_mapping is not None: # 1 1
+ raise ValueError("Either atom_types or atom_type_mapping must be provided, but not both")
+ else: # 1 0
+ self.atom_types = atom_types
+
+ def parse(self, n_steps: int = -1) -> Trajectory:
+ """gets the trajectory and bond orders, where the latter will be
+ included in the graphs member variable of the returned trajectroy
+ object"""
+ # if no number of steps is given, use the total number of steps in metadata
+ if n_steps == -1:
+ n_steps = self.metadata.number_of_steps
+
+ custom_parser = LammpsDumpCustomParser(self.custom_dump_path)
+ bond_parser = LammpsBondOrderParser(self.bond_path)
+
+ custom_data = custom_parser.parse(n_steps)
+ bond_data = bond_parser.parse(n_steps)
+
+ assert custom_data.data_labels[0] == 'id', 'The "id" column was not found in the custom dump file or is in the wrong order. Expected format: id, type, x, y, z, vx, vy, vz, c_ape'
+ assert custom_data.data_labels[2] == 'x', 'The "x" column was not found in the custom dump file or is in the wrong order. Expected format: id, type, x, y, z, vx, vy, vz, c_ape'
+ assert custom_data.data_labels[3] == 'y', 'The "y" column was not found in the custom dump file or is in the wrong order. Expected format: id, type, x, y, z, vx, vy, vz, c_ape'
+ assert custom_data.data_labels[4] == 'z', 'The "z" column was not found in the custom dump file or is in the wrong order. Expected format: id, type, x, y, z, vx, vy, vz, c_ape'
+
+ # number_of_steps = actual number of steps in file
+ n_steps = custom_data.data.shape[0]
+ n_atoms = custom_data.data.shape[1]
+
+ ids = np.array(custom_data.data[:,:,0], dtype=int)
+ coords = np.zeros((n_steps, n_atoms, 3))
+ # lammps ids start at 1
+ ids -= 1
+
+ # the output in the dump file is not necessarily sorted, that is why
+ # it is important to also use the printed atom ids
+ for i in range(coords.shape[0]):
+ coords[i,ids[i],:] = custom_data.data[i,:,2:5]
+
+
+ # constant volume (only store first frame to not waste memory)
+ if self.metadata.barostat is None:
+ # make efficient use of repeating elements by broadcasting the first frame
+ # copy is used so that box_origin is independent of custom_data and custom_data can be deleted
+ box_origin = np.broadcast_to(custom_data.box_origin[0,:].copy(), (n_steps, 3))
+ box_vectors = np.broadcast_to(custom_data.box_vectors[0,:].copy(), (n_steps, 3, 3))
+
+ else: # constant pressure
+ box_origin= custom_data.box_origin.copy()
+ box_vectors = custom_data.box_vectors.copy()
+
+ traj = Trajectory(metadata=self.metadata,
+ atom_types=self.atom_types,
+ coords=coords,
+ box_vectors=box_vectors,
+ box_origin=box_origin)
+
+ traj.charges = bond_data.charges
+
+ traj.graphs = []
+
+ for BOs in bond_data.bond_orders:
+ g = MolGraph()
+ for atomid in range(0, n_atoms):
+ g.add_atom(atomid, atom_type=self.atom_types[atomid])
+ for (u, v), BO in BOs.items():
+ g.add_bond(u, v, bond_order=BO)
+
+ traj.graphs.append(g)
+
+ return traj
+
+ def _get_atom_types_from_custom_dump(self) -> Tuple[str]:
+ """read first frame from the custom.dump and get atom types based on the atom_type_mapping.
+ Watch out that you read in the number of atoms before you read in the atom types."""
+
+ with open(self.custom_dump_path, 'r', encoding='utf-8') as file:
+ for line in file:
+ if line.startswith('ITEM: NUMBER OF ATOMS'):
+ n_atoms = int(file.readline())
+ atom_types = np.zeros(n_atoms, dtype=int)
+ if line.startswith('ITEM: ATOMS'):
+ for _ in range(n_atoms):
+ line = file.readline().split()
+ atom_id, atom_type_ff = line[0:2] #atom_id and atom type in the force field
+ atom_types[int(atom_id)-1] = self.atom_type_mapping[atom_type_ff] # this apporoach encodes the atom id as the position in the array
+ break
+ return atom_types
+
+
+class LammpsReaxFFJob(MDJob):
+ r'''
Job for the LAMMPS molecular dynamics software for simulations using a
ReaxFF force field.
@@ -585,86 +723,26 @@ unfix bnd
path : Path
metadata : MDMetadata
initial_geometry : Geometry
+ _trajectory_parser : LammpsTrajParser = None # Define _trajectory_parser in __post_init__
+
def __post_init__(self):
self.path = Path(self.path)
- def parse(self, n_steps: int = -1)-> Trajectory:
- '''
- gets the trajectory and bond orders, where the latter will be
- included in the graphs member variable of the returned trajectroy
- object
-
- :return: trajectory'''
- # if no number of steps is given, use the number of steps in metadata
- if n_steps == -1:
- n_steps = self.metadata.number_of_steps
-
- dump_path = self.path / 'custom.dmp'
- bond_path = self.path / 'bonds.dmp'
-
+ bond_path = self.path / "bonds.dmp"
+ custom_dump_path = self.path / "custom.dmp"
atom_types = self.initial_geometry.atom_types
+ self._trajectory_parser = LammpsTrajParser(bond_path=bond_path, custom_dump_path=custom_dump_path,
+ metadata = self.metadata, atom_types=atom_types)
- custom_parser = LammpsDumpCustomParser(dump_path)
- bond_parser = LammpsBondOrderParser(bond_path)
-
- custom_data = custom_parser.parse(n_steps)
- bond_data = bond_parser.parse(n_steps)
-
- assert custom_data.data_labels[0] == 'id'
- assert custom_data.data_labels[2] == 'x'
- assert custom_data.data_labels[3] == 'y'
- assert custom_data.data_labels[4] == 'z'
-
- # number_of_steps = actual number of steps in file
- n_steps = custom_data.data.shape[0]
- n_atoms = custom_data.data.shape[1]
-
- ids = np.array(custom_data.data[:,:,0], dtype=int)
- coords = np.zeros((n_steps, n_atoms, 3))
- # lammps ids start at 1
- ids -= 1
-
- # the output in the dump file is not necessarily sorted, that is why
- # it is important to also use the printed atom ids
- for i in range(coords.shape[0]):
- coords[i,ids[i],:] = custom_data.data[i,:,2:5]
-
-
- # constant volume (use first frame to not waste memory)
- if self.metadata.barostat is None:
- box_origin = np.broadcast_to(
- custom_data.box_origin[1,:].copy(),
- (n_steps, 3))
- box_vectors = np.broadcast_to(
- np.diagonal(custom_data.box_size[1,:].copy()),
- (n_steps, 3,3))
- else: # constant pressure
- box_origin= custom_data.box_origin
-
- box_vectors = np.zeros((n_steps, 3, 3))
- box_vectors[:, [0,1,2], [0,1,2]] = custom_data.box_size
-
- traj = Trajectory(metadata=self.metadata,
- atom_types=atom_types,
- coords=coords,
- box_vectors=box_vectors,
- box_origin=box_origin)
-
- traj.charges = bond_data.charges
-
- traj.graphs = []
+ def parse(self, n_steps: int = -1)-> Trajectory:
+ ''' parse the data from the job directory and return a trajectory.
+ parsing functionality has been moved to the LammpsTrajParser class
- for BOs in bond_data.bond_orders:
- g = MolGraph()
- for atomid in range(0, n_atoms):
- g.add_atom(atomid, atom_type=atom_types[atomid])
- for (u, v), BO in BOs.items():
- g.add_bond(u, v, bond_order=BO)
+ :return: Trajectory'''
+ return self._trajectory_parser.parse(n_steps=n_steps)
- traj.graphs.append(g)
- return traj
def __init__(self, *, metadata: MDMetadata, initial_geometry: Geometry,
reaxff_path: Union[str, os.PathLike], lammps: Lammps,
@@ -704,11 +782,13 @@ unfix bnd
def parse_result(self, path):
-
- self.result = LammpsReaxFFJob.Result(path = path,
- metadata = self.metadata,
- initial_geometry=self.initial_geometry)
- self._state = _JobState.SUCCESSFUL
+ try:
+ self.result = LammpsReaxFFJob.Result(path = path,
+ metadata = self.metadata,
+ initial_geometry=self.initial_geometry)
+ self.succeed()
+ except Exception as e:
+ self.fail(e)
def gen_input(self, path):
path = pathlib.Path(path)
@@ -719,7 +799,7 @@ unfix bnd
self.lammps.geometry2input(
self.initial_geometry,
path = path/self.DATA_FILE,
- box_size = np.diagonal(self.metadata.box_vectors),
+ box_vectors = self.metadata.box_vectors,
box_origin = self.metadata.box_origin)
# input file
diff --git a/src/chemtrayzer/jobs/mdbox.py b/src/chemtrayzer/jobs/mdbox.py
index a5dd1179bb753ee46f0477869195a0815072dbd7..abadf8e04564cff3b5022e033da757e82397dd8f 100644
--- a/src/chemtrayzer/jobs/mdbox.py
+++ b/src/chemtrayzer/jobs/mdbox.py
@@ -15,14 +15,14 @@ from chemtrayzer.engine.jobsystem import Job, JobTemplate, Memory
class MDBoxJob(Job, metaclass=ABCMeta):
- '''
+ r'''
Abstract class for jobs creating simple MD boxes.
:param name: string - name of job
:param geometries: geometry of species added to the box
:param count: number of molecules for each geometry which should be added to
the box
- :param box_dim: tuple of six integers (x1, y1, z1, x2, y2, z2) which define
+ :param box_dim: tuple of six integers (x1, y1, z1, x2, y2, z2) which define
the two points spanning the box
:param result: dictionary with keys 'box' for storing the generated geometry
and 'reason' for holding the reason for a possible failure
@@ -36,7 +36,7 @@ class MDBoxJob(Job, metaclass=ABCMeta):
box: Geometry
"""packed box"""
- def __init__(self, geometries : Iterable[Geometry],
+ def __init__(self, geometries : Iterable[Geometry],
count : Iterable[int], box_dim : Tuple[int], **kwargs) -> None:
super().__init__(**kwargs)
@@ -47,10 +47,10 @@ class MDBoxJob(Job, metaclass=ABCMeta):
class MDBoxJobFactory:
- '''Factory for jobs of type MDBoxJob
-
+ '''Factory for jobs of type MDBoxJob
+
:param packmol: path to packmol executable (mandatory argument b/c Packmol
- is the only program currently supported for this type of
+ is the only program currently supported for this type of
job)
:param account: SLURM account to use for MDBoxJobs (this setting overrides
the account specified in the job system)
@@ -64,12 +64,12 @@ class MDBoxJobFactory:
def create(self, name, geometries : Iterable[Geometry],
count : Iterable[int], box_dim : Tuple[int],
metadata: object = None) -> MDBoxJob:
- '''
+ '''
:param name: string - name of job
:param geometries: geometry of species added to the box
:param count: number of molecules for each geometry which should be added to
the box
- :param box_dim: tuple of six integers (x1, y1, z1, x2, y2, z2) which define
+ :param box_dim: tuple of six integers (x1, y1, z1, x2, y2, z2) which define
the two points spanning the box
:param metadata: any metadata you may want to add to the job
'''
@@ -87,17 +87,17 @@ class MDBoxJobFactory:
class PackmolJob(MDBoxJob):
- '''
+ r'''
Create simple MD boxes using Packmol.
:param name: string - name of job
:param geometries: geometry of species added to the box
:param count: number of molecules for each geometry which should be added to
the box
- :param box_dim: tuple of six integers (x1, y1, z1, x2, y2, z2) which define
+ :param box_dim: tuple of six integers (x1, y1, z1, x2, y2, z2) which define
the two points spanning the box
:param executable: path to Packmol executable
- :param tol: minimum distance between atoms of different molecules in
+ :param tol: minimum distance between atoms of different molecules in
Angstrom
:param result: dictionary with keys 'box' for storing the generated geometry
and 'reason' for holding the reason for a possible failure
@@ -118,9 +118,9 @@ output mixture.xyz
${_tmpl_struct_def}'''
}
- def __init__(self, geometries: Iterable[Geometry],
- count: Iterable[int], box_dim : Tuple[float],
- executable : os.PathLike, tol : float = 2.0,
+ def __init__(self, geometries: Iterable[Geometry],
+ count: Iterable[int], box_dim : Tuple[float],
+ executable : os.PathLike, tol : float = 2.0,
account=None, metadata: object = None, **kwargs) -> None:
super().__init__(geometries, count, box_dim, **kwargs)
@@ -139,8 +139,8 @@ ${_tmpl_struct_def}'''
for i, geo in enumerate(self.geometries):
geo.to_xyz(os.path.join(path, f'geo{i}.xyz'))
- @property
- def command(self):
+ @property
+ def command(self):
return self._template.command
@property
diff --git a/src/chemtrayzer/models/kinetic_fits.py b/src/chemtrayzer/models/kinetic_fits.py
index 099d8ce04f887bf6ee3d0fd877cec226d6194ebb..eb89c46557b6a94a1239fc008785d201c31b7b76 100644
--- a/src/chemtrayzer/models/kinetic_fits.py
+++ b/src/chemtrayzer/models/kinetic_fits.py
@@ -19,8 +19,8 @@ from chemtrayzer.core.kinetics import ReactionRate
class ModifiedArrheniusRate(ReactionRate):
r'''modified version of Arrhenius' rate law
- .. math::
-
+ .. math::
+
k = AT^b\exp\left( - \frac{E_a}{R T} \right)
:param A: pre-exponential factor, same unit as k
diff --git a/src/chemtrayzer/reaction_sampling/atomutils.py b/src/chemtrayzer/reaction_sampling/atomutils.py
index 3d812613481e850dacab60104e6de7a09d6d0b60..6be3196b556e6070b8037dc6dae7ca62b6a0f567 100644
--- a/src/chemtrayzer/reaction_sampling/atomutils.py
+++ b/src/chemtrayzer/reaction_sampling/atomutils.py
@@ -1,12 +1,22 @@
from __future__ import annotations
+import warnings
from abc import ABC, abstractmethod # , abstractclassmethod
from collections import UserDict
from dataclasses import dataclass, field
-from functools import partial
+from functools import partial, lru_cache
from itertools import combinations
-from typing import (Any, Callable, FrozenSet, Optional,
- Sequence, Set, Tuple, TypeVar, Union)
+from typing import ( FrozenSet,
+ TYPE_CHECKING,
+ Any,
+ Callable,
+ FrozenSet,
+ Optional,
+ Sequence,
+ Tuple,
+ Iterable,
+ Collection,
+)
import numpy as np
@@ -14,85 +24,88 @@ from chemtrayzer.core.coords import calc_distance_matrix
from chemtrayzer.core.periodic_table import Element
from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
-T = TypeVar('T')
-AnySet = Union[Set[T], FrozenSet[T]]
-AtomPair = Tuple[int, int]
+if TYPE_CHECKING:
+ from chemtrayzer.core.coords import Geometry
-#DEFAULTS
-def default_nn_func(atom_types: Tuple[Element, Element]) -> float:
+def default_nn_func(atom_types: Collection[Element]) -> float:
return 6
-def default_mm_func (atom_types: Tuple[Element, Element]) -> float:
+def default_mm_func (atom_types: Collection[Element]) -> float:
return 12
-def default_r0_func(atom_types: Tuple[Element, Element]) -> float:
- return (atom_types[0].covalent_radius + atom_types[1].covalent_radius) * 1.2
+def default_r0_func(atom_types: Collection[Element]) -> float:
+ if len(atom_types) == 1:
+ raise ValueError('expected exactly two atom types')
+ return sum(a.covalent_radius for a in atom_types) * 1.2
-class AtomPairProperty(UserDict):
- default_func: Optional[Callable[[Tuple[Element, Element]], Any]]
+class AtomPairProperty(dict):
+ default_func: Optional[Callable[[Collection[Element]], Any]] = None
"""
Class to get Element pair specific properties. Atomic numbers, Symbols and Element objects can be used as keys.
Useful for expected vdW radii or bond length for specific atom types from the periodic table of elements (PTOE)
Values can be defined manually or calculated using a atom type specific function during initiation.
..code-block:: python
def covalent_bond_length(key: Iterable[Element]) -> float:
- return (key[0].covalent_radius + key[1].covalent_radius)
+ return (key[0].covalent_radius + key[1].covalent_radius)
expected_bond_length = AtomPairProperty(func=covalent_bond_length)
- print(expected_bond_length['H','C'])
+ print(expected_bond_length['H','C'])
"""
- @staticmethod
- def _make_key(key:Tuple[Union[str, int, Element],
- Union[str, int, Element]]) -> Tuple[Element, Element]:
- if len(key) != 2:
- raise ValueError("expected two atoms as input")
- else:
- elem1, elem2 = PTOE[key[0]], PTOE[key[1]]
- return (elem1, elem2) if elem1 < elem2 else (elem2, elem1)
-
- def __setitem__(self, key: Tuple[Union[str, int, Element],
- Union[str, int, Element]], value: Any) -> None:
- super().__setitem__(self._make_key(key), value)
-
- def __getitem__(self, key: Tuple[Union[str, int, Element],
- Union[str, int, Element]]) -> Any:
- return super().__getitem__(self._make_key(key))
-
+
def __repr__(self):
return str(dict(sorted(self.items())))
-
- def __init__(self, *args, default_func:Optional[Callable[[Tuple[Element, Element]], Any]] = None, **kwargs):
+
+ @staticmethod
+ def _raises_keyerror(*args, **kwargs):
+ raise KeyError()
+
+ def __init__(self, *args, default_func:Optional[Callable[[Collection[Element, Element]], Any]] = None, **kwargs):
+ if default_func is None:
+ default_func = self._raises_keyerror()
self.default_func = default_func
super().__init__(*args, **kwargs)
- def __missing__(self, key:Tuple[Element, Element]):
- if self.default_func is None:
- raise KeyError()
- else:
- key = self._make_key(key)
- self[key] = self.default_func(key)
- return self[key]
-
+ def __missing__(self, key:Collection[Element]):
+ fset_key = frozenset({PTOE[i] for i in key})
+ if self.get(fset_key, None) is None:
+ if len(fset_key) == 2:
+ self[fset_key] = self.default_func(fset_key)
+ elif len(fset_key) == 1:
+ single_element_type = next(iter(fset_key))
+ self[fset_key] = self.default_func((single_element_type, single_element_type))
+ else:
+ raise ValueError("wrong number of atom types")
+ return self[fset_key]
+
+ def __hash__(self):
+ return hash(tuple(self.items()))
+
+ @lru_cache(maxsize=2, typed=True)
def array(self, atom_types: Sequence[Element]) -> np.ndarray:
n_atoms = len(atom_types)
array = np.zeros((n_atoms,n_atoms))
for (atom1, atom_type1), (atom2, atom_type2) in \
combinations(enumerate(atom_types), 2):
-
- array[atom1][atom2] = self[atom_type1, atom_type2]
- array[atom2][atom1] = self[atom_type1, atom_type2]
+ value = self[frozenset({atom_type1, atom_type2})]
+ array[atom1][atom2] = value
+ array[atom2][atom1] = value
return array
-class ISwitchingFunction(ABC):
+class ISwitchingFunction(ABC):
@abstractmethod
def __call__(self, distance: float, atom_types: Tuple[Element, Element]) -> float: ...
+ def array(self, coords: np.ndarray, atom_types: Collection[Element]) -> np.ndarray:
+ dist_mat = calc_distance_matrix(coords)
+ atom_types_mat = np.array([[(i,j) for j in atom_types] for i in atom_types])
+ return np.vectorize(self.__call__)(dist_mat, atom_types_mat)
+
@dataclass
class StepSwitchingFunction(ISwitchingFunction):
- r0: AtomPairProperty = field(default_factory =
+ r0: AtomPairProperty = field(default_factory =
partial(AtomPairProperty,default_func=default_r0_func))
def __call__(self, distance:float, atom_types:Tuple[Element, Element]):
@@ -101,17 +114,44 @@ class StepSwitchingFunction(ISwitchingFunction):
else:
return 1 if distance < self.r0[atom_types] else 0
- def array(self, coords, atom_types: Sequence[Element]):
+ def array(self, coords, atom_types: Sequence[Element]) -> np.ndarray:
return np.where(calc_distance_matrix(coords) < self.r0.array(atom_types), 1, 0)
-
+
+class StaticStepSwitchingFunction(ISwitchingFunction):
+ """like StepSwitchingFunction only that r0 is evaluated once during
+ initiation for a given set of atom types. This is useful when the switching
+ function should be evaluated for many geometries with the same atom types.
+
+ .. note:: The atom_types argument passed to array will be ignored.
+ """
+ r0: AtomPairProperty
+ r0_array: np.ndarray
+ atom_types: Sequence[Element]
+
+ def __init__(self,
+ atom_types: Sequence[Element],
+ r0: AtomPairProperty = AtomPairProperty(
+ default_func=default_r0_func)):
+ self.r0 = r0
+ self.r0_array = r0.array(atom_types)
+ self.atom_types = atom_types
+
+ def __call__(self, distance:float, atom_types:Tuple[Element, Element]):
+ if distance < 0:
+ raise ValueError('distance can not be negative')
+ else:
+ return 1 if distance < self.r0[atom_types] else 0
+
+ def array(self, coords, _: Sequence[Element]) -> np.ndarray:
+ return np.where(calc_distance_matrix(coords) < self.r0_array, 1, 0)
@dataclass
class RationalSwitchingFunction(ISwitchingFunction):
- r0: AtomPairProperty = field(default_factory =
+ r0: AtomPairProperty = field(default_factory =
partial(AtomPairProperty,default_func=default_r0_func))
- nn: AtomPairProperty = field(default_factory =
+ nn: AtomPairProperty = field(default_factory =
partial(AtomPairProperty,default_func=default_nn_func))
- mm: AtomPairProperty = field(default_factory =
+ mm: AtomPairProperty = field(default_factory =
partial(AtomPairProperty,default_func=default_mm_func))
def __call__(self, distance:float, atom_types: Tuple[Element, Element]):
@@ -121,28 +161,33 @@ class RationalSwitchingFunction(ISwitchingFunction):
return 0.5
else:
r0, nn, mm = self.r0[atom_types], self.nn[atom_types], self.mm[atom_types]
- return (1-pow(distance/r0,nn))/(1-pow(distance/r0,mm))
+ return (1-pow(distance/r0,nn))/(1-pow(distance/r0,mm))
def array(self, coords: np.ndarray, atom_types: Sequence[Element]) -> np.ndarray:
"""applies the reference function to all aton pairwise distances in the input geometry
diagonal elements are nan
:return: array of reference values
:rtype: np.ndarray
- """
+ """
nn_array = self.nn.array(atom_types)
mm_array = self.mm.array(atom_types)
r0_array = self.r0.array(atom_types)
- r_div_r0 = np.divide(calc_distance_matrix(coords), r0_array) # r / r0
+ with warnings.catch_warnings():
+ warnings.simplefilter(action="ignore", category=RuntimeWarning)
+ # diagonal elements are NAN
+ r_div_r0 = np.divide(calc_distance_matrix(coords), r0_array) # r / r0
+
r_div_r0_pow_nn = np.power(r_div_r0, nn_array) # (r/r0)**nn
r_div_r0_pow_mm = np.power(r_div_r0, mm_array) # (r/r0)**mm
shape = np.shape(nn_array)
numerator = np.subtract(np.ones(shape),r_div_r0_pow_nn) # 1 - ( r / r0 ) ** nn
denominator = np.subtract(np.ones(shape), r_div_r0_pow_mm) # 1 - ( r / r0 ) ** mm
- reference_array = np.divide(numerator, denominator)
-
- return reference_array
-
+ with warnings.catch_warnings():
+ warnings.simplefilter(action="ignore", category=RuntimeWarning)
-
+ # diagonal elements are NAN
+ reference_array = np.divide(numerator, denominator)
+ np.fill_diagonal(reference_array, 0)
+ return reference_array
diff --git a/src/chemtrayzer/reaction_sampling/reaction_detection.py b/src/chemtrayzer/reaction_sampling/reaction_detection.py
index b8ac3412fed300e155e09cd4d18a93f9a6c597eb..495104035b5ff7de743eedafe154f5fbb36a7e86 100644
--- a/src/chemtrayzer/reaction_sampling/reaction_detection.py
+++ b/src/chemtrayzer/reaction_sampling/reaction_detection.py
@@ -2,7 +2,7 @@ import warnings
import logging
from collections import defaultdict
from typing import Dict, List, Set, Union
-from chemtrayzer.core.graph import DiGraph, MolGraph
+from chemtrayzer.core.graph import DirectedGraph, MolGraph
import networkx as nx
import numpy as np
@@ -57,7 +57,7 @@ class ReactionDetector:
# sanity check
if trajectory.metadata.box_type != BoxType.ORTHOGONAL:
raise NotImplementedError('Only orthogonal boxes are supported.')
-
+
self.trajectory = trajectory
self.bond_initial_threshold = bond_initial_threshold
self.bond_breaking_threshold = bond_breaking_threshold
@@ -116,10 +116,10 @@ class ReactionDetector:
"""
detect reactions and delete unstable intermediates
"""
- filtered_frames = get_frames_with_reactive_events(self.trajectory.graphs,
- self.bond_initial_threshold,
- self.bond_breaking_threshold,
- self.bond_forming_threshold)
+ filtered_frames = get_frames_with_reactive_events(list_of_graphs=self.trajectory.graphs,
+ bond_initial_threshold=self.bond_initial_threshold,
+ bond_breaking_threshold=self.bond_breaking_threshold,
+ bond_forming_threshold=self.bond_forming_threshold)
# sets: mdmolecules initial_composition
self.create_mdmolecule_network(filtered_frames)
# sets: mdmolecule_network mdreactions
@@ -267,7 +267,7 @@ class ReactionDetector:
for component in initial_graph.connected_components():
subgraph = initial_graph.subgraph(component)
ctymol = chemtrayzer.core.md.MDMolecule(initial_frame_number, subgraph)
- for mol_atom_index in subgraph.atoms():
+ for mol_atom_index in subgraph.atoms:
atom_to_mol_dict[mol_atom_index] = ctymol
self.initial_composition.append(ctymol)
self.mdmolecules += self.initial_composition
@@ -345,7 +345,7 @@ class ReactionDetector:
logging.warning('Unable to filter for unstable intermediates because the MDMolecule list is empty.')
else:
- self.mdmolecule_network = DiGraph()
+ self.mdmolecule_network = DirectedGraph()
for mol in self.mdmolecules:
self.mdmolecule_network.add_node((mol, mol.internal_id))
for mol in self.mdmolecules:
@@ -493,6 +493,9 @@ def get_frames_with_reactive_events(list_of_graphs, bond_initial_threshold=0.5,
:type bond_forming_threshold: float
:return: List of Tuples: frame number, list of added bonds, list of removed bonds
'''
+ if not (bond_forming_threshold >= bond_initial_threshold >= bond_breaking_threshold):
+ raise ValueError(f'forming threshold must be larger than initial threshold, which must be larger than breaking threshold: {bond_forming_threshold} > {bond_initial_threshold} > {bond_breaking_threshold}')
+
if not list_of_graphs:
logging.error('List of graphs in get_frames_with_reactive_events may not be empty')
raise ValueError
@@ -501,7 +504,7 @@ def get_frames_with_reactive_events(list_of_graphs, bond_initial_threshold=0.5,
return [(0, list_of_graphs[0].copy(), [], [])]
current_graph = list_of_graphs[0].copy()
- for u, v in current_graph.bonds():
+ for u, v in current_graph.bonds:
bond_order = current_graph.get_bond_attribute(u, v, 'bond_order')
if bond_order < bond_initial_threshold:
current_graph.remove_bond(u, v)
@@ -512,43 +515,43 @@ def get_frames_with_reactive_events(list_of_graphs, bond_initial_threshold=0.5,
for i, graph in enumerate(list_of_graphs[:-1]):
next_graph = list_of_graphs[i + 1]
- edges_in_both_graphs = set(graph.bonds()) | set(next_graph.bonds())
+ edge_union_from_both_graphs = set(graph.bonds) | set(next_graph.bonds)
added_edges_list = []
removed_edges_list = []
# changed_edges_list = []
- for bond in edges_in_both_graphs:
+ for bond in edge_union_from_both_graphs:
- bo_1 = graph.get_bond_attribute(*bond, attr='bond_order') if graph.has_bond(*bond) else 0
- bo_2 = next_graph.get_bond_attribute(*bond, attr='bond_order') if next_graph.has_bond(*bond) else 0
+ bo_current = graph.get_bond_attribute(*bond, attr='bond_order') if graph.has_bond(*bond) else 0
+ bo_next = next_graph.get_bond_attribute(*bond, attr='bond_order') if next_graph.has_bond(*bond) else 0
# hysteresis-like event detection
# bond forms
# covers also double bond/triple/etc bond forming
- if bo_1 < bond_forming_threshold < bo_2 and bond not in current_graph.bonds():
+ if bo_current <= bond_forming_threshold < bo_next and bond not in current_graph.bonds:
added_edges_list.append(bond)
- bo_guess = 1 + int(bo_2 - bond_forming_threshold)
+ bo_guess = 1 + int(bo_next - bond_forming_threshold)
current_graph.add_bond(bond[0], bond[1], bond_order=bo_guess)
# bond breaks
- elif bo_1 > bond_breaking_threshold > bo_2 and bond in current_graph.bonds():
+ elif bo_current >= bond_breaking_threshold > bo_next and bond in current_graph.bonds:
removed_edges_list.append(bond)
current_graph.remove_bond(bond[0], bond[1])
# single to double bond
- elif bo_1 < 1 + bond_forming_threshold < bo_2:
- # changed_edges_list.append(edge)
+ elif (bo_current <= 1 + bond_forming_threshold < bo_next and
+ current_graph.get_bond_attribute(*bond, 'bond_order') == 1):
current_graph.set_bond_attribute(*bond, 'bond_order', 2)
# double to single bond
- elif bo_1 > 1 + bond_breaking_threshold > bo_2:
- # changed_edges_list.append(edge)
+ elif (bo_current >= 1 + bond_breaking_threshold > bo_next and
+ current_graph.get_bond_attribute(*bond, 'bond_order') == 2):
current_graph.set_bond_attribute(*bond, 'bond_order', 1)
# triple bond and higher
- elif 2 + bond_forming_threshold < bo_2:
- current_graph.set_bond_attribute(*bond, 'bond_order', 1 + int(bo_2 - bond_forming_threshold))
+ elif 2 + bond_forming_threshold < bo_next:
+ current_graph.set_bond_attribute(*bond, 'bond_order', 1 + int(bo_next - bond_forming_threshold))
# event detected (leave out changed edges)
if added_edges_list or removed_edges_list:
@@ -578,6 +581,10 @@ class NVTRateConstants:
self.start = start
self.end = end
self.initial_composition = initial_composition
+
+ # catch the case when no reactions where detected and an empty dict was passed
+ if len(reactions_by_time) == 0:
+ raise ValueError('No reactions to analyze. reactions_by_time is empty.')
self.reactions_by_time = reactions_by_time
# confidence for rate constant bounds
self.confidence = confidence
diff --git a/src/chemtrayzer/reaction_sampling/reaction_sampling_investigation.py b/src/chemtrayzer/reaction_sampling/reaction_sampling_investigation.py
index 7a6441d34ffa1dd3cd9a2d7e6fd18c3bf940104a..6bbef7e8911a87b0a0f843ddfe08b26cb8ca1ea9 100644
--- a/src/chemtrayzer/reaction_sampling/reaction_sampling_investigation.py
+++ b/src/chemtrayzer/reaction_sampling/reaction_sampling_investigation.py
@@ -10,12 +10,13 @@ from collections import Counter, defaultdict
from dataclasses import dataclass
from datetime import datetime, timedelta
from pathlib import Path
-from typing import Iterable, Mapping
+from typing import Iterable, Mapping, Literal
import numpy as np
-from chemtrayzer.core.chemid import Reaction, Species
+from chemtrayzer.core.chemid import InchiReadWriteError, Reaction, Species
from chemtrayzer.core.coords import Geometry, InvalidXYZFileError, TSGeometry
+from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
from chemtrayzer.core.md import (
BAROSTATS,
THERMOSTATS,
@@ -38,7 +39,7 @@ from chemtrayzer.engine.investigation import Investigation, InvestigationContext
from chemtrayzer.engine.jobsystem import Memory
from chemtrayzer.io.fileutils import unique_file
from chemtrayzer.jobs.ams import AMSTrajectoryParser
-from chemtrayzer.jobs.lammps import Lammps, LammpsReaxFFJobFactory
+from chemtrayzer.jobs.lammps import Lammps, LammpsReaxFFJobFactory, LammpsTrajParser
from chemtrayzer.jobs.mdbox import MDBoxJob, MDBoxJobFactory
from chemtrayzer.reaction_sampling.reaction_detection import (
NVTRateConstants,
@@ -87,6 +88,8 @@ class MDReactionSamplingInvestigation(Investigation):
start: float = 0.0
'''time of the trajectory to start the rate coefficient analysis from'''
+
+
@dataclass
class Result(Investigation.Result):
species: set[Species] = None
@@ -196,7 +199,7 @@ class MDReactionSamplingInvestigation(Investigation):
# box is defined by two corners diagonal to each other. The first one
# is the origin, the second one is the origin shifted by the box vectors
near_corner = (np.array(self.options.metadata.box_origin)
- if self.options.metadata.box_origin is not None
+ if self.options.metadata.box_origin is not None
else np.zeros(3))
far_corner = near_corner + np.sum(self.options.metadata.box_vectors, axis=1)
box_dim = (*near_corner, *far_corner)
@@ -253,9 +256,9 @@ class MDReactionSamplingInvestigation(Investigation):
# detect reactions and extract geometries
detector = ReactionDetector(trajectory,
- self.options.bond_forming_threshold,
- self.options.bond_breaking_threshold,
self.options.bond_initial_threshold,
+ self.options.bond_breaking_threshold,
+ self.options.bond_forming_threshold,
self.options.molecule_stable_time,
self.options.reaction_path_margin)
detector.detect()
@@ -475,9 +478,9 @@ class MDReactionSamplingCLI(CommandLineInterface, ABC):
for rxn in result.reactions:
k, k_low, k_high, n = rates.get(rxn, (None, None, None, None))
-
+ reverse_id = id_by_rxn.get(rxn.reverse(), "") # empty string if reverse reaction not detected
row = (id_by_rxn[rxn],
- id_by_rxn[rxn.reverse()],
+ reverse_id,
';'.join(s.inchi for s in rxn.reactants),
';'.join(s.inchi for s in rxn.products),
k, k_low, k_high, n)
@@ -532,32 +535,94 @@ class AnalyzeTrajCLI(MDReactionSamplingCLI):
parser.add_argument(
'-t', '--trajectory',
type=Path,
+ nargs = '+',
action='store',
dest='trajectory',
required=True,
- help='trajectory to analyze. (Currently supported: AMS *.rkf)')
+ help='trajectory to analyze. Please suppy either one *.rkf file from AMS or a combination of bond.dmp and custom.dmp files from LAMMPS.')
def check_cmd_args(self, cmd_args: argparse.Namespace):
super().check_cmd_args(cmd_args)
- self._traj_parser = self._create_traj_parser(cmd_args)
+ traj_path: list = cmd_args.trajectory
+
+ #assert the file exists and is a path object
+ for path in traj_path:
+ if not path.exists():
+ raise IllegalCmdArgsError(f'File not found: {path.as_posix()}')
+ if path.suffix not in ['.rkf', '.dmp']:
+ raise IllegalCmdArgsError(f'Unsupported file type: {path.suffix}')
+
+ if traj_path[0].suffix == '.rkf':
+ assert len(traj_path) == 1, 'please only supply one AMS trajectory at a time'
+ elif len(traj_path) == 2:
+ assert traj_path[0].suffix == '.dmp' and traj_path[1].suffix == '.dmp', \
+ 'bond.dmp and custom.dump files are required. The order of the files does not matter.'
+ required_files = ['bond.dmp', 'custom.dmp']
+ for required_file in required_files:
+ if required_file not in [file.name for file in traj_path]:
+ raise IllegalCmdArgsError(f'File {required_file} is missing. Check correct spelling. Supplied files are {", ".join([file.name for file in traj_path])}.')
- def _create_traj_parser(self, cmd_args: argparse.Namespace)\
+ else:
+ raise IllegalCmdArgsError("For ams simulations please specify a single .rkf trajectory file."
+ "For lammps simulations please specify a bond.dmp and a custom.dmp file.")
+
+
+ def _create_traj_parser(self, cmd_args: argparse.Namespace,
+ opts: MDReactionSamplingInvestigation.Options= None,
+ config: dict = None,)\
-> TrajectoryParser:
- traj_path: Path = cmd_args.trajectory
+ traj_path: list = cmd_args.trajectory
+
+ # check if the program is specified in the config file
+ if 'program' not in config['md']:
+ raise IllegalConfigError('Please specify the program used to generate the trajectory in the config.toml file.\
+ Currently supported programs are ams and lammps.')
+ program: Literal['ams', 'lammps'] = config['md']['program']
+
+ #AMS rkf files
+ if program == "ams":
+ return AMSTrajectoryParser(traj_path[0])
+ # lammps dump files
+ elif program == "lammps":
+ # check if config has lammps section
+ if 'lammps' not in config['md']:
+ raise IllegalConfigError('No lammps section in the config file. Please specify the lammps section in the config.toml file.')
+
+ # checks if required data is present
+ if opts.metadata is None:
+ raise IllegalConfigError('MD metadata is required for lammps simulations. Metadata is created based on the config.toml file.')
+ required_metadata = ['number_of_steps', 'box_vectors', 'periodic_boundary_conditions', 'sampling_frequency', 'timestep']
+ missing_metadata = [key for key in required_metadata if opts.metadata.__dict__.get(key) is None]
+ if missing_metadata:
+ raise IllegalConfigError(f'MD Metadata is missing the following data: {", ".join(missing_metadata)}. Metadata is created based on the config.toml file.')
+
+ # either use atom types or atom type mapping from the config
+ if 'atom_types' not in config['md']['lammps']:
+ assert config['md']['lammps']['atom_type_mapping'] is not None, 'Config does not contain atom types nor atom_type_mapping,\
+ one of which must me specified.'
+ atom_type_mapping = config['md']['lammps']['atom_type_mapping']
+ atom_types = None
+ else:
+ atom_type_mapping = None
+ atom_types = tuple([PTOE[type] for type in config['md']['lammps']['atom_types']])
+
+ custom_dump_path = traj_path[0] if traj_path[0].name == 'custom.dmp' else traj_path[1]
+ bond_path = traj_path[0] if traj_path[0].name == 'bond.dmp' else traj_path[1]
- if traj_path.suffix != '.rkf':
- raise UserError('Only AMS *.rkf trajectories are supported.')
- elif not traj_path.exists():
- raise UserError(f'File not found: {traj_path}')
+ traj_parser = LammpsTrajParser(bond_path=bond_path, custom_dump_path=custom_dump_path, metadata = opts.metadata,
+ atom_types=atom_types, atom_type_mapping=atom_type_mapping)
+ return traj_parser
else:
- return AMSTrajectoryParser(traj_path)
+ raise NotImplementedError(f'Program {program} is not supported. Check config.toml.')
+
def create_investigation(self, _: InvestigationContext,
config: dict,
cmd_args: argparse.Namespace)\
-> MDReactionSamplingInvestigation:
opts = self._create_options(config, cmd_args)
+ self._traj_parser = self._create_traj_parser(cmd_args, config=config, opts=opts)
try:
return MDReactionSamplingInvestigation(
@@ -602,7 +667,7 @@ class RunMDCLI(MDReactionSamplingCLI):
tuples with the molecular structure and the count of molecules that
should be put into the box. If --geometry was set,
self.__initial_geometry will be the initial geometry of the box."""
- if hasattr(cmd_args, 'box'):
+ if hasattr(cmd_args, 'box') and cmd_args.box is not None:
self.__inital_composition = []
self.__initial_geometry = None
if len(cmd_args.box)%2:
@@ -615,8 +680,14 @@ class RunMDCLI(MDReactionSamplingCLI):
for mol, count in zip(*[iter(cmd_args.box)]*2, strict=True):
count: str
mol: str = mol.strip()
+
if re.match(r'^InChI=1S/.*', mol):
- mol = Species.from_inchi(mol)
+ try:
+ mol = Species.from_inchi(mol)
+ except InchiReadWriteError as err:
+ raise IllegalCmdArgsError(
+ f'Invalid InChI: {mol}'
+ ) from err
else:
p = Path(mol)
if p.suffix != '.xyz':
@@ -639,7 +710,7 @@ class RunMDCLI(MDReactionSamplingCLI):
else: # --geometry set
try:
self.__initial_geometry = Geometry.from_xyz_file(
- cmd_args.geometry,
+ *cmd_args.geometry,
comment=False)
except FileNotFoundError as err:
raise IllegalCmdArgsError(
@@ -692,17 +763,16 @@ class RunMDCLI(MDReactionSamplingCLI):
raise IllegalConfigError(
'Number of tasks must be an integer.'
) from err
-
- try:
- t = datetime.strptime(runtime,"%H:%M:%S")
- except ValueError as err:
- try:
- t = datetime.strptime(runtime,"%H:%M")
- except ValueError as err:
- raise IllegalConfigError(
- 'Runtime must be provided in HH:MM[:SS] format.'
- )
- runtime = timedelta(hours=t.hour, minutes=t.minute, seconds=t.second)
+ if not bool(re.match(string=runtime, pattern=r'^\d+:\d+(?::\d+)?$')):
+ raise IllegalConfigError(
+ r"Runtime must be provided in HH:MM[:SS] format."
+ )
+ else:
+ runtime = runtime.split(':')
+ seconds = int(runtime[2]) if len(runtime) == 3 else 0
+ minutes = int(runtime[1])
+ runtime = timedelta(hours=int(runtime[0]),minutes=minutes,
+ seconds=seconds)
memory = Memory(amount=memory, unit=Memory.UNIT_MB)
diff --git a/src/chemtrayzer/ui/cli.py b/src/chemtrayzer/ui/cli.py
index 078c8dfaa76706250eea8e5975b09ac0e7297c0a..1c3c9a1e1e6441ef4f76aa6eef02b30eed0f1eda 100644
--- a/src/chemtrayzer/ui/cli.py
+++ b/src/chemtrayzer/ui/cli.py
@@ -21,6 +21,7 @@ else:
_pytest = True
from chemtrayzer.engine.testing import BatchCLI
+
class Command(ABC):
'''Abstract base class for commands that can be called with the
chemtrayzer command'''
@@ -40,7 +41,7 @@ class CliCommand(Command):
cli_type: type[CommandLineInterface]):
super().__init__(name, subparser)
- # When restarting, the CLI will create a bash script that executes the
+ # When restarting, the CLI will create a bash script that executes the
# following statenent: "script" "args[1]" "args[2]" "args[3]" ... where
# args is the list of arguments that are passed. When using a subparser
# and since the CLI does not know it uses a subparser, the above
@@ -77,6 +78,7 @@ _COMMANDS = {
if _pytest:
_COMMANDS['test'] = BatchCLI
+
def main():
'''main function that is called with the chemtrayzer command'''
# set up basic parser
diff --git a/test/conftest.py b/test/conftest.py
index f8d5864ef4ebd58c27dc086a5e4d2e52f1755d71..31269279dd3765b5137bbe2d84d07a211696024e 100644
--- a/test/conftest.py
+++ b/test/conftest.py
@@ -75,7 +75,7 @@ def water_geo() -> Geometry:
@pytest.fixture
def enantiomer_geos() -> Tuple[Geometry, Geometry]:
- ''' two simple geometries which are different enantiomers of Amino(chloro)methanol
+ ''' two simple geometries which are different enantiomers of Amino(chloro)methanol
with the same constitution
'''
return Geometry(
@@ -141,7 +141,7 @@ def b3lyp_d3bj_def2_qzvpp():
@pytest.fixture(autouse=True)
def clean_event_dispatcher():
'''
- Since the event dispatcher implements the singleton pattern, the central instance of it needs to be removed after every test (hence the autouse).
+ Since the event dispatcher implements the singleton pattern, the central instance of it needs to be removed after every test (hence the autouse).
'''
yield
@@ -150,12 +150,12 @@ def clean_event_dispatcher():
class CollectingListener(Listener):
'''a simple listener that collects all calls to its update function
- You can specify a side effect when update is called. This side effect is
+ You can specify a side effect when update is called. This side effect is
simply a function with one argument that is called when update is called and
that is passed the event that is passed to update.
- This can be useful when you want to test if the observable has a certain
+ This can be useful when you want to test if the observable has a certain
state when its notify_listeners method is called.
-
+
:param update_side_effect: side effect of calling update()
'''
@@ -165,8 +165,8 @@ class CollectingListener(Listener):
def update(self, event: Event) -> None:
self._calls.append(event)
-
- if self.update_side_effect is not None:
+
+ if self.update_side_effect is not None:
self.update_side_effect(event)
diff --git a/test/core/test_chemid.py b/test/core/test_chemid.py
index a410011bb9df68d00b29479a7994e5ddd7aea195..dbfd743075948d825bee5ced18f8bcf11f0f5ad4 100644
--- a/test/core/test_chemid.py
+++ b/test/core/test_chemid.py
@@ -64,15 +64,15 @@ class TestSpecies:
def test_from_geometry_h2(self):
geo = Geometry(
coords=np.array([[ 0. , 0. , 0.371509],
- [ 0. , 0. , -0.371509]]),
+ [ 0. , 0. , -0.371509]]),
atom_types=('H', 'H'))
-
+
species = Species.from_geometry(geo)
-
+
assert species.smiles == '[H][H]'
assert species.inchi == 'InChI=1S/H2/h1H'
assert species.id == 'UFHFLCQGNIYNRP-UHFFFAOYSA-N'
-
+
def test_rotation_and_translation_does_not_change_id(self, ethanol_geo):
@@ -87,7 +87,7 @@ class TestSpecies:
id_after_transform = Species.from_geometry(ethanol_geo)
assert id == id_after_transform
-
+
@pytest.mark.parametrize('species, _', test_cases,
ids=test_case_ids)
def test_from_inchi(self, species, _):
@@ -99,7 +99,7 @@ class TestSpecies:
@pytest.mark.parametrize('species, _', test_cases,
ids=test_case_ids)
def test_from_smiles(self, species, _):
-
+
with pytest.warns(UserWarning):
generated_species = Species.from_smiles(species.smiles)
@@ -136,11 +136,11 @@ class TestSpecies:
class TestReaction:
def test_reaction_id_from_geometry(self, water_geo, ethanol_geo):
- # water to wine
+ # water to wine
jesus_reaction = Reaction.from_geometries(reactants=[water_geo],
products=[ethanol_geo])
expected = '801f2d6552215feff1b63c2a4d6d0732421f521668b6d77f8ee355f0'
-
+
assert jesus_reaction.id == expected
@@ -156,4 +156,3 @@ class TestReaction:
reaction2 = Reaction(reactants=[ethanol, water], products=[water])
assert reaction1 == reaction2
-
diff --git a/test/core/test_coords.py b/test/core/test_coords.py
index 92d90af69ddaf0b916ea981952ad1a0c8fc884b5..2724575455f77de79bf08c4ea3b985b9070b8f8c 100644
--- a/test/core/test_coords.py
+++ b/test/core/test_coords.py
@@ -9,12 +9,43 @@ from scipy.spatial.transform import Rotation
from chemtrayzer.core.chemid import Species
from chemtrayzer.core.coords import (ChainOfStates,
- Geometry, InvalidXYZFileError)
+ Geometry, InvalidXYZFileError,
+ calc_distance_matrix)
from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
+
expected_pdb_water = "COMPND UNNAMED\nAUTHOR GENERATED BY OPEN BABEL 3.1.0\nHETATM 1 O HOH 1 0.000 0.000 0.300 1.00 0.00 O\nHETATM 2 H HOH 0 -0.635 0.635 -0.335 1.00 0.00 H\nHETATM 3 H HOH 0 0.635 -0.635 -0.335 1.00 0.00 H\nCONECT 1 2 3\nCONECT 2 1\nCONECT 3 1\nMASTER 0 0 0 0 0 0 0 0 3 0 3\nEND"
+@pytest.mark.parametrize('coords, box, periodic, expected_dist', [
+ (np.array([[ 0.99, 0.99, 0.99],
+ [-0.99, -0.99, -0.99],
+ [ 0.99, 0.99, -0.01]]),
+ (2, 2, 2), 'xyz',
+ # sqrt(3)*0.02 = 0.03464101615
+ np.array([[ 0, 0.03464101615, 1.0 ],
+ [ 0.03464101615, 0, 0.9804080783],
+ [ 1.0, 0.9804080783, 0. ]])
+ ),
+ (np.array([[ 0.99, 0.99, 0.99],
+ [-0.99, -0.99, -0.99],
+ [ 0.99, 0.99, -0.01]]),
+ (2, 1, 2), 'xz',
+ # sqrt(.02^2 + 1.98^2 + .02^2) = 1.98020201
+ # sqrt(.02^2 + 1.98^2 + .98^2) = 2.209343794
+ np.array([[ 0, 1.98020201, 1.0 ],
+ [ 1.98020201, 0, 2.209343794],
+ [ 1.0, 2.209343794, 0. ]])
+ ),
+])
+def test_calc_distance_matrix(coords, box, periodic, expected_dist):
+ dist = calc_distance_matrix(coords, box, periodic)
+
+ assert np.allclose(dist, expected_dist)
+
+
+
+
class TestGeometry:
@pytest.mark.parametrize(
"atoms, coords, expected_types",
@@ -107,7 +138,7 @@ class TestGeometry:
( # with comment
"""\
2
- this is a comment comment with whitespace
+ this is a comment comment with whitespace
C -3.7 0.02 0.2
C -3.1 -1.1 -0.2 """,
"this is a comment comment with whitespace",
@@ -116,7 +147,7 @@ C -3.1 -1.1 -0.2 """,
( # with empty lines at end
"""\
2
-
+
C -3.7 0.02 0.2
C 0.0 0.0 0.0
@@ -161,9 +192,9 @@ C 0.0 0.0 0.0
(
"""\
2
- this is a comment comment with whitespace
+ this is a comment comment with whitespace
C -3.7 0.02 0.2
-C -3.1 -1.1 -0.2
+C -3.1 -1.1 -0.2
2
C -3.7 0.02 0.2
@@ -214,7 +245,7 @@ C 0.0 0.0 0.0
with patch("chemtrayzer.core.coords.open", mock):
with pytest.raises(InvalidXYZFileError):
- geo = Geometry.from_xyz_file(fake_path)
+ Geometry.from_xyz_file(fake_path)
@pytest.mark.parametrize(
"comment, associated_data, expected_sdf, append",
@@ -313,6 +344,15 @@ C 0.0 0.0 0.0
assert water_copy != water_geo
assert hash(water_copy) != hash(water_geo)
+ def test_alignment(self, water_geo: Geometry):
+ water_geo2 = deepcopy(water_geo)
+ water_geo2.coords += 1
+ rot = Rotation.from_euler("zyx", [25, 100, 196], degrees=True)
+ water_geo2.coords = rot.apply(water_geo2.coords)
+
+ aligned = water_geo.align(water_geo2)
+ assert aligned.rmsd(water_geo) == pytest.approx(0.0, abs=1e-12, rel=0.0)
+
def test_rmsd(self, water_geo: Geometry):
water_copy = deepcopy(water_geo)
water_copy.coords[0, 0] += 1e-5
@@ -383,16 +423,16 @@ C 0.0 0.0 0.0
expected = np.array( [[3.9, 4.2, 4.0], [-1.0, -1.0, -1.0], [4.9, 4.5, 4.9]])
geo_hoc.wrap(box_size=box_size, periodic_boundary_conditions=periodic_boundary_conditions)
assert np.allclose(geo_hoc.coords, expected)
-
+
def test_isomorphism_rmsd_enantiomers(self, enantiomer_geos):
# isomorphic mapping should not change the rmsd for enantiomerrs
- assert (enantiomer_geos[0].rmsd(enantiomer_geos[1],
- rigid_rotation=True,
- center_of_mass=True,
- permute=False)
- == enantiomer_geos[0].rmsd(enantiomer_geos[1],
- rigid_rotation=True,
- center_of_mass=True,
+ assert (enantiomer_geos[0].rmsd(enantiomer_geos[1],
+ rigid_rotation=True,
+ center_of_mass=True,
+ permute=False)
+ == enantiomer_geos[0].rmsd(enantiomer_geos[1],
+ rigid_rotation=True,
+ center_of_mass=True,
permute=True))
def test_isomerism_rmsd(self, ethanol_geo):
@@ -400,12 +440,17 @@ C 0.0 0.0 0.0
mapped_atom_types = [ethanol_geo.atom_types[mapping[i]] for i in range(ethanol_geo.n_atoms)]
mapped_coords = np.array([ethanol_geo.coords[mapping[i]] for i in range(ethanol_geo.n_atoms)])
ethanol_with_mixed_ids = Geometry(mapped_atom_types, mapped_coords)
-
- assert 0 != ethanol_geo.rmsd(ethanol_with_mixed_ids, rigid_rotation=True,
+
+ assert 0 != ethanol_geo.rmsd(ethanol_with_mixed_ids, rigid_rotation=True,
center_of_mass=True, permute=False)
- assert 0 == ethanol_geo.rmsd(ethanol_with_mixed_ids, rigid_rotation=True,
- center_of_mass=True, permute=True)
+ assert 0 == ethanol_geo.rmsd(ethanol_with_mixed_ids, rigid_rotation=True,
+ center_of_mass=True, permute=True)
+ def test_empty(self):
+ geo = Geometry()
+ assert geo.n_atoms == 0
+ assert geo.atom_types == tuple()
+ assert geo.coords.shape == (0,3)
class TestChainOfStates:
_TestClass = ChainOfStates
@@ -520,3 +565,24 @@ class TestChainOfStates:
assert self._TestClass.from_xyz_file(
file_in_testdata("enantiomer_geos.xyz")
) == self._TestClass(geometries=enantiomer_geos)
+
+ def test_empty_coords_list(self, enantiomer_geos):
+ cos_obj = self._TestClass(
+ coords_list=[],
+ atom_types=[]
+ )
+ assert cos_obj.coords.size == 0
+
+ cos_obj.set_coords(enantiomer_geos)
+ assert np.allclose(cos_obj.coords[0], enantiomer_geos[0].coords)
+ assert np.allclose(cos_obj.coords[1], enantiomer_geos[1].coords)
+
+ def test_empty(self, enantiomer_geos):
+ cos_obj = self._TestClass()
+
+ cos_obj.set_atom_types(enantiomer_geos[0])
+ assert cos_obj.atom_types == enantiomer_geos[0].atom_types
+
+ cos_obj.set_coords(enantiomer_geos)
+ assert np.allclose(cos_obj.coords[0], enantiomer_geos[0].coords)
+ assert np.allclose(cos_obj.coords[1], enantiomer_geos[1].coords)
\ No newline at end of file
diff --git a/test/core/test_graph.py b/test/core/test_graph.py
index 8b88bc9b94ebdb217c8e33aea3d608c7822d533f..d14127934985e7e2e25bedb82526e16afbe55c88 100644
--- a/test/core/test_graph.py
+++ b/test/core/test_graph.py
@@ -1,16 +1,24 @@
-import networkx as nx
+from typing import Type
+from copy import deepcopy
+from functools import partial
+
+import networkx as nx # type: ignore
import numpy as np
+import scipy.sparse
import pytest
-from chemtrayzer.core.graph import (DiGraph, Graph, MolGraph,
- UndirectedGraph)
+from chemtrayzer.core.coords import Geometry
from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
+from chemtrayzer.core.graph import (
+ DirectedGraph,
+ MolGraph,
+ UndirectedGraph,
+ _Graph)
class TestGraph:
- _TestClass = Graph
- _directed = False
-
+ _TestClass:Type[_Graph] = _Graph
+
@pytest.fixture
def nx_test_graph(self):
nx_graph = nx.Graph()
@@ -28,54 +36,60 @@ class TestGraph:
@pytest.fixture
def cty_test_graph(self, nx_test_graph):
test_graph = self._TestClass._from_nx_graph(nx_test_graph)
- return test_graph
+ return test_graph
@pytest.fixture
def cty_test_graph2(self, nx_test_graph2):
cty_test_graph2 = self._TestClass._from_nx_graph(nx_test_graph2)
- return cty_test_graph2
-
- def test_lengh1(self, cty_test_graph):
+ return cty_test_graph2
+
+ def test_length1(self, cty_test_graph):
assert len(cty_test_graph) == 0
- def test_lengh2(self, cty_test_graph2):
+ def test_length2(self, cty_test_graph2):
assert len(cty_test_graph2) == 3
def test_neighbors(self, cty_test_graph2):
- assert cty_test_graph2.neighbors(42) == [99]
-
+ assert cty_test_graph2.neighbors(42) == (99,)
+
def test_has_node(self, cty_test_graph2):
assert cty_test_graph2.has_node(42)
def test_add_node(self, cty_test_graph):
cty_test_graph.add_node(5)
assert cty_test_graph.has_node(5)
-
+
def test_remove_node(self, cty_test_graph2):
cty_test_graph2.remove_node(42)
assert not cty_test_graph2.has_node(42)
-
+
def test_get_node_attributes(self, cty_test_graph2):
assert cty_test_graph2.get_node_attributes(42) == {'weight': 10}
def test_get_node_attribute(self, cty_test_graph2):
assert cty_test_graph2.get_node_attribute(42, attr="weight") == 10
-
+
def test_set_node_attribute(self, cty_test_graph2):
cty_test_graph2.set_node_attribute(42, "attribute", 1)
assert cty_test_graph2.get_node_attribute(42, "attribute") == 1
+ def test_set_node_attributes(self, cty_test_graph2):
+ values = {13:"ato", 42:43, 99:1.1}
+ cty_test_graph2.set_node_attributes(values=values, name="test")
+ for node, value in values.items():
+ assert cty_test_graph2.get_node_attribute(node, "test") == value
+
def test_delete_node_attribute(self, cty_test_graph2):
+ assert cty_test_graph2.get_node_attribute(42, "weight", None) is not None
cty_test_graph2.delete_node_attribute(node=42, attr="weight")
- with pytest.raises(Exception):
- cty_test_graph2.get_node_attribute(42, "weight")
-
+ assert cty_test_graph2.get_node_attribute(42, "weight", None) is None
+
def test_has_edge(self, cty_test_graph2):
- assert cty_test_graph2.has_edge(42, 99)
-
+ assert cty_test_graph2.has_edge(42, 99)
+
def test_add_edge(self, cty_test_graph2):
cty_test_graph2.add_edge(42, 13)
- assert cty_test_graph2.has_edge(42, 13)
+ assert cty_test_graph2.has_edge(42, 13)
def test_remove_edge(self, cty_test_graph2):
cty_test_graph2.remove_edge(42, 99)
@@ -83,47 +97,48 @@ class TestGraph:
def test_get_edge_attributes(self, cty_test_graph2):
assert cty_test_graph2.get_edge_attributes(42, 99) == {'distance': 3}
- if not self._directed:
- assert cty_test_graph2.get_edge_attributes(99, 42) == {'distance': 3}
+ assert cty_test_graph2.get_edge_attributes(99, 42) == {'distance': 3}
def test_get_edge_attribute(self, cty_test_graph2):
assert cty_test_graph2.get_edge_attribute(42, 99, attr="distance") == 3
-
+
def test_set_edge_attribute(self, cty_test_graph2):
cty_test_graph2.set_edge_attribute(42, 99, attr="test_attr", value=True)
assert cty_test_graph2.get_edge_attribute(42, 99, attr="test_attr")
def test_delete_edge_attribute(self, cty_test_graph2):
+ assert cty_test_graph2.get_edge_attribute(42, 99, attr="distance", default=None) is not None
cty_test_graph2.delete_edge_attribute(42, 99, attr="distance")
- with pytest.raises(Exception):
- cty_test_graph2.get_edge_attribute(42, 99, attr="distance")
-
+ assert cty_test_graph2.get_edge_attribute(42, 99, attr="distance", default=None) is None
+
def test_equality(self, cty_test_graph, cty_test_graph2):
assert cty_test_graph == cty_test_graph
assert cty_test_graph2 == cty_test_graph2
assert cty_test_graph != cty_test_graph2
-
+
def test_is_isomorphic(self, cty_test_graph, cty_test_graph2):
assert cty_test_graph2.is_isomorphic(cty_test_graph2)
assert not cty_test_graph2.is_isomorphic(cty_test_graph)
assert not cty_test_graph.is_isomorphic(cty_test_graph2)
def test_connectivity_matrix(self, cty_test_graph2):
- assert np.array_equal(cty_test_graph2.connectivity_matrix(),
+ assert np.array_equal(cty_test_graph2.connectivity_matrix(),
np.array([[0, 0, 1], [0, 0, 0], [1, 0, 0]], dtype=int))
-
+
def test_nodes(self, cty_test_graph2):
- assert [*cty_test_graph2.nodes] == [42, 13, 99]
+ assert cty_test_graph2.nodes == (42, 13, 99)
- def test_nodes_with_data(self, cty_test_graph2):
- assert [*cty_test_graph2.nodes(data=True)] == \
- [(42, {"weight":10}), (13, {}), (99, {"weight": 10})]
+ def test_get_nodes_with_attributes(self, cty_test_graph2):
+ assert (cty_test_graph2.get_nodes_with_attributes()
+ == {42: {"weight":10}, 13: {}, 99: {"weight": 10}})
def test_edges(self, cty_test_graph2):
- assert [*cty_test_graph2.edges] == [(42, 99)]
+ assert cty_test_graph2.edges == ((42, 99),)
- def test_edges_with_data(self, cty_test_graph2):
- assert [*cty_test_graph2.edges(data=True)] == [(42, 99, {'distance': 3})]
+ def test_get_edges_with_attributes(self, cty_test_graph2):
+
+ assert (cty_test_graph2.get_edges_with_attributes()
+ == {(42, 99): {"distance": 3}})
def test_relabel_nodes(self, cty_test_graph2):
mapping = { 42: 41, 13: 12 , 99: 98}
@@ -136,7 +151,7 @@ class TestGraph:
assert not subgraph.has_node(13)
assert subgraph.has_node(42) and subgraph.has_node(99)
assert subgraph.has_edge(42,99)
-
+
def test_copy(self, cty_test_graph2):
assert cty_test_graph2.is_isomorphic(cty_test_graph2.copy())
assert id(cty_test_graph2) != id(cty_test_graph2.copy())
@@ -145,22 +160,93 @@ class TestGraph:
assert [*cty_test_graph2.get_isomorphic_mappings(cty_test_graph2)] == \
[{42: 42, 99: 99, 13: 13}, {99: 42, 42: 99, 13: 13}]
- def test_get_automorphic_mappings(self, cty_test_graph2):
- assert [*cty_test_graph2.get_automorphic_mappings()] == \
- [*cty_test_graph2.get_isomorphic_mappings(cty_test_graph2)]
-
+ def test_isomorphic_graphs_with_same_nodes_and_edges(self):
+ g1 = self._TestClass()
+ g1.add_node(42, weight=10)
+ g1.add_node(99, weight=10)
+ g1.add_edge(42, 99, distance=3)
+
+ g2 = self._TestClass()
+ g2.add_node(42, weight=10)
+ g2.add_node(99, weight=10)
+ g2.add_edge(42, 99, distance=3)
+
+ assert g1.is_isomorphic(g2)
+
+ def test_isomorphic_graphs_with_different_node_ids(self):
+ g1 = self._TestClass()
+ g1.add_node(1, weight=10)
+ g1.add_node(2, weight=10)
+ g1.add_edge(1, 2, distance=3)
+
+ g2 = self._TestClass()
+ g2.add_node('a', weight=10)
+ g2.add_node('b', weight=10)
+ g2.add_edge('a', 'b', distance=3)
+
+ assert g1.is_isomorphic(g2)
+
+ def test_non_isomorphic_graphs_due_to_different_edges(self):
+ g1 = self._TestClass()
+ g1.add_node(42, weight=10)
+ g1.add_node(99, weight=10)
+ g1.add_edge(42, 99, distance=3)
+
+ g2 = self._TestClass()
+ g2.add_node(42, weight=10)
+ g2.add_node(99, weight=10)
+ # Different edge attribute
+ g2.add_edge(42, 99, distance=4)
+
+ assert not g1.is_isomorphic(g2)
+
+ def test_non_isomorphic_graphs_due_to_different_nodes(self):
+ g1 = self._TestClass()
+ g1.add_node(42, weight=10)
+ g1.add_node(99, weight=10)
+
+ g2 = self._TestClass()
+ g2.add_node(42, weight=10)
+ # Different node and attributes
+ g2.add_node(100, weight=5)
+
+ assert not g1.is_isomorphic(g2)
+
+ def test_non_isomorphic_graphs_due_to_extra_edge(self):
+ g1 = self._TestClass()
+ g1.add_node(42, weight=10)
+ g1.add_node(99, weight=10)
+ g1.add_node(1, weight=1)
+ g1.add_edge(42, 99, distance=3)
+
+ g2 = self._TestClass()
+ g2.add_node(42, weight=10)
+ g2.add_node(99, weight=10)
+ g2.add_node(1, weight=1)
+ g2.add_edge(42, 99, distance=3)
+ # Additional edge in g2
+ g2.add_edge(1, 42, distance=3)
+
+ assert not g1.is_isomorphic(g2)
+
+ def nx_graph22(self):
+ nx_graph = nx.Graph()
+ nx_graph.add_node(42, weight=10)
+ nx_graph.add_node(13)
+ nx_graph.add_node(99, weight = 10)
+ nx_graph.add_edge(42, 99, distance=3)
+ return nx_graph
class TestUndirectedGraph(TestGraph):
- _TestClass = UndirectedGraph
- _directed = False
-
+ _TestClass:Type[UndirectedGraph] = UndirectedGraph
+
def test_connected_components(self, cty_test_graph2):
assert [cty_test_graph2.connected_components].sort() == [{42, 99}, {13}].sort()
-
-class TestCTYDiGraph(TestGraph):
- _TestClass = DiGraph
- _directed = True
-
+
+
+class TestDirectedGraph(TestGraph):
+ _TestClass:Type[DirectedGraph] = DirectedGraph
+
@pytest.fixture
def nx_test_graph(self):
nx_graph = nx.DiGraph()
@@ -175,146 +261,252 @@ class TestCTYDiGraph(TestGraph):
nx_graph.add_edge(42, 99, distance=3)
return nx_graph
+ def test_get_edge_attributes(self, cty_test_graph2):
+ assert cty_test_graph2.get_edge_attributes(42, 99) == {'distance': 3}
+ pytest.raises(KeyError, cty_test_graph2.get_edge_attributes, 99, 42)
+
def test_get_isomorphic_mappings(self, cty_test_graph2):
assert [*cty_test_graph2.get_isomorphic_mappings(cty_test_graph2)] == \
[{42: 42, 99: 99, 13: 13}]
def test_connectivity_matrix(self, cty_test_graph2):
- assert np.array_equal(cty_test_graph2.connectivity_matrix(),
+ assert np.array_equal(cty_test_graph2.connectivity_matrix(),
np.array([[0, 0, 1], [0, 0, 0], [0, 0, 0]], dtype=int))
-class TestMolGraph:
- _TestClass = MolGraph
-
+
+class TestMolGraph:
+ _TestClass:Type[MolGraph] = MolGraph
+
@pytest.fixture
- def test_mol_graph(self, enantiomer_geos):
- return self._TestClass.from_geometry_and_switchingfunction(enantiomer_geos[0])
+ def enantiomer_graph1(self, enantiomer_geos):
+ return self._TestClass.from_geometry(enantiomer_geos[0])
@pytest.fixture
- def test_mol_graph2(self, enantiomer_geos):
- return self._TestClass.from_geometry_and_switchingfunction(enantiomer_geos[1])
+ def enantiomer_graph2(self, enantiomer_geos):
+ return self._TestClass.from_geometry(enantiomer_geos[1])
@pytest.fixture
def water_graph(self, water_geo):
- return self._TestClass.from_geometry_and_switchingfunction(water_geo)
+ return self._TestClass.from_geometry(water_geo)
@pytest.fixture
- def test_empty_mol_graph(self):
+ def empty_mol_graph(self):
return self._TestClass()
@pytest.fixture
- def small_mol_graph(self):
- small_mol_graph = self._TestClass()
- small_mol_graph.add_atom(0, atom_type="C")
- small_mol_graph.add_atom(1, atom_type="H")
- small_mol_graph.add_atom(2, atom_type="O")
- small_mol_graph. add_bond(0,1, bond_order=1)
- return small_mol_graph
-
- def test_len(self, test_mol_graph):
- assert len(test_mol_graph) == 8
-
- def test_has_atom(self, test_mol_graph, test_empty_mol_graph):
- assert test_mol_graph.has_atom(1) is True
- assert test_empty_mol_graph.has_atom(1) is False
-
- def test_add_atom(self, test_empty_mol_graph, *args, **kwargs):
- test_empty_mol_graph.add_atom(0, atom_type = "H",*args, **kwargs)
- test_empty_mol_graph.add_atom(1, atom_type = PTOE["C"], *args, **kwargs)
- assert test_empty_mol_graph
-
- def test_remove_atom(self, test_mol_graph):
- test_mol_graph.remove_atom(0)
- assert test_mol_graph.has_atom(0) is False
-
- def test_has_bond(self, water_graph):
- assert water_graph.has_bond(0,2)
- assert water_graph.has_bond(0,1)
-
- def test_add_bond(self, test_mol_graph):
- test_mol_graph.add_bond(0,6)
- assert test_mol_graph.has_bond(0,6)
+ def mol_graph(self):
+ mol_graph = self._TestClass()
+ mol_graph.add_atom(0, atom_type="C")
+ mol_graph.add_atom(1, atom_type="H")
+ mol_graph.add_atom(2, atom_type="O")
+ mol_graph.add_bond(0,1, bond_order=1)
+ return mol_graph
+
+ @pytest.fixture
+ def chiral_product_geo1(self, file_in_testdata):
+ filepath = file_in_testdata("XYZ_files/disrot_reaction/(Z)-(4S)-3,4-Dichlor-2-pentene.xyz")
+ return Geometry.from_xyz_file(filepath)
+
+ @pytest.fixture
+ def chiral_product_graph1(self, chiral_product_geo1):
+ return self._TestClass.from_geometry(chiral_product_geo1)
+
+ @pytest.fixture
+ def chiral_product_geo2(self, file_in_testdata):
+ filepath = file_in_testdata("XYZ_files/conrot_reaction/(Z)-(4S)-3,4-Dichlor-2-pentene.xyz")
+ return Geometry.from_xyz_file(filepath)
+
+ @pytest.fixture
+ def chiral_product_graph2(self, chiral_product_geo2):
+ return self._TestClass.from_geometry(chiral_product_geo2)
+
+ @pytest.fixture
+ def chiral_reactant_geo(self, file_in_testdata):
+ filepath = file_in_testdata("XYZ_files/conrot_reaction/(2S,3S)-1,1-Dichlor-2,3-dimethylcyclopropane.xyz")
+ return Geometry.from_xyz_file(filepath)
+
+ @pytest.fixture
+ def chiral_reactant_graph(self, chiral_reactant_geo):
+ return self._TestClass.from_geometry(chiral_reactant_geo)
+
+ def test_len(self, enantiomer_graph1):
+ assert len(enantiomer_graph1) == 8
+
+ def test_add_atom(self, empty_mol_graph, *args, **kwargs):
+ empty_mol_graph.add_atom(0, atom_type = "H",*args, **kwargs)
+ empty_mol_graph.add_atom(1, atom_type = PTOE["C"], *args, **kwargs)
+ assert empty_mol_graph
+
+ def test_remove_atom(self, enantiomer_graph1):
+ enantiomer_graph1.remove_atom(0)
+ assert 0 not in enantiomer_graph1.atoms
+
+ def test_add_bond(self, enantiomer_graph1):
+ enantiomer_graph1.add_bond(0,6)
+ assert (0,6) in enantiomer_graph1.bonds
def test_remove_bond(self, water_graph):
water_graph.remove_bond(0,1)
- assert not water_graph.has_bond(0,1)
-
- def test_atoms(self, test_mol_graph):
- assert test_mol_graph.atoms() == [0,1,2,3,4,5,6,7]
-
- def test_bonds(self, small_mol_graph):
- assert small_mol_graph.bonds() == [(0,1)]
-
- def test_get_atom_attribute(self, small_mol_graph):
- assert small_mol_graph.get_atom_attribute(1, attr="atom_type") == PTOE["H"]
-
- def test_get_bond_attribute(self, small_mol_graph):
- assert small_mol_graph.get_bond_attribute(0, 1, attr="bond_order") == 1
-
- def test_set_atom_attribute(self, small_mol_graph):
- small_mol_graph.set_atom_attribute(1, attr="test_attr", value="test")
- assert small_mol_graph.get_atom_attribute(1, attr="test_attr") == "test"
- small_mol_graph.set_atom_attribute(1, attr="atom_type", value="He")
- assert small_mol_graph.get_atom_attribute(1, attr="atom_type") == PTOE["He"]
+ assert (0,1) not in water_graph.bonds
+
+ def test_atoms(self, enantiomer_graph1):
+ assert enantiomer_graph1.atoms == (0,1,2,3,4,5,6,7)
+
+ def test_bonds(self, mol_graph):
+ assert mol_graph.bonds == ((0,1),)
+
+ def test_get_atom_attribute(self, mol_graph):
+ assert mol_graph.get_atom_attribute(1, attr="atom_type") == PTOE["H"]
+
+ def test_get_bond_attribute(self, mol_graph):
+ assert mol_graph.get_bond_attribute(0, 1, attr="bond_order") == 1
+
+ def test_get_atom_attributes(self, mol_graph):
+ assert mol_graph.get_atom_attributes(1) == {"atom_type": PTOE["H"]}
+
+ def test_get_atoms_with_attributes(self, mol_graph):
+ assert mol_graph.get_atoms_with_attributes() == {0: {"atom_type": PTOE["C"]},
+ 1: {"atom_type": PTOE["H"]},
+ 2: {"atom_type": PTOE["O"]},}
+
+ def test_set_atom_attribute(self, mol_graph):
+ mol_graph.set_atom_attribute(1, attr="test_attr", value="test")
+ assert mol_graph.get_atom_attribute(1, attr="test_attr") == "test"
+ mol_graph.set_atom_attribute(1, attr="atom_type", value="He")
+ assert mol_graph.get_atom_attribute(1, attr="atom_type") == PTOE["He"]
with pytest.raises(ValueError):
- small_mol_graph.set_atom_attribute(1, attr="atom_type", value="test")
+ mol_graph.set_atom_attribute(1, attr="atom_type", value="test")
- def test_set_bond_attribute(self, small_mol_graph):
- small_mol_graph.set_bond_attribute(0, 1, attr="lengh", value="very_long")
- assert small_mol_graph.get_bond_attribute(0, 1, attr="lengh") == "very_long"
- small_mol_graph.set_bond_attribute(0, 1, attr="bond_order", value=13)
- assert small_mol_graph.get_bond_attribute(0, 1, attr="bond_order") == 13
+ def test_set_bond_attribute(self, mol_graph):
+ mol_graph.set_bond_attribute(0, 1, attr="lengh", value="very_long")
+ assert mol_graph.get_bond_attribute(0, 1, attr="lengh") == "very_long"
+ mol_graph.set_bond_attribute(0, 1, attr="bond_order", value=13)
+ assert mol_graph.get_bond_attribute(0, 1, attr="bond_order") == 13
with pytest.raises(ValueError):
- small_mol_graph.set_bond_attribute(0, 1, attr="bond_order", value= "test")
+ mol_graph.set_bond_attribute(0, 1, attr="bond_order", value= "test")
+
+ def test_delete_atom_attribute(self, mol_graph):
+ mol_graph.set_atom_attribute(1, attr="test_attr", value="test")
+ assert mol_graph.get_atom_attribute(1, attr="test_attr", default=None) is not None
+ mol_graph.delete_atom_attribute(1, attr="test_attr")
+ assert mol_graph.get_atom_attribute(1, attr="test_attr", default=None) is None
- def test_delete_atom_attribute(self, small_mol_graph):
- small_mol_graph.set_atom_attribute(1, attr="test_attr", value="test")
- small_mol_graph.delete_atom_attribute(1, attr="test_attr")
- with pytest.raises(Exception):
- small_mol_graph.get_atom_attribute(1, attr="test_attr")
+ def test_delete_bond_attribute(self, mol_graph):
+ mol_graph.delete_bond_attribute(0, 1, attr="bond_order")
+ assert mol_graph.get_bond_attribute(0, 1, attr="bond_oder", default=None) is None
- def test_delete_bond_attribute(self, small_mol_graph):
- small_mol_graph.delete_bond_attribute(0, 1, attr="bond_order")
- with pytest.raises(Exception):
- small_mol_graph.get_bond_attribute(0, 1, attr="bond_oder")
+ def test_get_bond_attributes(self, mol_graph):
+ assert mol_graph.get_bond_attributes(0, 1) == {"bond_order": 1}
- def test_connectivity_matrix(self, small_mol_graph):
- assert np.array_equal(small_mol_graph.connectivity_matrix(),
+ def test_get_bonds_with_attributes(self, mol_graph):
+ assert mol_graph.get_bonds_with_attributes() == {(0, 1): {"bond_order": 1}}
+
+ def test_connectivity_matrix(self, mol_graph):
+ assert np.array_equal(mol_graph.connectivity_matrix(),
np.array([[0, 1, 0], [1, 0, 0], [0, 0, 0]], dtype=int))
-
- def test_relabel_atoms(self, test_mol_graph):
+
+ def test_relabel_atoms(self, enantiomer_graph1):
mapping = { 0:15, 5:10, 3:99 }
- test_mol_graph.relabel_atoms(mapping, copy=False)
- assert all( test_mol_graph.has_atom(atom) for atom in mapping.values())
- assert all( not test_mol_graph.has_atom(atom) for atom in mapping.keys())
-
- def test_connected_components(self, small_mol_graph):
- assert [i for i in small_mol_graph.connected_components()] == [{0,1}, {2}]
-
- def test_subgraph(self, small_mol_graph):
- subgraph1 = small_mol_graph.subgraph([0,1])
- assert subgraph1.has_atom(1) and subgraph1.has_atom(0) \
- and subgraph1.has_bond(0,1) and not subgraph1.has_atom(2)
- subgraph2 = small_mol_graph.subgraph([1,2])
- assert subgraph2.has_atom(1) and subgraph2.has_atom(2) and \
- not subgraph2.has_bond(1,2) and not subgraph2.has_atom(0)
-
- def test_copy(self, test_mol_graph):
- copied_mol_graph = test_mol_graph.copy()
- assert id(copied_mol_graph) != id(test_mol_graph)
- assert id(copied_mol_graph._graph) != id(test_mol_graph._graph)
-
- def test_from_composed_molgraphs(self, water_graph, small_mol_graph, test_empty_mol_graph):
+ enantiomer_graph1.relabel_atoms(mapping, copy=False)
+ assert all( atom in enantiomer_graph1.atoms for atom in mapping.values())
+ assert all( atom not in enantiomer_graph1.atoms for atom in mapping.keys())
+
+ def test_relabel_atoms_copy(self, enantiomer_graph1):
+ mapping = { 0:15, 5:10, 3:99 }
+ new_graph = enantiomer_graph1.relabel_atoms(mapping, copy=True)
+ assert all( atom in new_graph.atoms for atom in mapping.values())
+ assert all( atom not in new_graph.atoms for atom in mapping.keys())
+
+ def test_connected_components(self, mol_graph):
+ assert [i for i in mol_graph.connected_components()] == [{0,1}, {2}]
+
+ def test_subgraph(self, mol_graph):
+ subgraph1 = mol_graph.subgraph([0,1])
+ assert (1 in subgraph1.atoms and 0 in subgraph1.atoms
+ and (0,1) in subgraph1.bonds and 2 not in subgraph1.atoms)
+ subgraph2 = mol_graph.subgraph([1,2])
+ assert (1 in subgraph2.atoms and 2 in subgraph2.atoms
+ and (1,2) not in subgraph2.bonds and 0 not in subgraph2.atoms)
+
+ def test_copy(self, enantiomer_graph1):
+ copied_mol_graph = enantiomer_graph1.copy()
+ assert id(copied_mol_graph) != id(enantiomer_graph1)
+ assert id(copied_mol_graph._graph) != id(enantiomer_graph1._graph)
+
+ def test_from_sparse_array(self, water_graph):
+ atom_types = [PTOE["H"], PTOE["H"], PTOE["O"]]
+ sp_arr = scipy.sparse.csr_matrix([[0, 0, 1], [0, 0, 1], [1, 1, 0]])
+ graph = self._TestClass.from_atom_types_and_bond_order_sparse_array(atom_types, sp_arr)
+ assert graph == water_graph
+
+ def test_get_isomorphic_mappings(self, water_graph, mol_graph):
+ assert [] == [i for i in mol_graph.get_isomorphic_mappings(water_graph)]
+ assert all(mapping in ({0: 0, 1: 1, 2: 2}, {0: 0, 2: 1, 1: 2})
+ for mapping in (i for i in water_graph.get_isomorphic_mappings(water_graph)))
+
+ def test_get_isomorphic_mappings_of_enantiomers(self, enantiomer_graph1, enantiomer_graph2):
+ assert 2 == len(list(enantiomer_graph1.get_isomorphic_mappings(enantiomer_graph2)))
+
+ def test_isomorphic_mappings_type_error(self, water_graph):
+ classes = {MolGraph}
+ classes.remove(self._TestClass)
+
+ for cls in classes:
+ other_cls_water_graph = cls(water_graph)
+ pytest.raises(TypeError, next, partial(water_graph.get_isomorphic_mappings,other_cls_water_graph))
+ pytest.raises(TypeError, next, partial(water_graph.get_subgraph_isomorphic_mappings,other_cls_water_graph))
+ pytest.raises(TypeError, next, partial(water_graph.get_subgraph_monomorphic_mappings,other_cls_water_graph))
+ pytest.raises(TypeError, next, partial(other_cls_water_graph.get_isomorphic_mappings,water_graph))
+ pytest.raises(TypeError, next, partial(other_cls_water_graph.get_subgraph_isomorphic_mappings,water_graph))
+ pytest.raises(TypeError, next, partial(other_cls_water_graph.get_subgraph_monomorphic_mappings,water_graph))
+
+ #def
+
+ def test_from_composed_molgraphs(self, water_graph, mol_graph, empty_mol_graph):
# composition with empty makes no difference
- comp_graph = self._TestClass.from_composed_molgraphs([water_graph, test_empty_mol_graph])
+ comp_graph = self._TestClass.from_composed_molgraphs([water_graph, empty_mol_graph])
assert comp_graph.atom_types == water_graph.atom_types
- assert comp_graph.atoms() == water_graph.atoms()
- assert comp_graph.bonds() == water_graph.bonds()
- # composition of two different mols of same size (water and CH+O), attributes are overwritten by small_mol_graph
- comp_graph = self._TestClass.from_composed_molgraphs([water_graph, small_mol_graph])
- assert comp_graph.atom_types == small_mol_graph.atom_types
- assert comp_graph.has_bond(0, 2) # from water_graph
- assert comp_graph.has_bond(0, 1) # from water_graph and small_mol_graph
- assert comp_graph.get_bond_attribute(0, 1, 'bond_order') == 1 # from small_mol_graph
-
+ assert comp_graph.atoms == water_graph.atoms
+ assert comp_graph.bonds == water_graph.bonds
+ # composition of two different mols of same size (water and CH+O), attributes are overwritten by mol_graph
+ comp_graph = self._TestClass.from_composed_molgraphs([water_graph, mol_graph])
+ assert comp_graph.atom_types == mol_graph.atom_types
+ assert (0, 2) in comp_graph.bonds # from water_graph
+ assert (0, 1) in comp_graph.bonds # from water_graph and mol_graph
+ assert comp_graph.get_bond_attribute(0, 1, 'bond_order') == 1 # from mol_graph
+
+ def test_from_composed_chiral_molgraphs(self, chiral_product_graph1, chiral_product_graph2):
+ relabel_mapping = {atom:atom+chiral_product_graph1.n_atoms
+ for atom in chiral_product_graph2.atoms}
+ chiral_product_graph2.relabel_atoms( relabel_mapping, copy=False)
+
+ combined = self._TestClass.from_composed_molgraphs([chiral_product_graph1, chiral_product_graph2])
+
+ assert combined.get_atoms_with_attributes() == \
+ chiral_product_graph1.get_atoms_with_attributes() | chiral_product_graph2.get_atoms_with_attributes()
+ assert combined.get_bonds_with_attributes() == \
+ chiral_product_graph1.get_bonds_with_attributes() | chiral_product_graph2.get_bonds_with_attributes()
+
+ def test_graph2mol_without_geo(self, water_graph):
+ rdmol = water_graph.to_mol(generate_bond_orders=True)
+ assert ([Atom.GetAtomicNum() for Atom in rdmol.GetAtoms()]
+ == [atom_type.atomic_nr for atom_type in water_graph.atom_types])
+ assert ( tuple((Bond.GetBeginAtomIdx(), Bond.GetEndAtomIdx()) for Bond in rdmol.GetBonds())
+ == water_graph.bonds)
+
+ def test_graph2mol_with_geo(self, water_graph, water_geo):
+ rdmol = water_graph.to_mol(generate_bond_orders=True, geos=[water_geo])
+ assert ([Atom.GetAtomicNum() for Atom in rdmol.GetAtoms()]
+ == [atom_type.atomic_nr for atom_type in water_graph.atom_types])
+ assert (tuple((Bond.GetBeginAtomIdx(), Bond.GetEndAtomIdx()) for Bond in rdmol.GetBonds())
+ == water_graph.bonds)
+ assert np.array_equal(rdmol.GetConformers()[0].GetPositions(), water_geo.coords)
+
+ def test_equality_relabeled_water(self, water_graph):
+ assert water_graph == water_graph.copy()
+ assert water_graph == water_graph.relabel_atoms({0:1, 1:0, 2:13})
+
+ def test_equality(self, chiral_product_graph1, chiral_product_graph2, chiral_reactant_graph):
+ assert chiral_product_graph1 == chiral_product_graph2
+ assert chiral_product_graph1 != chiral_reactant_graph != chiral_product_graph2
diff --git a/test/core/test_graph2mol.py b/test/core/test_graph2mol.py
deleted file mode 100644
index 283415c5e4f315d222c08a472097315f2b5c155a..0000000000000000000000000000000000000000
--- a/test/core/test_graph2mol.py
+++ /dev/null
@@ -1,25 +0,0 @@
-import numpy as np
-import pytest
-from chemtrayzer.core.graph import MolGraph
-from chemtrayzer.core._graph2mol import graph2mol
-
-
-@pytest.fixture
-def water_graph(water_geo):
- return MolGraph.from_geometry_and_switchingfunction(water_geo)
-
-def test_graph2mol_without_geo(water_graph):
- mol = graph2mol(water_graph, bond_orders=True)
- assert ([Atom.GetAtomicNum() for Atom in mol.GetAtoms()]
- == [atom_type.atomic_nr for atom_type in water_graph.atom_types])
- assert ( [(Bond.GetBeginAtomIdx(), Bond.GetEndAtomIdx()) for Bond in mol.GetBonds()]
- == water_graph.bonds())
-
-def test_graph2mol_with_geo(water_graph, water_geo):
- mol = graph2mol(water_graph, bond_orders=True, geos=[water_geo])
- assert ([Atom.GetAtomicNum() for Atom in mol.GetAtoms()]
- == [atom_type.atomic_nr for atom_type in water_graph.atom_types])
- assert ([(Bond.GetBeginAtomIdx(), Bond.GetEndAtomIdx()) for Bond in mol.GetBonds()]
- == water_graph.bonds())
- assert np.array_equal(mol.GetConformers()[0].GetPositions(), water_geo.coords)
-
diff --git a/test/core/test_lot.py b/test/core/test_lot.py
index 19e084a48802f2379264c7e96acd49f14224550d..a92768887da6a90184c8e51533caade79142af69 100644
--- a/test/core/test_lot.py
+++ b/test/core/test_lot.py
@@ -61,7 +61,7 @@ def test_dict2dataclass(expected_obj: MoreData, var: float):
data_dict = dataclasses.asdict(expected_obj)
actual_obj = _dict2dataclass(cls=MoreData, dict_obj=data_dict)
-
+
assert expected_obj == actual_obj
@@ -78,4 +78,3 @@ def test_dataclass2dict(obj, exclude_non_hash, exclude_defaults,
exclude_non_hash_fields=exclude_non_hash)
assert actual_dict == expected_dict
-
\ No newline at end of file
diff --git a/test/core/test_md.py b/test/core/test_md.py
index f61aec404d6093acc80fce12c75eeb09b8c67354..da5685e248f485fb338e69e4bf65f130e4891a57 100644
--- a/test/core/test_md.py
+++ b/test/core/test_md.py
@@ -3,12 +3,15 @@ import numpy as np
import pathlib
import pytest
from chemtrayzer.core.graph import MolGraph
-from chemtrayzer.core.md import MDMetadata, MDMolecule, Trajectory
+from chemtrayzer.core.md import MDMetadata, MDMolecule, Trajectory, XYZTrajectoryParser
from chemtrayzer.jobs.ams import AMSTrajectoryParser
+from chemtrayzer.core.lot import LevelOfTheory, QCMethod
+from chemtrayzer.core.md import MDMetadata, BoxType, BerendsenTStat, MDIntegrator
+
class TestTrajectory:
-
+
@pytest.fixture
def amstrajectory(self):
path = pathlib.Path(__file__).parent.parent / 'testdata' / 'AMS' / 'h2_o2.results' / 'ams.rkf'
@@ -44,7 +47,7 @@ class TestTrajectory:
assert traj.cell_volume(2) == pytest.approx(volumes[2])
class TestMDMolecule:
-
+
@pytest.fixture
def molgraph(self):
"""
@@ -74,3 +77,45 @@ class TestMDMolecule:
mdmol_2.start_frame = start_frame_2
mdmol_1.successors = [mdmol_2]
assert mdmol_1.end_frame() == start_frame_2
+
+
+
+class TestXYZTrajectoryParser:
+ def test_parse(self, file_in_testdata):
+ metadata = MDMetadata(level_of_theory=LevelOfTheory(method=QCMethod.GFN_xTB),
+ number_of_steps=10,
+ integration_method=MDIntegrator.VELOCITY_VERLET,
+ thermostat=BerendsenTStat(tau=101),
+ barostat=None,#BerendsenPStat(tau=102),
+ box_origin=(0, 0, 0),
+ box_type=BoxType.ORTHOGONAL,
+ box_vectors=np.array([(10, 0, 0), (0, 10, 0), (0, 0, 10)]),
+ periodic_boundary_conditions= (True, True, True),
+ sampling_frequency=5,
+ timestep=0.5,
+ temperature=314,
+ pressure=12345,)
+ parser = XYZTrajectoryParser(file_in_testdata("XYZ_files/orca_MEP_trj2.xyz"), metadata=metadata,)
+ assert np.allclose(parser.parse(n_steps=3).coords, np.array([[[-0.369931, 1.021135, -0.681051],
+ [-0.424285, 1.393509, 0.206383],
+ [0.566419, -1.294813, 0.025745],
+ [0.660371, -1.175182, 0.994292],
+ [-0.432575, 0.055351, -0.545369]],
+ [[-0.409356, 0.904963, -0.621991],
+ [-0.297841, 1.329008, 0.24923],
+ [0.546289, -1.11564, -0.054693],
+ [0.495113, -1.015235, 0.914082],
+ [-0.334204, -0.103095, -0.486628]],
+ [[-0.424829, 0.916311, -0.607119],
+ [-0.291258, 1.354114, 0.24888],
+ [0.492535, -1.051187, -0.084538],
+ [0.47022, -0.996081, 0.885989],
+ [-0.246669, -0.223157, -0.443212]]]))
+ assert np.allclose(parser.parse(n_steps=3).coords, np.array([[[-0.452134, 1.041834, -0.620061],
+ [-0.248791, 1.404979, 0.261681],
+ [0.54414, -0.957265, -0.089014],
+ [0.420514, -1.012128, 0.869429],
+ [-0.263729, -0.47742, -0.422036]]]))
+ pytest.raises(StopIteration, parser.parse, n_steps=4)
+
+
diff --git a/test/engine/test_cmdtools.py b/test/engine/test_cmdtools.py
index 05b6dd28504463dff059f38a96d4d92e84773291..85180ef325795557f710eb15de588d8984de1051 100644
--- a/test/engine/test_cmdtools.py
+++ b/test/engine/test_cmdtools.py
@@ -27,7 +27,7 @@ class InvestigationMock(Investigation):
self.result = Investigation.Result()
class TestCommandLineInterface:
-
+
@pytest.fixture
def jobsystem(self):
''':return: a mocked job system that triggers a job finished events on
@@ -50,7 +50,7 @@ class TestCommandLineInterface:
def trigger_on_three_calls():
jobsys.__counter__ += 1
if jobsys.__counter__ >= 3:
-
+
job: DummyJob = jobsys.jobs[0]
job.finish_successfully()
jobsys.refresh.side_effect = trigger_on_three_calls
@@ -81,15 +81,15 @@ class TestCommandLineInterface:
# this side effect is called when the investigation is created
def extract_my_var_from_config(context, config, cmd_args):
self.my_var = config.my_var
- # return the object in the mock's return_value attribute:
+ # return the object in the mock's return_value attribute:
return DEFAULT
# replace the function to create an investigation which is called when
# starting the CLI
cli.create_investigation.side_effect = extract_my_var_from_config
-
+
cli.start(argv=['some_file.py', str(tmp_path/'workspace'),
- '--restart',
+ '--restart',
'--config', f'{str(tmp_path/"config.py")}'])
cli.create_investigation.assert_called_once()
@@ -106,15 +106,15 @@ class TestCommandLineInterface:
def extract_my_var_from_config(context, config, cmd_args):
assert isinstance(config, dict)
self.my_var = config['my_var']
- # return the object in the mock's return_value attribute:
+ # return the object in the mock's return_value attribute:
return DEFAULT
# replace the function to create an investigation which is called when
# starting the CLI
cli.create_investigation.side_effect = extract_my_var_from_config
-
+
cli.start(argv=['some_file.py', str(tmp_path/'workspace'),
- '--restart',
+ '--restart',
'--config', f'{str(tmp_path/"config.toml")}'])
cli.create_investigation.assert_called_once()
@@ -125,7 +125,7 @@ class TestCommandLineInterface:
with patch('chemtrayzer.engine.cmdtools.sleep'):
cli.start(argv=['some_file.py', str(tmp_path), '--wait'])
- # since the job system is mocked, the job will finish after
+ # since the job system is mocked, the job will finish after
# jobsystem.refresh has been called thrice
cli.postprocessing.assert_called_once()
cli.create_jobsystem.assert_called_once()
@@ -186,13 +186,13 @@ class TestDict2Dataclass:
assert a.c == set()
assert not hasattr(a, 'd')
assert not hasattr(a, 'e')
-
+
def test_dict2dataclass_raises_on_wrong_type(self):
d = {'a': '1'} # string
with pytest.raises(TypeConversionError):
dict2dataclass(d, TestDict2Dataclass.A)
-
+
def test_dict2dataclass_raises_when_field_not_in_dict(self):
d = {'b': 3, 'c': {1, 2, 3}, 'd': 3.0, 'e': 3}
@@ -226,7 +226,7 @@ class TestDict2Dataclass:
# ignore aliases that are not in dict, but use other
# class for nested
aliases={'nested': {'x': 'a', 'y': 'b', 'z': 'c', '__type__': TestDict2Dataclass.APlus}})
-
+
assert b.nested.a == 1
assert b.nested.b == 3
assert b.nested.c == set()
diff --git a/test/engine/test_event.py b/test/engine/test_event.py
index daf8cc34bf22b32f059846883ac106e6a36fd8a2..5d8b68abf26615355bb8066115bd51f2af876cfa 100644
--- a/test/engine/test_event.py
+++ b/test/engine/test_event.py
@@ -26,9 +26,9 @@ class TestEvents:
great_listener1 = RememberingListener()
great_listener2 = RememberingListener()
- # register two listeners to same event
+ # register two listeners to same event
# register another one to a different event
- handler.register_listener(horrible_listener, event_type=Event,
+ handler.register_listener(horrible_listener, event_type=Event,
spec='Something horrible happened!')
handler.register_listener(great_listener1, great_event1)
handler.register_listener(great_listener2, great_event2)
@@ -37,7 +37,7 @@ class TestEvents:
handler.trigger(Event('Something horrible happened!'))
handler.trigger(Event('Something great happened!'))
- horrible_listener.events == ['Something horrible happened!',
+ horrible_listener.events == ['Something horrible happened!',
'Something horrible happened!']
great_listener1.events == ['Something great happened!']
great_listener2.events == ['Something great happened!']
@@ -48,7 +48,7 @@ class TestEvents:
handler.register_listener(ThrowingListener(), event)
- with pytest.raises(Exception,
+ with pytest.raises(Exception,
match='I was notified about this: nothing'):
handler.trigger(event)
@@ -76,7 +76,7 @@ class TestEvents:
assert dispatcher._rev_listeners == {
listens_to_1_and_2: [(Event, '1'), (Event, '2')],
- listens_to_1_and_3: [(Event, '1'), (Event, '3')],
+ listens_to_1_and_3: [(Event, '1'), (Event, '3')],
}
assert dispatcher._listeners == {
(Event, '1'): [listens_to_1_and_2, listens_to_1_and_3],
@@ -84,9 +84,9 @@ class TestEvents:
(Event, '3'): [listens_to_1_and_3]
}
- dispatcher.deregister_listener(listens_to_1_and_2, event_type=Event,
+ dispatcher.deregister_listener(listens_to_1_and_2, event_type=Event,
spec='2')
-
+
assert (Event,'2') not in dispatcher._listeners
assert (Event,'2') not in dispatcher._rev_listeners[listens_to_1_and_2]
# event1 should still be there!
diff --git a/test/engine/test_investigations.py b/test/engine/test_investigations.py
index 40f2592061cdadb1c75c964cd6797fd3dc58018b..d5ba81906aef0fd22d7e28bd121d7c0c3c946606 100644
--- a/test/engine/test_investigations.py
+++ b/test/engine/test_investigations.py
@@ -4,9 +4,10 @@ from pathlib import Path
from typing import Callable, Iterable, Union
from unittest.mock import MagicMock, Mock, patch
+from chemtrayzer.engine.errors import ProgrammingError
import pytest
from chemtrayzer.engine._event import Event, EventDispatcher, Listener
-from chemtrayzer.engine._submittable import ErrorCausedFailure, ProgrammingError
+from chemtrayzer.engine._submittable import ErrorCausedFailure
from chemtrayzer.engine.investigation import (
BatchInvestigation,
Investigation,
@@ -38,7 +39,7 @@ class EmptyInvestigation(Investigation):
class DummyListener(Listener):
'''
- Implements a dummy listener that just remembers all events it was notified
+ Implements a dummy listener that just remembers all events it was notified
about
'''
def __init__(self) -> None:
@@ -76,7 +77,7 @@ def mock_job_system():
job_id = set_job_id_and_state(job)
register_listener(job_id, listener)
return job_id
-
+
def get_job_by_id(id):
nonlocal jobs
return jobs[id]
@@ -94,7 +95,7 @@ def inves_context(mock_job_system, tmp_path):
jobsystem=mock_job_system,
fail_deadly=True)
- # mock the Pickler, so that nothing is ever pickled after test execution
+ # mock the Pickler, so that nothing is ever pickled after test execution
# to speed up things and b/c some mocks cannot be pickled
with patch('chemtrayzer.engine.investigation.PickyPickler'):
with context:
@@ -208,7 +209,7 @@ class TestInvestigationQueue:
inves2_node: {inves1_node}}
queue._unsubscribe_from_job.assert_called_with(0)
assert queue._not_blocked == {2}
-
+
# let investigation 2 finish
inves2.is_finished = True
queue.update(_InvestigationStateChanged(
@@ -276,7 +277,7 @@ class TestInvestigationQueue:
inves3_node: {inves1_node}}
queue._unsubscribe_from_inves.assert_called_with(2)
assert queue._not_blocked == {3}
-
+
# let investigation 3 finish
inves3.is_finished.return_value = True
queue.update(_InvestigationStateChanged(
@@ -285,7 +286,7 @@ class TestInvestigationQueue:
assert queue._graph == {inves1_node: set()}
queue._unsubscribe_from_inves.assert_called_with(3)
- assert queue._not_blocked == {1}
+ assert queue._not_blocked == {1}
@@ -305,7 +306,7 @@ class TestInvestigationQueue:
queue.update(_InvestigationStateChanged(
inves=inves1,
new_state=State.SUCCESSFUL))
-
+
def test_last_investigation_logs_failure_traceback(self):
# if an investigation on which no other is waiting fails, the failure
@@ -373,7 +374,7 @@ class TestInvestigation:
def test_wait_for_one(self, inves_factory, mock_job: Job,
inves_context):
'''
- Tests if the next step is called after a single observable that the
+ Tests if the next step is called after a single observable that the
investigation waits for notifies it
'''
inves: DummyInvestigation = inves_factory([mock_job])
@@ -401,7 +402,7 @@ class TestInvestigation:
def test_wait_for_two(self, mock_job: Job, inves_factory, inves_context):
'''
Tests if the next step is called with the correct arguments after two
- waitables notify the invetigation
+ waitables notify the invetigation
'''
inves2: DummyInvestigation = inves_factory()
inves2.add_step(inves2.finish_successfully)
@@ -410,7 +411,7 @@ class TestInvestigation:
inves1.add_step(inves1.wait_forever)
inves1.add_step(inves1.do_nothing)
- # it will submit inves2 and mock_job. The first one will finish
+ # it will submit inves2 and mock_job. The first one will finish
# immediately
inves_context.inves_mgr.submit(inves1)
@@ -430,8 +431,8 @@ class TestInvestigation:
mock_job: Job, inves_factory, inves_context):
'''
Tests if the next step is called with the correct arguments after two
- waitables notify the invetigation. The order with which the two
- waitables notify is the reverse order that they were added as
+ waitables notify the invetigation. The order with which the two
+ waitables notify is the reverse order that they were added as
waitables to the investigation
'''
inves2: DummyInvestigation = inves_factory()
@@ -440,7 +441,7 @@ class TestInvestigation:
inves1.add_step(inves1.submit_waitables)
inves1.add_step(inves1.finish_successfully)
- # It will first submit mock_job, then inves2. The latter will finish
+ # It will first submit mock_job, then inves2. The latter will finish
# immediately
inves_context.inves_mgr.submit(inves1)
@@ -449,7 +450,7 @@ class TestInvestigation:
# fire event to simulate that the job finished
mock_job.finish_successfully()
-
+
# second step now also called with the mock job as argument
assert inves1.history == [
('submit_waitables', ()),
@@ -486,7 +487,7 @@ class TestInvestigation:
def register_state_changed_listeners(self, dummy_listener):
dispatcher = EventDispatcher()
dispatcher.register_listener(dummy_listener,
- event_type=_InvestigationStateChanged,
+ event_type=_InvestigationStateChanged,
spec=_InvestigationStateChanged.gen_spec(
inves_id=0, new_state=State.SUCCESSFUL
))
@@ -601,7 +602,7 @@ class TestInvestigation:
inves = inves_factory()
inves.add_step(inves.raise_error)
- with pytest.raises(InvestigationError, match='Hi, I am an error :\)'):
+ with pytest.raises(InvestigationError, match=r'Hi, I am an error :\)'):
inves_context.inves_mgr.submit(inves)
class TestInvestigationManager:
@@ -645,7 +646,7 @@ class TestInvestigationManager:
assert actual == expected
assert len(mgr.get_investigation_by_target('unkown target')) == 0
-
+
def test_get_by_target_and_type(
self,
@@ -690,7 +691,7 @@ class TestInvestigationContext:
inves1.add_step(inves1.submit_waitables)
inves1.add_step(inves1.finish_successfully)
inves1.name = 'Karl'
-
+
# now inves1 is waiting for inves2 and mock_job_1 and inves2 is
# waiting for mock_job_2
context.inves_mgr.submit(inves1)
@@ -735,7 +736,7 @@ class TestInvestigationContext:
def test_context_manager_not_stored(self,
mock_job_system, tmp_path, inves_factory):
cm = EmptyContextManager()
-
+
inves: DummyInvestigation = inves_factory()
inves.add_step(inves.finish_successfully)
@@ -743,7 +744,7 @@ class TestInvestigationContext:
Path(tmp_path)/'investigation.pickle',
jobsystem=mock_job_system,
context_mgrs={'lorem ipsum': cm})
-
+
cm.special_member = 42
with context:
@@ -752,7 +753,7 @@ class TestInvestigationContext:
inves.cm = context['lorem ipsum']
inves_id = context.inves_mgr.submit(inves)
-
+
assert inves.cm.special_member == 42
# Now change the value. The investigation is now serialized, and changes
@@ -815,4 +816,3 @@ class TestCaseFailedDummyBatchInvestigation(InvestigationTestCase):
assert inves.result.results_list[0].answer == str(42)
assert inves.result.success_list[0] is False
assert inves.result.success_list[1] is False
-
diff --git a/test/engine/test_jobsystem.py b/test/engine/test_jobsystem.py
index 3bf7ce372f8d52d9cdbc0269f68540f6d38c77a3..bc16f9bbcf65eb5d89fb7537daea17633c29a9ee 100644
--- a/test/engine/test_jobsystem.py
+++ b/test/engine/test_jobsystem.py
@@ -8,9 +8,10 @@ from subprocess import CompletedProcess
import sys
from unittest.mock import MagicMock, Mock, mock_open, patch
+from chemtrayzer.engine.testing import DummyJob
import pytest
-from chemtrayzer.engine.jobsystem import _JobFinishedEvent, JobSystem, JobTemplate, Memory
+from chemtrayzer.engine.jobsystem import _JobFinishedEvent, BlockingJobSystem, NonzeroExitCodeFailure, SlurmJobSystem, JobTemplate, Memory, JobSystem, TimeoutFailure
from chemtrayzer.engine._submittable import State
from chemtrayzer.engine._event import EventDispatcher
@@ -21,11 +22,11 @@ class TestJobTemplate:
job_attrs = {'test': 'test', 'more': 'TestyMcTestFace', 'even_more': 'some string with\nwhitepsace'}
job = Mock()
job.configure_mock(**job_attrs)
- cmd_tmpl = '${test}, ${more}'
+ cmd_tmpl = '${test}, ${more}'
input_tmpls = {
'filename.inp' : '${test}',
'other_file': 'stuff:${even_more}'
- }
+ }
cmd = 'test, TestyMcTestFace'
file_content = {
'filename.inp' : 'test',
@@ -187,16 +188,47 @@ class TestPythonJob:
assert job_result['reason'] is not None
assert not is_sucessfull
-class TestJobSystem:
+class TestSlurmJobSystem:
@pytest.fixture
- def patch_subprocess(self):
+ def patch_subprocess(self, sacct_output_lines):
+ curr_slurm_id = 1234
+
+ def run_side_effect(*args, **kwargs):
+ if args[0].startswith('seff'):
+ output = (
+ 'Job ID: 1234\n'
+ 'Cluster: rcc\n'
+ 'User/Group: chemtrayzer\n'
+ 'State: RUNNING\n'
+ 'Nodes: 3\n'
+ 'Cores per node: 10\n'
+ 'CPU Utilized: 42-12:34:56\n'
+ 'CPU Efficiency: 9.54% of 36-00:44:48 core-walltime\n'
+ 'Job Wall-clock time: 00:00:22\n'
+ 'Memory Utilized: 5.12 MB (estimated maximum)\n'
+ 'Memory Efficiency: 0.00% of 2.00 MB (1.00 MB/core)\n'
+ )
+ return MagicMock(spec=CompletedProcess,
+ stdout=bytes(output, encoding='utf-8')
+ )
+ elif args[0].startswith('sacct'):
+ return MagicMock(
+ spec=CompletedProcess,
+ stdout=bytes('\n'.join(sacct_output_lines),
+ encoding='utf-8'))
+ else:
+ # sbatch was called -> expect slurm_id in return
+ nonlocal curr_slurm_id
+ slurm_id = curr_slurm_id
+ curr_slurm_id += 1
+ return MagicMock(spec=CompletedProcess,
+ stdout=bytes(f'{slurm_id}\n',
+ encoding='utf-8'))
+
with patch('chemtrayzer.engine.jobsystem.subprocess') as mock:
- mock.run.return_value = MagicMock(spec=CompletedProcess,
- # stdout contains slurm id
- stdout=bytes('1234\n',
- encoding='utf-8'))
- yield mock
+ mock.run.side_effect = run_side_effect
+ yield mock
@pytest.mark.parametrize('td, td_str', [
(timedelta(hours=25), '01-01:00:00'),
@@ -211,11 +243,11 @@ class TestJobSystem:
@pytest.mark.parametrize('mock_job_attr, account, sbatch_content', [
( # test case: no account, single line command
{
- 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(140),
+ 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(140),
'runtime': timedelta(hours=3, minutes=10), 'account': None,
'name':'Test', 'state': State.PENDING, 'command': 'simple command', 'id': None
},
- None,
+ None,
('#!/bin/bash\n'
'#SBATCH --job-name="Test"\n'
'#SBATCH --error=log.err.%j\n'
@@ -235,12 +267,12 @@ class TestJobSystem:
),
( # test case: use job system account
{
- 'n_tasks': 0, 'n_cpus': 2, 'memory': Memory(2, Memory.UNIT_GB),
- 'runtime': timedelta(days=3,hours=3,minutes=10),
+ 'n_tasks': 0, 'n_cpus': 2, 'memory': Memory(2, Memory.UNIT_GB),
+ 'runtime': timedelta(days=3,hours=3,minutes=10),
'account': None, 'state': State.PENDING,
'name':'Test', 'command': 'multi line\ncommand\n', 'id': None
},
- 'job_system_account',
+ 'job_system_account',
('#!/bin/bash\n'
'#SBATCH --job-name="Test"\n'
'#SBATCH --error=log.err.%j\n'
@@ -261,11 +293,11 @@ class TestJobSystem:
),
( # test case: job account different from job system's account
{
- 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(10, Memory.UNIT_KB),
+ 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(10, Memory.UNIT_KB),
'runtime': timedelta(minutes=10), 'account': 'job_account',
'name':'Test', 'state': State.PENDING, 'command': 'simple command', 'id': None
},
- 'job_system_account',
+ 'job_system_account',
('#!/bin/bash\n'
'#SBATCH --job-name="Test"\n'
'#SBATCH --error=log.err.%j\n'
@@ -288,14 +320,14 @@ class TestJobSystem:
tmp_path, patch_subprocess, mock_job_factory):
job = mock_job_factory(**mock_job_attr)
- with JobSystem(tmp_path, account) as sys:
+ with SlurmJobSystem(tmp_path, account) as sys:
id = sys.submit(job)
# assert assignment of id for job
assert id == 1
# assert that id has also been assigned to the job
assert job.id == 1
-
+
# assert that input was generated
job_path = os.path.abspath(os.path.join(tmp_path, '00001')) # id = 1
job.assert_gen_input_called_once_with(job_path)
@@ -303,36 +335,36 @@ class TestJobSystem:
# assert that job was submitted with job file
sh_filename = f'job_{job.name:s}.sh'
patch_subprocess.run.assert_called_once_with(f'sbatch --parsable '
- f'"{sh_filename}"',
- capture_output=True,
+ f'"{sh_filename}"',
+ capture_output=True,
check=True,
shell=True, cwd=job_path)
- # assert that job file was created correctly
+ # assert that job file was created correctly
sh_path = os.path.join(job_path, sh_filename)
with open(sh_path, 'r') as sh_file:
assert sh_file.read() == sbatch_content
# assert state change
assert job.is_running
-
- def test_submit_returns_unique_ids(self, patch_subprocess, tmp_path,
+
+ def test_submit_returns_unique_ids(self, patch_subprocess, tmp_path,
mock_job_factory):
# set up multiple jobs (as Mock), two of which have the same name
job_attrs = [
{
- 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(140),
+ 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(140),
'runtime': timedelta(hours=3,minutes=10), 'account': None,
'name':'same name', 'command': 'simple command'
},
{
- 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(140),
+ 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(140),
'runtime': timedelta(hours=3,minutes=10), 'account': None,
'name':'other name', 'command': 'simple command'
},
{
- 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(140),
+ 'n_tasks': 3, 'n_cpus': 2, 'memory': Memory(140),
'runtime': timedelta(hours=3,minutes=10), 'account': None,
'name':'same name', 'command': 'simple command'
}]
@@ -341,8 +373,8 @@ class TestJobSystem:
for attrs in job_attrs:
jobs.append(mock_job_factory(**attrs))
-
- with JobSystem(tmp_path) as sys:
+
+ with SlurmJobSystem(tmp_path) as sys:
id0 = sys.submit(jobs[0])
id1 = sys.submit(jobs[1])
id2 = sys.submit(jobs[2])
@@ -351,29 +383,29 @@ class TestJobSystem:
assert id1 == 2
assert id2 == 3
- def test_submit_saves_slurm_id(self, patch_subprocess, tmp_path,
- mock_job_factory):
- job = mock_job_factory()
+ # def test_submit_saves_slurm_id(self, patch_subprocess, tmp_path,
+ # mock_job_factory):
+ # job = mock_job_factory()
- with JobSystem(tmp_path) as sys:
- sys.submit(job)
+ # with SlurmJobSystem(tmp_path) as sys:
+ # sys.submit(job)
- with open(tmp_path/JobSystem._SLURM_IDS_FILE) as fp:
- slurm_ids = {
- job_id: slurm_id
- for job_id, slurm_id in json.load(fp)}
+ # with open(tmp_path/SlurmJobSystem._SLURM_IDS_FILE) as fp:
+ # slurm_ids = {
+ # job_id: slurm_id
+ # for job_id, slurm_id in json.load(fp)}
- assert slurm_ids == {job.id: '1234'}
+ # assert slurm_ids == {job.id: '1234'}
-
- def test_submit_saves_slurm_id(self, patch_subprocess, tmp_path,
+
+ def test_submit_saves_slurm_id(self, patch_subprocess, tmp_path,
mock_job_factory):
job_a = mock_job_factory()
job_b = mock_job_factory()
job_c = mock_job_factory()
- with JobSystem(tmp_path) as sys:
+ with SlurmJobSystem(tmp_path) as sys:
id_a = sys.submit(job_a)
id_b = sys.submit(job_b, wait_for=[id_a])
# manually overwrite some ids to have different ones
@@ -386,42 +418,56 @@ class TestJobSystem:
patch_subprocess.run.assert_any_call(
f'sbatch --parsable --dependency=afterburstbuffer:1234'
f' "{sh_filename}"', capture_output=True, shell=True, check=True, cwd=job_path)
-
+
sh_filename = f'job_{job_c.name:s}.sh'
job_path = os.path.abspath(os.path.join(tmp_path, f'{id_c:05d}'))
patch_subprocess.run.assert_called_with(
f'sbatch --parsable --dependency=afterburstbuffer:1234,1235'
f' "{sh_filename}"', capture_output=True, shell=True, check=True, cwd=job_path)
-
+
@pytest.fixture
def job_system(self, tmp_path):
- with JobSystem(tmp_path) as sys:
+ with SlurmJobSystem(tmp_path) as sys:
yield sys
@pytest.fixture
- def add_aborted_job(self, job_system: JobSystem, patch_subprocess,
- collecting_listener, mock_job_factory):
+ def sacct_output_lines(self):
+ # use a list, since it is mutable and can be modified by other fixtures
+ return ['JobID|State']
+
+ @pytest.fixture
+ def add_aborted_job(self, job_system: SlurmJobSystem, patch_subprocess,
+ collecting_listener, mock_job_factory, sacct_output_lines):
+
'adds job that was aborted by SLURM and a directory to job_system'
job = mock_job_factory(parse_result_state=State.FAILED)
job_id = job_system.submit(job)
+ slurm_id = job_system._slurm_ids[job_id]
+ sacct_output_lines.append(f'{slurm_id}|CANCELLED')
+ sacct_output_lines.append(f'{slurm_id}.batch|CANCELLED')
+ sacct_output_lines.append(f'{slurm_id}.external|CANCELLED')
# create file that indicates the job was aborted by SLURM
- open(os.path.join(job_system.get_job_dir(job_id),
+ open(os.path.join(job_system.get_job_dir(job_id),
f'job.{job_id:d}.aborted'), 'w').close()
return job, job_id
@pytest.fixture
- def add_running_job(self, job_system, patch_subprocess, mock_job_factory):
+ def add_running_job(self, job_system, patch_subprocess, mock_job_factory, sacct_output_lines):
'''adds job that is still running to job_system and creates a directory
for it
'''
job = mock_job_factory()
job_id = job_system.submit(job)
-
+ slurm_id = job_system._slurm_ids[job_id]
+ sacct_output_lines.append(f'{slurm_id}|RUNNING')
+ sacct_output_lines.append(f'{slurm_id}.batch|RUNNING')
+ sacct_output_lines.append(f'{slurm_id}.external|RUNNING')
+
# no special files needed for a job that is still running
# return the version of the job that is in the database
@@ -430,7 +476,7 @@ class TestJobSystem:
return job, job_id
@pytest.fixture
- def add_successful_job(self, job_system, patch_subprocess, mock_job_factory):
+ def add_successful_job(self, job_system, patch_subprocess, mock_job_factory, sacct_output_lines):
'''adds job that finished successfully to job_system and creates a
directory for it
'''
@@ -438,7 +484,11 @@ class TestJobSystem:
name='successful')
job_id = job_system.submit(job)
-
+ slurm_id = job_system._slurm_ids[job_id]
+ sacct_output_lines.append(f'{slurm_id}|COMPLETED')
+ sacct_output_lines.append(f'{slurm_id}.batch|COMPLETED')
+ sacct_output_lines.append(f'{slurm_id}.external|COMPLETED')
+
# create file that indicates the job finished
open(os.path.join(job_system.get_job_dir(job_id),
f'job.{job_id:d}.finished'), 'w').close()
@@ -446,23 +496,28 @@ class TestJobSystem:
return job, job_id
@pytest.fixture
- def add_failed_job(self, job_system, patch_subprocess, mock_job_factory):
+ def add_failed_job(self, job_system: SlurmJobSystem, patch_subprocess, mock_job_factory,
+ sacct_output_lines):
'''adds job that failed to job_system and creates a
directory for it
'''
job = mock_job_factory(parse_result_state=State.FAILED)
job_id = job_system.submit(job)
-
+ slurm_id = job_system._slurm_ids[job_id]
+ sacct_output_lines.append(f'{slurm_id}|COMPLETED')
+ sacct_output_lines.append(f'{slurm_id}.batch|COMPLETED')
+ sacct_output_lines.append(f'{slurm_id}.external|COMPLETED')
+
# create file that indicates the job was aborted by SLURM
- open(os.path.join(job_system.get_job_dir(job_id),
+ open(os.path.join(job_system.get_job_dir(job_id),
f'job.{job_id:d}.finished'), 'w').close()
return job, job_id
- def test_refresh(self, job_system, add_aborted_job, add_successful_job,
- add_running_job, add_failed_job, tmp_path):
+ def test_refresh(self, job_system, add_aborted_job, add_successful_job,
+ add_running_job, add_failed_job, tmp_path, patch_subprocess):
_, aborted_id = add_aborted_job
_, successful_id = add_successful_job
_, running_id = add_running_job
@@ -470,7 +525,7 @@ class TestJobSystem:
job_system.refresh()
- # get the new versions of the job objects that are stored in the
+ # get the new versions of the job objects that are stored in the
# jobsystems' database
aborted_job = job_system.get_job_by_id(aborted_id)
successful_job = job_system.get_job_by_id(successful_id)
@@ -519,23 +574,25 @@ class TestJobSystem:
assert jobs[0].n_tasks == 0
assert jobs[1].n_tasks == 1
- def test_get_running(self, job_system, add_running_job, add_successful_job):
+ def test_get_running(self, job_system, add_running_job, add_successful_job,
+ patch_subprocess):
job_system.refresh()
- running = job_system.get_running()
+ running = job_system.get_running()
_, job_id = add_running_job
assert len(running) == 1
assert (running[0]).id == job_id
- def test_refresh_notifies_on_state_change_to_aborted(self,
- job_system: JobSystem, add_aborted_job, collecting_listener):
+ def test_refresh_notifies_on_state_change_to_aborted(self,
+ job_system: SlurmJobSystem, add_aborted_job, collecting_listener,
+ patch_subprocess):
job, job_id = add_aborted_job
- EventDispatcher().register_listener(collecting_listener,
+ EventDispatcher().register_listener(collecting_listener,
event_type=_JobFinishedEvent, spec=str(job_id))
# this function is called when job.notify_listeners() is called:
- def assert_job_aborted(event: _JobFinishedEvent):
+ def assert_job_aborted(event: _JobFinishedEvent):
job = event.job
assert job.is_failed
assert job_id in job_system._job_db.list_jobs(
@@ -552,14 +609,14 @@ class TestJobSystem:
_JobFinishedEvent(job_id, job)
)
- def test_refresh_notifies_on_state_change_to_successful(self, job_system,
- add_successful_job, collecting_listener):
+ def test_refresh_notifies_on_state_change_to_successful(self, job_system,
+ add_successful_job, collecting_listener, patch_subprocess):
job, job_id = add_successful_job
- EventDispatcher().register_listener(collecting_listener,
+ EventDispatcher().register_listener(collecting_listener,
event_type=_JobFinishedEvent, spec=str(job_id))
# this function is called when job.notify_listeners() is called:
- def assert_job_successful(event: _JobFinishedEvent):
+ def assert_job_successful(event: _JobFinishedEvent):
job = event.job
assert job.is_successful
assert job_id in job_system._job_db.list_jobs(
@@ -576,15 +633,15 @@ class TestJobSystem:
_JobFinishedEvent(job_id, job)
)
- def test_refresh_notifies_on_state_change_to_failed(self, job_system,
- add_failed_job, collecting_listener):
+ def test_refresh_notifies_on_state_change_to_failed(self, job_system,
+ add_failed_job, collecting_listener, patch_subprocess):
job, job_id = add_failed_job
- EventDispatcher().register_listener(collecting_listener,
+ EventDispatcher().register_listener(collecting_listener,
event_type=_JobFinishedEvent, spec=str(job_id))
# this function is called when job.notify_listeners() is called:
- def assert_job_failed(event: _JobFinishedEvent):
- job = event.job
+ def assert_job_failed(event: _JobFinishedEvent):
+ job = event.job
assert job.is_failed
assert job_id in job_system._job_db.list_jobs(
state=State.FAILED
@@ -600,15 +657,155 @@ class TestJobSystem:
_JobFinishedEvent(job_id, job)
)
- def test_refresh_does_not_notify_if_job_still_running(self, job_system,
- add_running_job, collecting_listener):
+ def test_refresh_does_not_notify_if_job_still_running(self, job_system,
+ add_running_job, collecting_listener, patch_subprocess):
job, job_id = add_running_job
- EventDispatcher().register_listener(collecting_listener,
+ EventDispatcher().register_listener(collecting_listener,
event_type=_JobFinishedEvent, spec=str(job_id))
job_system.refresh()
collecting_listener.assert_update_not_called()
+ def test_resources(self, job_system, add_aborted_job, add_successful_job,
+ add_failed_job, tmp_path, patch_subprocess):
+ _, aborted_id = add_aborted_job
+ _, successful_id = add_successful_job
+ _, failed_id = add_failed_job
+
+ job_system.refresh()
+
+ # get the new versions of the job objects that are stored in the
+ # jobsystems' database
+ aborted_job = job_system.get_job_by_id(aborted_id)
+ successful_job = job_system.get_job_by_id(successful_id)
+ failed_job = job_system.get_job_by_id(failed_id)
+
+ assert aborted_job.resources.cpu_time == timedelta(days=42,
+ seconds=45296, microseconds=0, milliseconds=0,
+ minutes=0, hours=0, weeks=0)
+ assert aborted_job.resources.memory.amount == 5.12
+ assert aborted_job.resources.n_cpus == 30
+
+ assert successful_job.resources.cpu_time == timedelta(days=42,
+ seconds=45296, microseconds=0, milliseconds=0,
+ minutes=0, hours=0, weeks=0)
+ assert successful_job.resources.memory.amount == 5.12
+ assert successful_job.resources.n_cpus == 30
+
+ assert failed_job.resources.cpu_time == timedelta(days=42,
+ seconds=45296, microseconds=0, milliseconds=0,
+ minutes=0, hours=0, weeks=0)
+ assert failed_job.resources.memory.amount == 5.12
+ assert failed_job.resources.n_cpus == 30
+
+ def test_resources_running_job(self, job_system, add_running_job,
+ patch_subprocess):
+ _, running_id = add_running_job
+
+ job_system.refresh()
+
+ running_job = job_system.get_job_by_id(running_id)
+
+ assert running_job.resources.cpu_time == None
+ assert running_job.resources.memory == None
+ assert running_job.resources.n_cpus == None
+class TestBlockingJobSystem:
+ @pytest.fixture
+ def job_system(self, tmp_path):
+ with BlockingJobSystem(tmp_path) as sys:
+ yield sys
+
+ @pytest.fixture
+ def patch_subprocess(self):
+ with patch('chemtrayzer.engine.jobsystem.subprocess') as mock:
+ def side_effect(*args, **kwargs):
+ output = (
+ 'Job ID: 1234\n'
+ 'Cluster: rcc\n'
+ 'User/Group: chemtrayzer\n'
+ 'State: RUNNING\n'
+ 'Nodes: 3\n'
+ 'Cores per node: 10\n'
+ 'CPU Utilized: 42-12:34:56\n'
+ 'CPU Efficiency: 9.54% of 36-00:44:48 core-walltime\n'
+ 'Job Wall-clock time: 00:00:22\n'
+ 'Memory Utilized: 5.12 MB (estimated maximum)\n'
+ 'Memory Efficiency: 0.00% of 2.00 MB (1.00 MB/core)\n'
+ )
+ return MagicMock(spec=CompletedProcess,
+ stdout=bytes(output, encoding='utf-8')
+ )
+
+ mock.run.side_effect = side_effect
+ yield mock
+
+ def test_successful_job(self, job_system: JobSystem):
+ """covers submit() and refresh() for the case of a job that finishes
+ successfully
+ """
+ job = DummyJob(parse_result_state=State.SUCCESSFUL,
+ n_tasks=1,
+ command="echo 'Hello, World!' > output.txt")
+
+ job_id = job_system.submit(job)
+ job_dir = Path(job_system.get_job_dir(job_id))
+
+ # check that job was executed
+ with open(job_dir/'output.txt', 'r') as f:
+ if os.name == 'posix':
+ assert f.read() == "Hello, World!\n"
+ elif os.name == 'nt':
+ assert f.read() == "'Hello, World!' \n"
+ else:
+ assert False
+
+ job_system.refresh()
+
+ # get new version of job from database
+ job = job_system.get_job_by_id(job_id)
+
+ assert job.is_successful
+
+ def test_error_code_job(self, job_system: JobSystem):
+ """covers submit() and refresh() for the case of a job that finishes
+ with an non-zero exit code
+ """
+ job = DummyJob(parse_result_state=State.SUCCESSFUL,
+ n_tasks=1,
+ command="exit 42")
+
+ job_id = job_system.submit(job)
+
+ job_system.refresh()
+
+ # get new version of job from database
+ job = job_system.get_job_by_id(job_id)
+
+ assert job.is_failed
+ assert isinstance(job.result.reason, NonzeroExitCodeFailure)
+ assert job.result.reason.exit_code == 42
+
+ @pytest.mark.skipif(sys.platform != 'linux', reason='only works on linux')
+ def test_job_times_out(self, job_system: JobSystem):
+ """covers submit() and refresh() for the case of a job that times out
+ """
+
+ job = DummyJob(parse_result_state=State.SUCCESSFUL,
+ n_tasks=1,
+ runtime=timedelta(seconds=1),
+ command="sleep 5")
+
+ job_id = job_system.submit(job)
+ # get new version of job from database
+ job = job_system.get_job_by_id(job_id)
+ assert job.is_running
+
+ # only after refresh we should be seeing the state change
+ job_system.refresh()
+ job = job_system.get_job_by_id(job_id)
+
+ assert job.is_failed
+ assert isinstance(job.result.reason, TimeoutFailure)
diff --git a/test/engine/test_jobsystem/test__pythonjob/callables.py b/test/engine/test_jobsystem/test__pythonjob/callables.py
index f11cb9f85c3559905f3b54a57db3516841899dcd..2af110c1dbccca7c307362e47175a971f9f1ce56 100644
--- a/test/engine/test_jobsystem/test__pythonjob/callables.py
+++ b/test/engine/test_jobsystem/test__pythonjob/callables.py
@@ -132,7 +132,7 @@ if __name__ == '__main__':
f'stderr:\n{e.stderr.decode()}')
raise AssertionError(msg)
-
+
job.id = 1
job._state = State.RUNNING
job.parse_result(work_dir)
diff --git a/test/engine/test_submittable.py b/test/engine/test_submittable.py
index 520f6347869b4449c46a63cafc092ab8fd74812a..95b0dd5a29ce8c0ba7d425306a151cb1997708d0 100644
--- a/test/engine/test_submittable.py
+++ b/test/engine/test_submittable.py
@@ -25,10 +25,10 @@ class TestFailure:
pattern = ('Failure: Hello\n'
' Caused by:\n'
- ' Traceback \(most recent call last\):\n'
- ' File .*\n'
- ' raise ValueError\("wrong value"\)\n'
- ' ValueError: wrong value')
+ r' Traceback \(most recent call last\):'
+ '\n File .*\n'
+ r' raise ValueError\("wrong value"\)'
+ '\n ValueError: wrong value')
assert re.match(pattern, failure.traceback()),\
(f"{failure.traceback()} does not match {pattern:s}")
diff --git a/test/engine/test_testing.py b/test/engine/test_testing.py
index b6ee6c489eb3372634b0eeb62efbf93692bcbddc..362d35860c32cf9595e20f369943e29c0b748ea8 100644
--- a/test/engine/test_testing.py
+++ b/test/engine/test_testing.py
@@ -119,11 +119,11 @@ class TestBatchCMIOnSingleJobWithPostprocessor:
class TestBatchCMIOnJobAndInvestigationWithoutPostprocessors:
-
+
@pytest.fixture
def file_with_job_and_investigation(self, tmp_path: Path):
file = tmp_path / 'my_file.py'
-
+
with open(file, 'w', encoding='utf-8') as f:
f.write(
"from chemtrayzer.engine.testing import DummyJob, DummyInvestigation\n"
@@ -131,9 +131,9 @@ class TestBatchCMIOnJobAndInvestigationWithoutPostprocessors:
"inves.add_step(inves.finish_successfully)\n"
"SUBMITTABLES = [DummyJob(), inves]\n"
)
-
+
return file
-
+
@pytest.mark.slow
def test_job_and_investigation_without_postprocessors(self,
tmp_path: Path,
@@ -142,8 +142,8 @@ class TestBatchCMIOnJobAndInvestigationWithoutPostprocessors:
cli = BatchCLI(script=tmp_path/'not_there.py', debug_mode=True)
cli.create_jobsystem = Mock(return_value=mock_job_system)
cli.SLEEP_TIMER = 0
-
+
cli.start(argv=['script.py', '--wait', str(tmp_path/'workspace'),
str(file_with_job_and_investigation)])
-
+
mock_job_system.submit.assert_called_once()
\ No newline at end of file
diff --git a/test/io/test_sdf.py b/test/io/test_sdf.py
index e6a12f80a441bb033cde300b0e05f23b354a3f47..9b2235f098a207fe161a9b78b4fc3972b042db3c 100644
--- a/test/io/test_sdf.py
+++ b/test/io/test_sdf.py
@@ -1,65 +1,74 @@
import pytest
+
from chemtrayzer.io.sdf import *
+
class TestSDFileReader:
@pytest.fixture
def data_path(self):
- return Path(__file__).parent.parent.resolve() / 'testdata' / 'SDFileReader'
+ return (
+ Path(__file__).parent.parent.resolve()
+ / "testdata"
+ / "SDFileReader"
+ )
@pytest.fixture
def two_water_file(self, data_path: Path) -> SDFileReader:
- ''':return: SDFileReader for test file contianing two water molecules'''
+ """:return: SDFileReader for test file contianing two water molecules"""
- return SDFileReader(data_path / 'two_water.sdf')
+ return SDFileReader(data_path / "two_water.sdf")
+ @pytest.fixture
+ def propyl_radical(self, data_path: Path):
+ return SDFileReader(
+ data_path / "propyl_radical.sdf", create_graph=True
+ )
def test_read(self, two_water_file: SDFileReader, water_geo: Geometry):
content = two_water_file.read()
assert content[0].geometry == water_geo
- assert content[0].description == 'molecule_0'
- assert content[0].comment == ''
- assert content[0].associated_data == {'smiles': 'O',
- 'molecular_weight': '18.01528',
- 'frequencies': '1679.5593 '
- '2357.0897 3659.4120',
- 'multi_line': 'data across\n'
- 'two lines'}
-
+ assert content[0].description == "molecule_0"
+ assert content[0].comment == ""
+ assert content[0].associated_data == {
+ "smiles": "O",
+ "molecular_weight": "18.01528",
+ "frequencies": "1679.5593 " "2357.0897 3659.4120",
+ "multi_line": "data across\n" "two lines",
+ }
assert content[1].geometry == water_geo
- assert content[1].description == ''
- assert content[1].comment == 'This is a comment'
+ assert content[1].description == ""
+ assert content[1].comment == "This is a comment"
assert content[1].associated_data == {}
def test_backup_file(tmp_path):
- test_str = 'wer das liest\nist doof'
- with open(tmp_path/'test.txt', 'w', encoding='utf-8') as fp:
+ test_str = "wer das liest\nist doof"
+ with open(tmp_path / "test.txt", "w", encoding="utf-8") as fp:
fp.write(test_str)
- backup_file(tmp_path/'test.txt')
+ backup_file(tmp_path / "test.txt")
- assert (tmp_path/'test.txt.backup').exists()
+ assert (tmp_path / "test.txt.backup").exists()
- with open(tmp_path/'test.txt.backup', encoding='utf-8') as fp:
- assert fp.read() == test_str
+ with open(tmp_path / "test.txt.backup", encoding="utf-8") as fp:
+ assert fp.read() == test_str
-
def test_backup_file_override(tmp_path):
- test_str = 'wer das liest\nist doof'
- old_content = 'this string will be overridden'
+ test_str = "wer das liest\nist doof"
+ old_content = "this string will be overridden"
- with open(tmp_path/'test.txt', 'w', encoding='utf-8') as fp:
+ with open(tmp_path / "test.txt", "w", encoding="utf-8") as fp:
fp.write(test_str)
- with open(tmp_path/'test.txt.backup', 'w', encoding='utf-8') as fp:
+ with open(tmp_path / "test.txt.backup", "w", encoding="utf-8") as fp:
fp.write(old_content)
- backup_file(tmp_path/'test.txt')
+ backup_file(tmp_path / "test.txt")
- assert (tmp_path/'test.txt.backup').exists()
+ assert (tmp_path / "test.txt.backup").exists()
- with open(tmp_path/'test.txt.backup', encoding='utf-8') as fp:
- assert fp.read() == test_str
+ with open(tmp_path / "test.txt.backup", encoding="utf-8") as fp:
+ assert fp.read() == test_str
diff --git a/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_GFN_xTB/in/ams.in b/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_GFN_xTB/in/ams.in
index e89d8c2ac9f695f4666bb42758a9d74920f92fd7..6a86e85b623d502790637e9579c34adea41b9a93 100644
--- a/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_GFN_xTB/in/ams.in
+++ b/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_GFN_xTB/in/ams.in
@@ -1,8 +1,4 @@
MolecularDynamics
- BinLog
- PressureTensor False
- Time False
- End
CalcPressure True
Checkpoint
Frequency 1000
diff --git a/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_GFN_xTB/in/job_.sh b/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_GFN_xTB/in/job_.sh
index 57423e996ed6c83ce24ae47488399e478c375d45..f3bc3e35096ab949a0d1b306f8659b577fbe9815 100644
--- a/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_GFN_xTB/in/job_.sh
+++ b/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_GFN_xTB/in/job_.sh
@@ -17,7 +17,8 @@ export AMSBIN=$AMSHOME/bin
export AMSRESOURCES=$AMSHOME/atomicdata
export SCM_OPENGL_SOFTWARE=1
export SCMLICENSE=/rwthfs/rz/cluster/home/noco0020/AMS/license.txt
-
+export NSCM=1
+
bash ams.run
touch "job.1.finished"
diff --git a/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_reaxff/in/ams.in b/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_reaxff/in/ams.in
index 327ec7b0ccec19050a8d241389f31d5e4f562e3b..dd881476172750dc44779f6f2bdb4b9e981ea696 100644
--- a/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_reaxff/in/ams.in
+++ b/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_reaxff/in/ams.in
@@ -1,8 +1,4 @@
MolecularDynamics
- BinLog
- PressureTensor False
- Time False
- End
CalcPressure True
Checkpoint
Frequency 1000
diff --git a/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_reaxff/in/job_.sh b/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_reaxff/in/job_.sh
index 57423e996ed6c83ce24ae47488399e478c375d45..b0f39b990420ecf8948f171efce0f93eb992b761 100644
--- a/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_reaxff/in/job_.sh
+++ b/test/jobs/test_AMS/test_files/Test_AMS_MD_Job_reaxff/in/job_.sh
@@ -17,7 +17,8 @@ export AMSBIN=$AMSHOME/bin
export AMSRESOURCES=$AMSHOME/atomicdata
export SCM_OPENGL_SOFTWARE=1
export SCMLICENSE=/rwthfs/rz/cluster/home/noco0020/AMS/license.txt
-
+export NSCM=1
+
bash ams.run
touch "job.1.finished"
diff --git a/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/MDStep10.rkf b/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/MDStep10.rkf
new file mode 100644
index 0000000000000000000000000000000000000000..cd5357d50ac818295bf6d49f35ea5b0d4e7f1865
Binary files /dev/null and b/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/MDStep10.rkf differ
diff --git a/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/ams.in b/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/ams.in
new file mode 100644
index 0000000000000000000000000000000000000000..57157c1bf9fa497ccafeae98b86390e1af5be3c0
--- /dev/null
+++ b/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/ams.in
@@ -0,0 +1,50 @@
+MolecularDynamics
+ Barostat
+ Pressure 12345
+ Tau 102
+ Type Berendsen
+ End
+ CalcPressure False
+ Checkpoint
+ Frequency 1000000
+ End
+ InitialVelocities
+ Temperature 314
+ Type Random
+ End
+ NSteps 10
+ Thermostat
+ Tau 101
+ Temperature 314
+ Type Berendsen
+ End
+ Trajectory
+ SamplingFreq 1
+ WriteBonds True
+ WriteCharges True
+ WriteEngineGradients False
+ WriteMolecules True
+ WriteVelocities True
+ End
+End
+
+Task MolecularDynamics
+
+system
+ Atoms
+ H 0.0000000000 0.0000000000 0.0000000000
+ O 0.0000000000 1.0000000000 0.0000000000
+ O 1.0000000000 1.0000000000 0.0000000000
+ H 1.0000000000 0.0000000000 0.0000000000
+ End
+ Lattice
+ 10.0000000000 0.0000000000 0.0000000000
+ 0.0000000000 10.0000000000 0.0000000000
+ 0.0000000000 0.0000000000 10.0000000000
+ End
+End
+
+Engine DFTB
+ Model GFN1-xTB
+EndEngine
+
diff --git a/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/ams.rkf b/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/ams.rkf
new file mode 100644
index 0000000000000000000000000000000000000000..72f595abba814781fe1e21e14eb00d72cea31b1f
Binary files /dev/null and b/test/jobs/test_AMS/test_files/Test_AMS_Trajectory_Parser/ams.rkf differ
diff --git a/test/jobs/test_ams.py b/test/jobs/test_ams.py
index c388cdf60840d9bbf964826ffb23d2b63c410396..f3e1faf5e2ca79989eeefb15caea8edc30bc0d5a 100644
--- a/test/jobs/test_ams.py
+++ b/test/jobs/test_ams.py
@@ -1,20 +1,28 @@
-from chemtrayzer.core.coords import Geometry
-from chemtrayzer.core.md import BoxType
-from chemtrayzer.core.periodic_table import PERIODIC_TABLE
-from chemtrayzer.jobs.ams import AMSMDJob, AMS, AMSMDSettings
-from chemtrayzer.core.md import Trajectory
-from chemtrayzer.engine.jobsystem import Memory, JobSystem
-from pathlib import Path, PurePosixPath
+from collections import Counter
from datetime import timedelta
-
-from chemtrayzer.core.md import MDMetadata, BerendsenTStat
-from chemtrayzer.jobs.ams import AMSMDJobFactory
-from chemtrayzer.core.lot import LevelOfTheory, MolecularMechanics
-
+from pathlib import Path, PurePosixPath
import pytest
+from chemtrayzer.core.coords import Geometry
+from chemtrayzer.core.lot import LevelOfTheory, MolecularMechanics, QCMethod
+from chemtrayzer.core.md import (
+ BerendsenPStat,
+ BerendsenTStat,
+ BoxType,
+ MDMetadata,
+ Trajectory,
+)
+from chemtrayzer.core.periodic_table import PERIODIC_TABLE
+from chemtrayzer.engine.jobsystem import Memory
+from chemtrayzer.jobs.ams import (
+ AMS,
+ AMSMDJob,
+ AMSMDSettings,
+ AMSTrajectoryParser,
+)
from test.conftest import JobTester
+
@pytest.fixture
def test_path() -> Path:
return Path(__file__).parent.parent
@@ -28,41 +36,76 @@ def box_geo(test_path) -> Geometry:
print(test_path)
return Geometry.from_xyz_file(test_path / "testdata" / "caffeine.xyz")
-
@pytest.fixture
def ams_md_settings() -> AMSMDSettings:
- return AMSMDSettings( nsteps= 500,
- timestep= 0.1,
- samplingfreq= 100,
- temperature= 400,
- thermostat= 'Berendsen',
- checkpointfrequency= 1000,
+ return AMSMDSettings(checkpointfrequency= 1000,
writevelocities= True,
writebonds= True,
writemolecules= True,
writecharges= True,
writeenginegradients= True,
- calcpressure= True,
- tau= 10.0,
- _enforce_thermostat= False,
- _enforce_barostat= False,
+ calcpressure= True,)
+@pytest.fixture
+def metadata_thermostat() -> MDMetadata:
+ return MDMetadata(
+ level_of_theory=LevelOfTheory(method=MolecularMechanics.REAX_FF),
+ number_of_steps=500,
+ timestep = 0.1,
+ sampling_frequency=100,
+ box_origin=(0.0, 0.0, 0.0),
+ box_vectors=(20.0, 20.0, 20.0),
+ box_type=BoxType.ORTHOGONAL,
+ temperature=400,
+ thermostat=BerendsenTStat(tau=10.0),
+ periodic_boundary_conditions=True,
+ seed = 42)
- box_vectors= (20.0, 20.0, 20.0),
- box_origin= (0.0, 0.0, 0.0),
- box_type= BoxType.ORTHOGONAL,
- periodic_boundary_conditions= True)
+@pytest.fixture
+def metadata_thermostat_gfn1() -> MDMetadata:
+ return MDMetadata(
+ level_of_theory=LevelOfTheory(method=QCMethod.GFN_xTB),
+ number_of_steps=500,
+ timestep = 0.1,
+ sampling_frequency=100,
+ box_origin=(0.0, 0.0, 0.0),
+ box_vectors=(20.0, 20.0, 20.0),
+ box_type=BoxType.ORTHOGONAL,
+ temperature=400,
+ thermostat=BerendsenTStat(tau=10.0),
+ periodic_boundary_conditions=True,
+ seed = 42)
+
+@pytest.fixture
+def metadata_baroostat() -> MDMetadata:
+ return MDMetadata(
+ level_of_theory=LevelOfTheory(method=MolecularMechanics.REAX_FF),
+ number_of_steps=500,
+ timestep = 0.1,
+ sampling_frequency=100,
+ box_origin=(0.0, 0.0, 0.0),
+ box_vectors=(20.0, 20.0, 20.0),
+ box_type=BoxType.ORTHOGONAL,
+ temperature=400,
+ barostat=BerendsenPStat(tau=10.0),
+ periodic_boundary_conditions=True,
+ seed = 42)
@pytest.fixture
def ams() -> AMS:
- return AMS(amshome=PurePosixPath("/rwthfs/rz/cluster/home/noco0020/AMS/ams2023.101"),
- scmlicense=PurePosixPath("/rwthfs/rz/cluster/home/noco0020/AMS/license.txt"))
+ return AMS(amshome=PurePosixPath("AMS/ams"),
+ scmlicense=PurePosixPath("AMS/license.txt"),
+ scm_opengl_software= "1")
+
class Test_AMS_MD_Job_reaxff:
@pytest.fixture
- def AMS_MD_reaxff_job(self, ams_md_settings, box_geo, ams):
- return AMSMDJob.with_reaxff(ams=ams, initial_geometry=box_geo, ams_md_settings=ams_md_settings,
- reaxff_path=Path(),forcefield="CHON-2019.ff",
+ def AMS_MD_reaxff_job(self, ams_md_settings, box_geo, ams, metadata_thermostat):
+ return AMSMDJob(program=ams, initial_geometry=box_geo,
+ metadata=metadata_thermostat,
+ ams_md_settings=ams_md_settings,
+ reaxff_path=Path(),
+ forcefield="CHON-2019.ff",
n_cpus=1, memory=Memory(3800), n_tasks=1,
runtime=timedelta(days=1))
@@ -81,31 +124,30 @@ class Test_AMS_MD_Job_reaxff:
def test_gen_input(self, AMS_MD_reaxff_job: AMSMDJob, job_tester: JobTester, Test_AMS_MD_Job_reaxff_path: Path):
- expected_ams_in = open(Test_AMS_MD_Job_reaxff_path / "in" /"ams.in").read()
- expected_ams_run = open(Test_AMS_MD_Job_reaxff_path / "in" /"ams.run").read()
- expected_job_sh = open(Test_AMS_MD_Job_reaxff_path / "in" /"job_.sh").read()
+ expected_ams_in = open(Test_AMS_MD_Job_reaxff_path / "in" /"ams.in", "r").read()
+ expected_job_sh = open(Test_AMS_MD_Job_reaxff_path / "in" /"job_.sh", "r").read()
job_tester.test_gen_input_writes_files(AMS_MD_reaxff_job,
- contents={'ams.in': expected_ams_in,
- 'ams.run': expected_ams_run}, #if ams path changes, this test will fail
+ contents={'ams.in': expected_ams_in,}, #if ams path changes, this test will fail
)
def test_command(self, AMS_MD_reaxff_job: AMSMDJob):
expected_command = '''
-export AMSHOME=/rwthfs/rz/cluster/home/noco0020/AMS/ams2023.101
+export AMSHOME=AMS/ams
export AMSBIN=$AMSHOME/bin
export AMSRESOURCES=$AMSHOME/atomicdata
export SCM_OPENGL_SOFTWARE=1
-export SCMLICENSE=/rwthfs/rz/cluster/home/noco0020/AMS/license.txt
+export SCMLICENSE=AMS/license.txt
+export NSCM=1
-bash ams.run'''
+AMS_JOBNAME="ams" AMS_RESULTSDIR=. $AMSBIN/ams <"ams.in"'''
assert AMS_MD_reaxff_job.command == expected_command
- def parser_checker_reaxff(self, parser):
+ def multi_attribute_parser_checker_reaxff(self, parser: AMSTrajectoryParser):
assert parser.n_frames == 6
- assert set(parser.atom_numbers) == set([6, 7, 6, 7, 6, 6, 6, 8, 7, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1])
+ assert Counter(parser.atom_types) == Counter(PERIODIC_TABLE[i] for i in [6, 7, 6, 7, 6, 6, 6, 8, 7, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1])
assert parser.termmination_status == "NORMAL TERMINATION"
traj = parser.parse()
@@ -132,102 +174,15 @@ bash ams.run'''
'ams.log': Test_AMS_MD_Job_reaxff_path / "out" / "ams.log",},
expected_result={}
)
- assert self.parser_checker_reaxff(AMS_MD_reaxff_job.result._trajectory_parser)
-
-
- @pytest.mark.skip(reason="test is not implemented yet")
- def test_generate_amd_md_reaxff_Job(self, Test_AMS_MD_Job_reaxff_path, AMS_MD_reaxff_job):
- job_reaxff = AMS_MD_reaxff_job
-
- with JobSystem(Test_AMS_MD_Job_reaxff_path / "run" ) as sys:
- sys.submit(job_reaxff)
-
-
- def test_ams_md_settings_from_md_metadata(self):
- metadata = MDMetadata(
- level_of_theory=LevelOfTheory(method=MolecularMechanics.REAX_FF),
- number_of_steps=50000,
- timestep = 0.1,
- sampling_frequency=100,
- box_origin=(0.0, 0.0, 0.0),
- box_vectors=(20.0, 20.0, 20.0),
- box_type=BoxType.ORTHOGONAL,
- temperature=400,
- thermostat=BerendsenTStat(tau=10.0),
- periodic_boundary_conditions=True,
- seed = 42)
-
- settings = AMSMDSettings.from_md_metadata(metadata)
-
- assert settings.box_origin == (0.0, 0.0, 0.0)
- assert (settings.box_vectors == (20.0, 20.0, 20.0)).all
- assert settings.box_type == BoxType.ORTHOGONAL
- assert settings.periodic_boundary_conditions is True
- assert settings.temperature == 400
- assert settings.thermostat == 'Berendsen'
- assert settings.tau == 10.0
- assert settings.nsteps == 50000
- assert settings.timestep == 0.1
- assert settings.samplingfreq == 100
- # assert settings.checkpointfrequency == 1000
- # assert settings.writevelocities == True
- # assert settings.writebonds == True
- # assert settings.writemolecules == True
- # assert settings.writecharges == True
- # assert settings.writeenginegradients == True
- # assert settings.calcpressure == True
- # assert settings._enforce_thermostat == False
- # assert settings._enforce_barostat == False
-
-
-
-
- def test_ams_md_job_factory(self, ams, box_geo ):
-
- metadata = MDMetadata(
- level_of_theory=LevelOfTheory(method=MolecularMechanics.REAX_FF),
- number_of_steps=50000,
- timestep = 0.1,
- sampling_frequency=100,
- box_origin=(0.0, 0.0, 0.0),
- #box_vectors=(20.0, 20.0, 20.0),
- box_type=BoxType.ORTHOGONAL,
- temperature=400,
- thermostat=BerendsenTStat(tau=10.0),
- periodic_boundary_conditions=True,
- seed = 42)
-
- additional_ams_settings={"writevelocities": True,
- "writebonds": True,
- "writemolecules": True,
- "writecharges": True,
- "writeenginegradients": True,
- "calcpressure": True,
- }
- factory = AMSMDJobFactory(ams=ams,
- n_cpus=1, n_tasks=1, memory=Memory(3800),
- runtime=timedelta(days=1),
- additional_ams_settings=additional_ams_settings,
- forcefield="CHON-2019.ff")
-
- job = factory.create(metadata=metadata, initial_geometry=box_geo)
-
- assert job.memory == Memory(3800)
- assert job.n_cpus == 1
- assert job.n_tasks == 1
- assert job.runtime == timedelta(days=1)
- assert job.ams_md_settings.writevelocities
- assert job.ams_md_settings.writebonds
- assert job.ams_md_settings.writemolecules
- assert job.ams_md_settings.writecharges
- assert job.ams_md_settings.writeenginegradients
- assert job.ams_md_settings.calcpressure
+ assert self.multi_attribute_parser_checker_reaxff(AMS_MD_reaxff_job.result._trajectory_parser)
+
class Test_AMS_MD_Job_GFN_xtb:
@pytest.fixture
- def AMS_MD_GFN_xTB_job(self, ams, ams_md_settings, box_geo):
- return AMSMDJob.with_GFN_xTB(ams=ams, initial_geometry=box_geo, ams_md_settings=ams_md_settings,
+ def AMS_MD_GFN_xTB_job(self, ams, ams_md_settings, box_geo, metadata_thermostat_gfn1):
+ return AMSMDJob(program=ams, initial_geometry=box_geo, ams_md_settings=ams_md_settings,
+ metadata=metadata_thermostat_gfn1,
n_cpus=1, memory=Memory(3800), n_tasks=1,
runtime=timedelta(days=1))
@@ -236,30 +191,29 @@ class Test_AMS_MD_Job_GFN_xtb:
return test_AMS_path / "test_files" / "Test_AMS_MD_Job_GFN_xTB"
def test_gen_input(self, AMS_MD_GFN_xTB_job: AMSMDJob, job_tester: JobTester, Test_AMS_MD_Job_GFN_xTB_path: Path):
- expected_ams_in = open(Test_AMS_MD_Job_GFN_xTB_path / "in" /"ams.in").read()
- expected_ams_run = open(Test_AMS_MD_Job_GFN_xTB_path / "in" /"ams.run").read()
- expected_job_sh = open(Test_AMS_MD_Job_GFN_xTB_path / "in" /"job_.sh").read()
+ expected_ams_in = open(Test_AMS_MD_Job_GFN_xTB_path / "in" /"ams.in", "r").read()
+ expected_job_sh = open(Test_AMS_MD_Job_GFN_xTB_path / "in" /"job_.sh", "r").read()
job_tester.test_gen_input_writes_files(AMS_MD_GFN_xTB_job,
- contents={'ams.in': expected_ams_in,
- 'ams.run': expected_ams_run},
+ contents={'ams.in': expected_ams_in,},
)
def test_command(self, AMS_MD_GFN_xTB_job: AMSMDJob):
expected_command = '''
-export AMSHOME=/rwthfs/rz/cluster/home/noco0020/AMS/ams2023.101
+export AMSHOME=AMS/ams
export AMSBIN=$AMSHOME/bin
export AMSRESOURCES=$AMSHOME/atomicdata
export SCM_OPENGL_SOFTWARE=1
-export SCMLICENSE=/rwthfs/rz/cluster/home/noco0020/AMS/license.txt
+export SCMLICENSE=AMS/license.txt
+export NSCM=1
-bash ams.run'''
+AMS_JOBNAME="ams" AMS_RESULTSDIR=. $AMSBIN/ams <"ams.in"'''
assert AMS_MD_GFN_xTB_job.command == expected_command
- def parser_checker_GFN_xTB(self, parser):
+ def multi_attribute_parser_checker_GFN_xTB(self, parser : AMSTrajectoryParser):
assert parser.n_frames == 6
- assert set(parser.atom_numbers) == set([6, 7, 6, 7, 6, 6, 6, 8, 7, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1])
+ assert Counter(parser.atom_types) == Counter(PERIODIC_TABLE[i] for i in [6, 7, 6, 7, 6, 6, 6, 8, 7, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1])
assert parser.termmination_status == "NORMAL TERMINATION"
elem_nrs = [6, 7, 6, 7, 6, 6, 6, 8, 7, 6, 8, 7, 6, 6, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]
@@ -280,16 +234,77 @@ bash ams.run'''
'ams.rkf': Test_AMS_MD_Job_GFN_xTB_path / "out" / "ams.rkf",
'ams.log': Test_AMS_MD_Job_GFN_xTB_path / "out" / "ams.log",},
expected_result={},
+ checkers={'_trajectory_parser' : self.multi_attribute_parser_checker_GFN_xTB}
)
-
- assert self.parser_checker_GFN_xTB(AMS_MD_GFN_xTB_job.result._trajectory_parser)
+
+ # check if the job state is set to successful
+ assert AMS_MD_GFN_xTB_job.is_successful
+
+
+
+
+
+ # test update_with_dict
+ class Test_Update_With_Dict:
+ def test_update_with_dict(self, ams_md_settings):
+ settings_dict = {
+ #"velocities": 300.0,
+ "checkpointfrequency": 1000,
+ "writevelocities": True,
+ "writebonds": True,
+ "writemolecules": True,
+ "writecharges": True,
+ "writeenginegradients": True,
+ "calcpressure": True,
+ "scale": "XYZ",
+ "equal": "XYZ",
+ "constantvolume": True,
+ }
+
+ ams_md_settings.update_with_dict(settings_dict)
+ assert ams_md_settings.checkpointfrequency == 1000
+ assert ams_md_settings.writevelocities is True
+ assert ams_md_settings.writebonds is True
+ assert ams_md_settings.writemolecules is True
+ assert ams_md_settings.writecharges is True
+ assert ams_md_settings.writeenginegradients is True
+ assert ams_md_settings.calcpressure is True
+ assert ams_md_settings.scale == "XYZ"
+ assert ams_md_settings.equal == "XYZ"
+ assert ams_md_settings.constantvolume is True
+
+
+ settings_dict = {"blabla": True}
+ with pytest.raises(KeyError):
+ ams_md_settings.update_with_dict(settings_dict)
+
+ class Test_update_user_setting:
+ def test_update_user_setting(self, ams_md_settings: AMSMDSettings):
+ # Create an instance of AMSMDSettings
+
+ # Define the user settings to be added
+ user_settings = {
+ 'custom_setting1': 'value1',
+ 'custom_setting2': 'value2'
+ }
+
+ # Call the update_user_setting method
+ ams_md_settings.update_user_setting(user_settings)
+
+ # Check if the user settings have been added correctly
+ assert ams_md_settings._user_settings == user_settings
- @pytest.mark.skip(reason="test is not implemented yet")
- def test_generate_AMS_MD_GFN_xTB_Job(self, Test_AMS_MD_Job_GFN_xTB_path, AMS_MD_GFN_xTB_job):
- job_GFN_xTB = AMS_MD_GFN_xTB_job
+class TestAMSTrajectoryParser:
- with JobSystem(Test_AMS_MD_Job_GFN_xTB_path / "run" ) as sys:
- sys.submit(job_GFN_xTB)
+ def test_trajectory_parser_temperature_pressure(self, test_AMS_path: Path):
+ parser = AMSTrajectoryParser(test_AMS_path / "test_files" / "Test_AMS_Trajectory_Parser" / "ams.rkf")
+ read_metadata = parser._read_metadata()
+ assert read_metadata.number_of_steps == 11
+ assert read_metadata.timestep == 0.25
+ assert read_metadata.temperature == 314
+ assert read_metadata.pressure == 12345
+ assert read_metadata.thermostat == BerendsenTStat(tau=101)
+ assert read_metadata.barostat == BerendsenPStat(tau=102)
\ No newline at end of file
diff --git a/test/jobs/test_lammps.py b/test/jobs/test_lammps.py
index e6fcb1a2097d56e4592c38885302494f9f05eaf3..f8875eb7184f511e00a119c8f7011f755f53dc82 100644
--- a/test/jobs/test_lammps.py
+++ b/test/jobs/test_lammps.py
@@ -47,7 +47,7 @@ class TestLammps:
actual_data_path = tmp_path / 'data.lammps'
Lammps.geometry2input(geo, actual_data_path, box_origin=(0., 0., 0.),
- box_size=(20., 20., 20.))
+ box_vectors=np.diag((20., 20., 20.)))
with open(expected_data_path, 'r', encoding='utf-8') as expected_file,\
@@ -142,8 +142,8 @@ class TestLammpsDumpCustomParser:
steps=np.array([0, 100], dtype=int), n_atoms=7,
box_origin=np.array([[-1., -1., -1.],
[-1., -1., -2.]]),
- box_size=np.array([[20., 20., 20.],
- [19., 18., 18.]]),
+ box_vectors=np.array([np.diag([20., 20., 20.]),
+ np.diag([19., 18., 18.])]),
data_labels=['id','type','x','y','z','vx','vy','vz','c_ape'],
periodic_boundary_conditions=(True, True, True),
data=np.array([[[1, 3, 18.9598, 0.002184, 0.105949, -0.00836026,
@@ -184,8 +184,8 @@ class TestLammpsDumpCustomParser:
np.testing.assert_allclose(actual_result.steps, expected_result.steps)
np.testing.assert_allclose(actual_result.box_origin,
expected_result.box_origin)
- np.testing.assert_allclose(actual_result.box_size,
- expected_result.box_size)
+ np.testing.assert_allclose(actual_result.box_vectors,
+ expected_result.box_vectors)
assert actual_result.data_labels == expected_result.data_labels
assert actual_result.periodic_boundary_conditions ==\
expected_result.periodic_boundary_conditions
@@ -196,7 +196,7 @@ class TestLammpsDumpCustomParser:
expected_result = LammpsDumpCustomParser.Result(n_steps=1,
steps=np.array([200], dtype=int), n_atoms=7,
box_origin=np.array([[-1., -1., -1.]]),
- box_size=np.array([[20., 20., 20.]]),
+ box_vectors=np.array([np.diag([20., 20., 20.])]),
data_labels=['id','type','x','y','z','vx','vy','vz','c_ape'],
periodic_boundary_conditions=(True, True, True),
data=np.array([[[1, 3, 18.7878, 0.244282, 0.36095, -0.011182,
@@ -222,8 +222,8 @@ class TestLammpsDumpCustomParser:
np.testing.assert_allclose(actual_result.steps, expected_result.steps)
np.testing.assert_allclose(actual_result.box_origin,
expected_result.box_origin)
- np.testing.assert_allclose(actual_result.box_size,
- expected_result.box_size)
+ np.testing.assert_allclose(actual_result.box_vectors,
+ expected_result.box_vectors)
assert actual_result.data_labels == expected_result.data_labels
assert actual_result.periodic_boundary_conditions ==\
expected_result.periodic_boundary_conditions
@@ -359,6 +359,9 @@ class TestLammpsReaxFFJob:
contents={}, expected_result={},
checkers=None)
+ # check if the job state is set to successful
+ assert job.is_successful
+
# TODO extend test_parse_result to handle more complex cases, such as
# data to check against, and ability to test Result objects.
diff --git a/test/jobs/test_mdbox.py b/test/jobs/test_mdbox.py
index f841f666e4d447ba8c7cf088dbf45f7a330c0b49..26bb44d1a74210d5f136be61ba3477572810904e 100644
--- a/test/jobs/test_mdbox.py
+++ b/test/jobs/test_mdbox.py
@@ -5,6 +5,8 @@ import pytest
from chemtrayzer.engine.jobsystem import _JobState
from chemtrayzer.jobs.mdbox import *
+from test.conftest import JobTester
+from pathlib import Path
class TestMDBoxJobFactory:
@@ -28,8 +30,8 @@ class TestPackmolJob():
@pytest.fixture
def packmol_obj(self, water_geo, ethanol_geo):
- obj = PackmolJob([water_geo, ethanol_geo], [1000, 500],
- [0., 0., 0., 50., 50., 50.], 'path/to/packmol', name='my_job',
+ obj = PackmolJob([water_geo, ethanol_geo], [1000, 500],
+ [0., 0., 0., 50., 50., 50.], 'path/to/packmol', name='my_job',
tol= 2.1, n_tasks = 1, n_cpus = 1,
memory = Memory(1, unit=Memory.UNIT_GB),
runtime = timedelta(minutes=15))
@@ -56,9 +58,17 @@ end structure
return obj, input_file, command
+ @pytest.fixture
+ def packmol_job(self, water_geo, ethanol_geo):
+ return PackmolJob([water_geo, ethanol_geo], [1000, 500],
+ [0., 0., 0., 50., 50., 50.], 'path/to/packmol', name='my_job',
+ tol= 2.1, n_tasks = 1, n_cpus = 1,
+ memory = Memory(1, unit=Memory.UNIT_GB),
+ runtime = timedelta(minutes=15))
+
def test_gen_input(self, packmol_obj, water_geo, ethanol_geo):
- job, input_file, _ = packmol_obj
+ job, input_file, _ = packmol_obj
open_mock = mock_open()
path = 'some/random/path'
geo0_to_xyz = Mock()
@@ -84,8 +94,9 @@ end structure
assert job.command == cmd
- def test_parse_result(self, packmol_obj, water_geo: Geometry,
- ethanol_geo: Geometry):
+
+
+ def test_parse_result(self, packmol_obj, packmol_job: PackmolJob, job_tester: JobTester):
job, _, _ = packmol_obj
geo_mock = Mock()
result_mock = Mock()
@@ -105,14 +116,25 @@ end structure
assert job._state == _JobState.SUCCESSFUL
+
+ testdata_dir = Path(__file__).resolve().parent.parent / 'testdata'
+ caffeine_geo = Geometry.from_xyz_file(testdata_dir / 'caffeine.xyz')
+ # to test the Restul object parse_result it suffices to test using any xyz file as input
+ job_tester.test_parse_result(job=packmol_job,
+ contents= {},
+ out_files= {'mixture.xyz' : testdata_dir / 'caffeine.xyz'},
+ expected_result={'box': caffeine_geo },)
+
+ # check if the job state is set to successful
+ assert packmol_job.is_successful
+
+
def test_parse_result_no_output_file(self, packmol_obj, tmp_path):
- job, _, _ = packmol_obj
+ job, _, _ = packmol_obj
job.id = 1
job._state = _JobState.RUNNING
job.parse_result(tmp_path)
-
- assert job._state == _JobState.FAILED
+
+ assert job._state == _JobState.FAILED
assert ('[Errno 2] No such file or '
'directory: ' in job.result.reason.msg)
-
-
diff --git a/test/models/test_kinetics.py b/test/models/test_kinetics.py
index 050a4391e77c7f32a4cb489e0b17cb53669fcba4..28666615fe7682c1a158bf0a8b7aab89d539fc60 100644
--- a/test/models/test_kinetics.py
+++ b/test/models/test_kinetics.py
@@ -1,9 +1,12 @@
+from unittest.mock import Mock, call
+
import numpy as np
import pytest
from chemtrayzer.models.kinetic_fits import ModifiedArrheniusRate
+
class TestModifiedArrheniusRate:
@pytest.mark.parametrize('k, T',
@@ -25,7 +28,7 @@ class TestModifiedArrheniusRate:
# add about 0.1% noise to the data
k = model.k(T) * [0.99955, 0.99919, 0.99937, 0.99942, 1.00004, 1.00062,
0.99936, 1.00078, 1.00064, 0.99912, 0.99993, 0.99937]
-
+
fitted_model, residual = ModifiedArrheniusRate.fit(T, k)
# accept 0.2% error in the fitted data
@@ -42,4 +45,3 @@ class TestModifiedArrheniusRate:
assert fitted_model.A == pytest.approx(38700)
assert fitted_model.b == pytest.approx(2.7)
assert fitted_model.E_a == pytest.approx(6260)
-
diff --git a/test/reaction_sampling/MDReactionSamplingCLI/ams/config.toml b/test/reaction_sampling/MDReactionSamplingCLI/ams/config.toml
new file mode 100644
index 0000000000000000000000000000000000000000..73b37c18ed527fb16762877b33fde9716f736449
--- /dev/null
+++ b/test/reaction_sampling/MDReactionSamplingCLI/ams/config.toml
@@ -0,0 +1,63 @@
+
+packmolpath = "packmol" # path to packmol exe
+bond_initial_threshold = 0.6 # bonds with bond orders below are regarded
+ # as non-existent in the first frame
+bond_breaking_threshold = 0.4 # bonds are regarded as breaking if their
+ # bond order drops below this value
+bond_forming_threshold = 0.9 # bonds are regarded as forming if their
+ # bond order rises above this value
+molecule_stable_time = 3.1 # minimum lifetime in fs to mark molecules
+ # as stable for recrossing filter. Stable
+ # molecules can serve as reactants and
+ # products, unstable molecules are regarded
+ # as intermediates
+reaction_path_margin = 21 # number of geometries to save as reaction
+ # path before and after a reaction event
+calculate_nvt_rate_coeffs = false # toggle the computation of canonical
+ # ensemble rate coefficients (NVT)
+confidence = 0.95 # confidence interval for the rate
+ # coefficient error bounds (0...1)
+start = 1.0 # time of the trajectory to start the rate
+ # coefficient analysis from
+
+[md]
+program = "ams" # molecular dynamics program to use
+number_of_steps = 1000 # number of timesteps
+timestep = 0.5 # size of a single timestep in femto seconds
+integration_method = "leapfrog" # integration method
+sampling_frequency = 100 # number of timesteps after which the next
+ # frame is written to disk during the
+ # simulation
+seed = 42 # seed used to generate initial velocity
+temperature = 300 # simulation temperature in Kelvin, if
+ # constant-T simulation
+box_size = [10, 10, 10] # size of the simualtion box
+box_origin = [0, 0, 0] # origin of the simulation box
+pbc = [true, true, true] # periodic boundary conditions per axis
+
+# barostat NOT IMPLEMENTED yet
+# pressure = 101325 # simulation pressure in Pascal
+
+[md.thermostat]
+type = "Nosé-Hoover" # thermostat used during the simulation
+tau = 1.1 # relaxation time of the thermostat [fs]
+chain_length = 5 # number of thermostats in the Nosé-Hoover
+ # chain
+
+# [md.barostat] # NOT IMPLEMENTED YET
+# tau = 1.0 # relaxation time of the barostat [fs]
+# # was held constant
+# type = "berendsen" # barostat used during
+# # simulation
+
+[md.lammps]
+executable = "lmp" # path to the LAMMPS executable
+reaxff = "ffield.reax" # path to the ReaxFF force field file
+n_cpus = 1
+n_tasks = 2
+memory = 4048
+runtime = "12:00:00"
+
+[md.ams]
+executable = "ams" # path to the AMS executable
+# ...
diff --git a/test/reaction_sampling/MDReactionSamplingCLI/config.toml b/test/reaction_sampling/MDReactionSamplingCLI/config.toml
index 1eeee970a2207c68a5785ff38f00c10935cf3bdd..8f042d0b1c99e41fa0000ddfdc5a213bf2363aa9 100644
--- a/test/reaction_sampling/MDReactionSamplingCLI/config.toml
+++ b/test/reaction_sampling/MDReactionSamplingCLI/config.toml
@@ -26,8 +26,8 @@ number_of_steps = 1000 # number of timesteps
timestep = 0.5 # size of a single timestep in femto seconds
integration_method = "leapfrog" # integration method
sampling_frequency = 100 # number of timesteps after which the next
- # frame is written to disk during the
- # simulation
+ # frame is written to disk during the
+ # simulation
seed = 42 # seed used to generate initial velocity
temperature = 300 # simulation temperature in Kelvin, if
# constant-T simulation
@@ -50,6 +50,8 @@ chain_length = 5 # number of thermostats in the Nosé-Hoover
# type = "berendsen" # barostat used during
# # simulation
+# In case you want to run LAMMPS simulations, you need to supply the relevant
+# information:
[md.lammps]
executable = "lmp" # path to the LAMMPS executable
reaxff = "ffield.reax" # path to the ReaxFF force field file
@@ -58,6 +60,13 @@ n_tasks = 2
memory = 4048
runtime = "12:00:00"
+# If you only want to analyze LAMMPS trajectories, you need to tell ChemTraYzer
+# which atom type of the force-field corresponds to which chemical element:
+[md.lammps.atom_type_mapping]
+1 = 1 # ReaxFF atom type 1 corresponds to hydrogen (atomic number 1)
+2 = 6 # atomic number 6 = carbon
+3 = 8 # atomic number 8 = oxygen
+
[md.ams]
executable = "ams" # path to the AMS executable
# ...
diff --git a/test/reaction_sampling/MDReactionSamplingCLI/lammps/config_atom_types.toml b/test/reaction_sampling/MDReactionSamplingCLI/lammps/config_atom_types.toml
new file mode 100644
index 0000000000000000000000000000000000000000..cc330c08dcb6bcc8dcd9702841a59a82a96c81ae
--- /dev/null
+++ b/test/reaction_sampling/MDReactionSamplingCLI/lammps/config_atom_types.toml
@@ -0,0 +1,64 @@
+
+packmolpath = "packmol" # path to packmol exe
+bond_initial_threshold = 0.6 # bonds with bond orders below are regarded
+ # as non-existent in the first frame
+bond_breaking_threshold = 0.4 # bonds are regarded as breaking if their
+ # bond order drops below this value
+bond_forming_threshold = 0.9 # bonds are regarded as forming if their
+ # bond order rises above this value
+molecule_stable_time = 3.1 # minimum lifetime in fs to mark molecules
+ # as stable for recrossing filter. Stable
+ # molecules can serve as reactants and
+ # products, unstable molecules are regarded
+ # as intermediates
+reaction_path_margin = 21 # number of geometries to save as reaction
+ # path before and after a reaction event
+calculate_nvt_rate_coeffs = false # toggle the computation of canonical
+ # ensemble rate coefficients (NVT)
+confidence = 0.95 # confidence interval for the rate
+ # coefficient error bounds (0...1)
+start = 1.0 # time of the trajectory to start the rate
+ # coefficient analysis from
+
+[md]
+program = "lammps" # molecular dynamics program to use
+number_of_steps = 1000 # number of timesteps
+timestep = 0.5 # size of a single timestep in femto seconds
+integration_method = "leapfrog" # integration method
+sampling_frequency = 100 # number of timesteps after which the next
+ # frame is written to disk during the
+ # simulation
+seed = 42 # seed used to generate initial velocity
+temperature = 300 # simulation temperature in Kelvin, if
+ # constant-T simulation
+box_size = [10, 10, 10] # size of the simualtion box
+box_origin = [0, 0, 0] # origin of the simulation box
+pbc = [true, true, true] # periodic boundary conditions per axis
+
+# barostat NOT IMPLEMENTED yet
+# pressure = 101325 # simulation pressure in Pascal
+
+[md.thermostat]
+type = "Nosé-Hoover" # thermostat used during the simulation
+tau = 1.1 # relaxation time of the thermostat [fs]
+chain_length = 5 # number of thermostats in the Nosé-Hoover
+ # chain
+
+# [md.barostat] # NOT IMPLEMENTED YET
+# tau = 1.0 # relaxation time of the barostat [fs]
+# # was held constant
+# type = "berendsen" # barostat used during
+# # simulation
+
+[md.lammps]
+executable = "lmp" # path to the LAMMPS executable
+reaxff = "ffield.reax" # path to the ReaxFF force field file
+n_cpus = 1
+n_tasks = 2
+memory = 4048
+runtime = "12:00:00"
+atom_types = ["O", "O", "H", "C", "H", "H", "H"]
+
+[md.ams]
+executable = "lammps" # path to the AMS executable
+# ...
diff --git a/test/reaction_sampling/MDReactionSamplingCLI/lammps/config_type_mapping.toml b/test/reaction_sampling/MDReactionSamplingCLI/lammps/config_type_mapping.toml
new file mode 100644
index 0000000000000000000000000000000000000000..92edb86c44b892ac19b1857da4398baa6953f157
--- /dev/null
+++ b/test/reaction_sampling/MDReactionSamplingCLI/lammps/config_type_mapping.toml
@@ -0,0 +1,67 @@
+
+packmolpath = "packmol" # path to packmol exe
+bond_initial_threshold = 0.6 # bonds with bond orders below are regarded
+ # as non-existent in the first frame
+bond_breaking_threshold = 0.4 # bonds are regarded as breaking if their
+ # bond order drops below this value
+bond_forming_threshold = 0.9 # bonds are regarded as forming if their
+ # bond order rises above this value
+molecule_stable_time = 3.1 # minimum lifetime in fs to mark molecules
+ # as stable for recrossing filter. Stable
+ # molecules can serve as reactants and
+ # products, unstable molecules are regarded
+ # as intermediates
+reaction_path_margin = 21 # number of geometries to save as reaction
+ # path before and after a reaction event
+calculate_nvt_rate_coeffs = false # toggle the computation of canonical
+ # ensemble rate coefficients (NVT)
+confidence = 0.95 # confidence interval for the rate
+ # coefficient error bounds (0...1)
+start = 1.0 # time of the trajectory to start the rate
+ # coefficient analysis from
+
+[md]
+program = "lammps" # molecular dynamics program to use
+number_of_steps = 1000 # number of timesteps
+timestep = 0.5 # size of a single timestep in femto seconds
+integration_method = "leapfrog" # integration method
+sampling_frequency = 100 # number of timesteps after which the next
+ # frame is written to disk during the
+ # simulation
+seed = 42 # seed used to generate initial velocity
+temperature = 300 # simulation temperature in Kelvin, if
+ # constant-T simulation
+box_size = [10, 10, 10] # size of the simualtion box
+box_origin = [0, 0, 0] # origin of the simulation box
+pbc = [true, true, true] # periodic boundary conditions per axis
+
+# barostat NOT IMPLEMENTED yet
+# pressure = 101325 # simulation pressure in Pascal
+
+[md.thermostat]
+type = "Nosé-Hoover" # thermostat used during the simulation
+tau = 1.1 # relaxation time of the thermostat [fs]
+chain_length = 5 # number of thermostats in the Nosé-Hoover
+ # chain
+
+# [md.barostat] # NOT IMPLEMENTED YET
+# tau = 1.0 # relaxation time of the barostat [fs]
+# # was held constant
+# type = "berendsen" # barostat used during
+# # simulation
+
+[md.lammps]
+executable = "lmp" # path to the LAMMPS executable
+reaxff = "ffield.reax" # path to the ReaxFF force field file
+n_cpus = 1
+n_tasks = 2
+memory = 4048
+runtime = "12:00:00"
+[md.lammps.atom_type_mapping] # atom type mapping from force field to element type e.g. 1 : H, 2:C, 3:O
+1 = 1
+2 = 6
+3 = 8
+
+[md.ams]
+executable = "lammps" # path to the AMS executable
+# ...
diff --git a/test/reaction_sampling/test_atomutils.py b/test/reaction_sampling/test_atomutils.py
index 42591e5395777050624b26aa67ebed8ccaafabc2..b35db54db608ff94079b9d5d40f13f5b5232c2d0 100644
--- a/test/reaction_sampling/test_atomutils.py
+++ b/test/reaction_sampling/test_atomutils.py
@@ -2,7 +2,9 @@ from collections import Counter
from itertools import combinations
from typing import Callable, Tuple
+import numpy as np
import pytest
+
from chemtrayzer.core.coords import Geometry
from chemtrayzer.core.periodic_table import Element
from chemtrayzer.core.periodic_table import PERIODIC_TABLE as PTOE
@@ -19,7 +21,7 @@ def default_nn_func() -> Callable[[Tuple[Element, Element]], float]:
def func(atom_types: Tuple[Element,Element]) -> float:
return 6
return func
-
+
@pytest.fixture
def default_mm_func() -> Callable[[Tuple[Element, Element]], float]:
def func(atom_types: Tuple[Element,Element]) -> float:
@@ -27,19 +29,19 @@ def default_mm_func() -> Callable[[Tuple[Element, Element]], float]:
return func
@pytest.fixture
-def default_r0_func() -> Callable[[Tuple[Element, Element]], float]:
+def default_r0_func() -> Callable[[Tuple[Element, Element]], float]:
def func(atom_types: Tuple[Element,Element]) -> float:
- return (atom_types[0].covalent_radius + atom_types[1].covalent_radius) * 1.2
+ return sum(a.covalent_radius for a in atom_types) * 1.2
return func
-
+
@pytest.fixture
def r0_atom_pair_property(default_r0_func):
return AtomPairProperty(default_func=default_r0_func)
-
+
@pytest.fixture
def nn_atom_pair_property(default_nn_func):
return AtomPairProperty(default_func=default_nn_func)
-
+
@pytest.fixture
def mm_atom_pair_property(default_mm_func):
return AtomPairProperty(default_func=default_mm_func)
@@ -49,24 +51,28 @@ def step_switching_function(r0_atom_pair_property):
return StepSwitchingFunction(r0=r0_atom_pair_property)
@pytest.fixture
-def rational_switching_function(r0_atom_pair_property,
- nn_atom_pair_property,
+def rational_switching_function(r0_atom_pair_property,
+ nn_atom_pair_property,
mm_atom_pair_property):
- return RationalSwitchingFunction(r0=r0_atom_pair_property,
- nn=nn_atom_pair_property,
+ return RationalSwitchingFunction(r0=r0_atom_pair_property,
+ nn=nn_atom_pair_property,
mm=mm_atom_pair_property)
+
+
+expected_selection_results = ((0, 1), (0, 7), (2, 4), (1, 2), (0, 4), (3, 4), (2, 7), (1, 5), (3, 7), (0, 2), (0, 5), (1, 6), (2, 5), (1, 3), (3, 5), (0, 3), (1, 4), (0, 6), (2, 3), (1, 7), (2, 6), (3, 6))
+
class TestAtomPairProperty:
-
+
def test_set_atom_pair_property(self, r0_atom_pair_property,):
- r0_atom_pair_property[PTOE['C'], PTOE['H']] = 1.2
+ r0_atom_pair_property[frozenset({PTOE['C'], PTOE['H']})] = 1.2
assert r0_atom_pair_property[PTOE['C'], PTOE['H']] == 1.2
assert r0_atom_pair_property[PTOE['H'], PTOE['C']] == 1.2
assert r0_atom_pair_property[1, 6] == 1.2
assert r0_atom_pair_property['H', 'C'] == 1.2
def test_default_atom_pair_property(self, r0_atom_pair_property, default_r0_func: Callable[[Tuple[Element, Element]], float]):
- assert (r0_atom_pair_property[PTOE['C'], PTOE['H']]
+ assert (r0_atom_pair_property[PTOE['C'], PTOE['H']]
== default_r0_func((PTOE['C'], PTOE['H'])))
def test_array(self, r0_atom_pair_property, water_geo):
@@ -74,8 +80,9 @@ class TestAtomPairProperty:
for (atom1, atom_type1), (atom2, atom_type2) \
in combinations(enumerate(water_geo.atom_types), 2):
assert r0_atom_pair_property[atom_type1, atom_type2] == array[atom1][atom2]
+ for self_distance in np.diag(array):
+ assert self_distance == 0
-
class TestStepSwitchingFunction:
def test_default_r0(self,step_switching_function, default_r0_func):
@@ -84,7 +91,7 @@ class TestStepSwitchingFunction:
def test_call(self, step_switching_function):
assert step_switching_function(0.5, (PTOE['C'], PTOE['H'])) == 1
assert step_switching_function(1.9, (PTOE['C'], PTOE['H'])) == 0
-
+
def test_array(self, step_switching_function, water_geo):
array = step_switching_function.array(water_geo.coords, water_geo.atom_types)
dist_array = calc_distance_matrix(water_geo.coords)
@@ -97,9 +104,11 @@ class TestStepSwitchingFunction:
assert step_switching_function(dist, atom_types=atom_types) == array[j][i]
+
+
class TestRationalSwitchingFunction:
- def test_setup_and_call(self, rational_switching_function):
+ def test_setup_and_call(self, rational_switching_function):
atom_types = (PTOE['N'], PTOE['C'])
rational_switching_function.r0[atom_types] = 1.5
rational_switching_function.nn[atom_types] = 8
diff --git a/test/reaction_sampling/test_barrierless.py b/test/reaction_sampling/test_barrierless.py
index 065a9b5533519ee92d187c81d035102e4b74e573..89bd53f882c7c1b7470fa77f8350d6e368311875 100644
--- a/test/reaction_sampling/test_barrierless.py
+++ b/test/reaction_sampling/test_barrierless.py
@@ -14,8 +14,8 @@ def test_is_barrierless():
reaction = Reaction(reactants=[OH_radical,H_radical], products=[Water] )
- assert isBarrierless(Reac=reaction)==True
-
+ assert isBarrierless(Reac=reaction) is True
+
def test_test_is_NOT_barrierless2():
'''
test if function correctly detects a not-barrierless reaction
@@ -26,5 +26,4 @@ def test_test_is_NOT_barrierless2():
reaction = Reaction(reactants=[OH_radical,H_radical], products=[Water] )
- assert isBarrierless(Reac=reaction)==False
-
+ assert isBarrierless(Reac=reaction) is False
diff --git a/test/reaction_sampling/test_broken_traj.py b/test/reaction_sampling/test_broken_traj.py
index 40907eb08eaa21f4959798cd9675ae3c593d9dac..fce9575b7da55b2e1fc9949b6e25e83b816e0ec9 100644
--- a/test/reaction_sampling/test_broken_traj.py
+++ b/test/reaction_sampling/test_broken_traj.py
@@ -14,8 +14,6 @@ def test_working_traj(ams_test_data_path):
def test_unfinished_traj_moved(ams_test_data_path):
parser = AMSTrajectoryParser(ams_test_data_path / 'unfinished_traj_moved' / 'ams.rkf')
-
+
def test_unfinished_traj_terminated(ams_test_data_path):
parser = AMSTrajectoryParser(ams_test_data_path / 'unfinished_traj_terminated' / 'ams.rkf')
-
-
diff --git a/test/reaction_sampling/test_nvt_rates.py b/test/reaction_sampling/test_nvt_rates.py
index e8abf5e114d7d80c9b8747b5076726209dd6d882..13642b9ebeaa90f1cb4b7df81f6392f9a8b91f4a 100644
--- a/test/reaction_sampling/test_nvt_rates.py
+++ b/test/reaction_sampling/test_nvt_rates.py
@@ -1,12 +1,13 @@
-import pytest
-
-from chemtrayzer.reaction_sampling.reaction_detection import NVTRateConstants
+import warnings
from collections import defaultdict
+
import numpy as np
+import pytest
import rdkit
-from chemtrayzer.core.chemid import Species, Reaction
+from chemtrayzer.core.chemid import Reaction, Species
+from chemtrayzer.reaction_sampling.reaction_detection import NVTRateConstants
-logger =rdkit.RDLogger.logger()
+logger = rdkit.RDLogger.logger() # type: ignore
logger.setLevel(0)
@@ -15,7 +16,10 @@ def reaction_data():
"""
Sets up input and output for a rate constants calculation: initial species, reaction list, timestep and volume, confidence level, and results
"""
- initial_numbers = {Species.from_smiles('O=O'): 5, Species.from_smiles('[H][H]'): 10}
+ with warnings.catch_warnings():
+ warnings.simplefilter(action="ignore", category=UserWarning, )
+ # ignore: UserWarning: Generating a Species object from SMILES can lead to unexpected results. In our experience, InChIs are more reliable and should be used instead.
+ initial_numbers = {Species.from_smiles('O=O'): 5, Species.from_smiles('[H][H]'): 10}
timestep = 0.25
volume = 343.0
confidence = 0.9
@@ -54,7 +58,10 @@ def reaction_data():
for line in reaction_list.split('\n'):
n, r = line.split(':')
re, pr = r.split('->')
- reax = Reaction([Species.from_smiles(mol.strip()) for mol in re.split('+')], [Species.from_smiles(mol.strip()) for mol in pr.split('+')])
+ with warnings.catch_warnings():
+ warnings.simplefilter(action="ignore", category=UserWarning, )
+ # ignore: UserWarning: Generating a Species object from SMILES can lead to unexpected results. In our experience, InChIs are more reliable and should be used instead.
+ reax = Reaction([Species.from_smiles(mol.strip()) for mol in re.split('+')], [Species.from_smiles(mol.strip()) for mol in pr.split('+')])
reactions_by_time[float(n)].append(reax)
# reaction hash, k, k_low, k_upper, #events
diff --git a/test/reaction_sampling/test_reaction_detection.py b/test/reaction_sampling/test_reaction_detection.py
index 7656893700f42304f98c9f1df61f27bc2fe17ead..efdbd6fa39ffe319fda3ff811bc081d9a844d88f 100644
--- a/test/reaction_sampling/test_reaction_detection.py
+++ b/test/reaction_sampling/test_reaction_detection.py
@@ -29,20 +29,20 @@ def get_h2_o2_ams_trajectory():
def get_reaction_list_1():
expected_reaction_list_1 = '''These reactions were found:
time[fs]: Reaction
- 475.00: O=O + O=O + [H][H] -> [O]O + [O]O
- 490.00: O=O + [O]O + [H][H] -> OO + [O]O
- 545.00: OO -> [OH] + [OH]
+ 475.00: O=O + O=O + [H][H] -> [H]O=O + [H]O=O
+ 490.00: O=O + [H]O=O + [H][H] -> [H]O=O[H] + [H]O=O
+ 545.00: [H]O=O[H] -> [OH] + [OH]
560.00: [OH] + [H][H] -> O + [H]
575.00: O + [H] -> [H]O([H])[H]
- 585.00: O=O + [H] -> [O]O
- 590.00: [H]O([H])[H] + [O]O + [H][H] -> [OH] + O + O + [H]
- 605.00: [O]O + [OH] + [H][H] -> OO + O
+ 585.00: O=O + [H] -> [H]O=O
+ 590.00: [H]O([H])[H] + [H]O=O + [H][H] -> [OH] + O + O + [H]
+ 605.00: [H]O=O + [OH] + [H][H] -> [H]O=O[H] + O
610.00: [OH] + [H][H] -> [H]O([H])[H]
630.00: [H]O([H])[H] -> O + [H]
- 650.00: [O]O + [H][H] -> OO + [H]
- 660.00: OO + [H] -> [O]O + [H][H]
+ 650.00: [H]O=O + [H][H] -> [H]O=O[H] + [H]
+ 660.00: [H]O=O[H] + [H] -> [H]O=O + [H][H]
665.00: O + [H] -> [H]O([H])[H]
- 680.00: OO + [O]O + [H][H] -> OO + [OH] + O
+ 680.00: [H]O=O[H] + [H]O=O + [H][H] -> [H]O=O[H] + [OH] + O
695.00: [H]O([H])[H] + [OH] + O -> O + O + O
'''
return expected_reaction_list_1
@@ -52,19 +52,19 @@ def get_reaction_list_1():
def get_reaction_list_2():
expected_reaction_list_2 = '''These reactions were found:
time[fs]: Reaction
- 470.00: O=O + O=O + [H][H] -> [O]O + [O]O
- 485.00: [O][O] + [O]O + [H][H] -> OO + [O]O
- 540.00: OO -> [OH] + [OH]
+ 470.00: O=O + O=O + [H][H] -> [H]O=O + [H]O=O
+ 485.00: O=O + [H]O=O + [H][H] -> [H]O=O[H] + [H]O=O
+ 540.00: [H]O=O[H] -> [OH] + [OH]
560.00: [OH] + [H][H] -> O + [H]
570.00: O + [H] -> [H]O([H])[H]
- 585.00: [H]O([H])[H] + O=O + [O]O + [H][H] -> [H]O=O + [OH] + O + O
- 600.00: [O]O + [OH] + [H][H] -> OO + O
+ 585.00: [H]O([H])[H] + O=O + [H]O=O + [H][H] -> [H]O=O + [OH] + O + O
+ 600.00: [H]O=O + [OH] + [H][H] -> [H]O=O[H] + O
605.00: [OH] + [H][H] -> [H]O([H])[H]
630.00: [H]O([H])[H] -> O + [H]
- 645.00: [O]O + [H][H] -> OO + [H]
- 655.00: OO + [H] -> [O]O + [H][H]
+ 645.00: [H]O=O + [H][H] -> [H]O=O[H] + [H]
+ 655.00: [H]O=O[H] + [H] -> [H]O=O + [H][H]
665.00: O + [H] -> [H]O([H])[H]
- 675.00: OO + [O]O + [H][H] -> OO + [OH] + O
+ 675.00: [H]O=O[H] + [H]O=O + [H][H] -> [H]O=O[H] + [OH] + O
695.00: [H]O([H])[H] + [OH] + O -> O + O + O
'''
return expected_reaction_list_2
@@ -74,34 +74,34 @@ def get_reaction_list_2():
def get_reaction_list_3():
expected_reaction_list_3 = '''These reactions were found:
time[fs]: Reaction
- 470.00: O=O + [H][H] -> [O]O + [H]
- 475.00: O=O + [H] -> [O]O
+ 470.00: O=O + [H][H] -> [H]O=O + [H]
+ 475.00: O=O + [H] -> [H]O=O
485.00: [H][H] -> [H] + [H]
- 490.00: O=O + [H] -> [O]O
- 490.00: [O]O + [H] -> OO
- 545.00: OO -> [OH] + [OH]
+ 490.00: O=O + [H] -> [H]O=O
+ 490.00: [H]O=O + [H] -> [H]O=O[H]
+ 545.00: [H]O=O[H] -> [OH] + [OH]
560.00: [OH] + [H][H] -> O + [H]
575.00: O + [H] -> [H]O([H])[H]
575.00: [H][H] -> [H] + [H]
- 580.00: [O]O + [H] -> OO
- 585.00: O=O + [H] -> [O]O
- 585.00: [H]O([H])[H] + OO -> [H]OO([H])[H] + O
- 590.00: [H]OO([H])[H] -> [OH] + O
+ 580.00: [H]O=O + [H] -> [H]O=O[H]
+ 585.00: O=O + [H] -> [H]O=O
+ 585.00: [H]O([H])[H] + [H]O=O[H] -> [H]O=O([H])[H] + O
+ 590.00: [H]O=O([H])[H] -> [OH] + O
600.00: [H][H] -> [H] + [H]
605.00: [OH] + [H][H] -> O + [H]
605.00: [OH] + [H] -> O
- 605.00: [O]O + [H] -> OO
+ 605.00: [H]O=O + [H] -> [H]O=O[H]
610.00: O + [H] -> [H]O([H])[H]
630.00: [H]O([H])[H] -> O + [H]
645.00: O -> [OH] + [H]
645.00: [H][H] -> [H] + [H]
650.00: [OH] + [H] -> O
- 650.00: [O]O + [H] -> OO
- 660.00: OO + [H] -> [O]O + [H][H]
+ 650.00: [H]O=O + [H] -> [H]O=O[H]
+ 660.00: [H]O=O[H] + [H] -> [H]O=O + [H][H]
665.00: O + [H] -> [H]O([H])[H]
675.00: [H][H] -> [H] + [H]
- 680.00: OO + [H] -> [OH] + O
- 680.00: [O]O + [H] -> OO
+ 680.00: [H]O=O[H] + [H] -> [OH] + O
+ 680.00: [H]O=O + [H] -> [H]O=O[H]
695.00: [H]O([H])[H] + [OH] + O -> O + O + O
'''
return expected_reaction_list_3
@@ -217,8 +217,8 @@ def test_get_mdmolecule_from_atom_id(get_simple_frame_graph, get_simple_mdmolecu
mol = reaction_detection.get_mdmolecule_from_atom_id(get_simple_frame_graph, atomid, frame_number)
assert mol.start_frame == get_simple_mdmolecule.start_frame
assert mol.end_frame() == get_simple_mdmolecule.end_frame()
- assert mol.graph.atoms() == get_simple_mdmolecule.graph.atoms()
- assert mol.graph.bonds() == get_simple_mdmolecule.graph.bonds()
+ assert mol.graph.atoms == get_simple_mdmolecule.graph.atoms
+ assert mol.graph.bonds == get_simple_mdmolecule.graph.bonds
class TestReactionDetector:
@@ -234,7 +234,7 @@ class TestReactionDetector:
reaction_detector.detect()
assert get_reaction_list_1 == reaction_detector.reaction_list_message(smiles=True)
-
+
def test_reaction_detection_bond_thresholds(self, get_h2_o2_ams_trajectory, get_reaction_list_2):
logger = rdkit.RDLogger.logger()
logger.setLevel(0)
@@ -245,7 +245,7 @@ class TestReactionDetector:
molecule_stable_time=0.5)
reaction_detector.detect()
assert get_reaction_list_2 == reaction_detector.reaction_list_message(smiles=True)
-
+
def test_reaction_detection_stable_molecule_threshold(self, get_h2_o2_ams_trajectory, get_reaction_list_3):
logger = rdkit.RDLogger.logger()
@@ -272,24 +272,25 @@ class TestReactionDetector:
# test function: read coordinates of 1,2,3 from trajectory @ time 0
mol_geo, mol_graph = reaction_detector.get_geometry_and_graph_for_mdmolecule(mol1, timestep=0)
- assert list(mol_graph.atoms()) == [0, 1, 2]
- assert list(mol_graph.bonds()) == [(0, 1), (0, 2)]
- np.testing.assert_allclose(mol_geo.coords, get_test_geometry_1.coords, rtol=1e-04)
+ assert mol_graph.atoms == (0, 1, 2)
+ assert mol_graph.bonds == ((0, 1), (0, 2))
+ np.testing.assert_allclose(mol_geo.coords, get_test_geometry_1.coords, rtol=1e-5)
# test function: read coordinates of 1,2,3 from trajectory, no time specified, should give time @ len(traj)/2
mol_geo, mol_graph = reaction_detector.get_geometry_and_graph_for_mdmolecule(mol1)
- assert list(mol_graph.atoms()) == [0, 1, 2]
- assert list(mol_graph.bonds()) == [(0, 1), (0, 2)]
- np.testing.assert_allclose(mol_geo.coords, get_test_geometry_2.coords, rtol=1e-04)
+ assert mol_graph.atoms == (0, 1, 2)
+ assert mol_graph.bonds == ((0, 1), (0, 2))
+ np.testing.assert_allclose(mol_geo.coords, get_test_geometry_2.coords, rtol=1e-5)
# test function: read coordinates of 6, 11, 14 from trajectory @ time 200 (end) and wrap atoms along PBC
mol_geo, mol_graph = reaction_detector.get_geometry_and_graph_for_mdmolecule(mol2, timestep=200)
- assert list(mol_graph.atoms()) == [0, 1, 2]
- assert list(mol_graph.bonds()) == [(0, 1), (0, 2)]
+ assert mol_graph.atoms == (0, 1, 2)
+ assert mol_graph.bonds == ((0, 1), (0, 2))
np.testing.assert_allclose(mol_geo.coords, get_test_geometry_3.coords, rtol=1e-04)
+
def test_create_mdmolecule_network(self, get_h2_o2_ams_trajectory, get_simple_frame_graph_list, get_simple_mdmolecule_network_with_intermediate):
reaction_detector = reaction_detection.ReactionDetector(get_h2_o2_ams_trajectory,
bond_initial_threshold=0.5,
@@ -305,8 +306,8 @@ class TestReactionDetector:
for m, test_m in zip(reaction_detector.mdmolecules, [mol1, mol2, mol3]):
assert m.start_frame == test_m.start_frame
assert m.end_frame() == test_m.end_frame()
- assert m.graph.atoms() == test_m.graph.atoms()
- assert m.graph.bonds() == test_m.graph.bonds()
+ assert m.graph.atoms == test_m.graph.atoms
+ assert m.graph.bonds == test_m.graph.bonds
def test_filter_unstable_intermediates(self, get_h2_o2_ams_trajectory, get_simple_mdmolecule_network_with_intermediate):
reaction_detector = reaction_detection.ReactionDetector(get_h2_o2_ams_trajectory,
@@ -324,5 +325,5 @@ class TestReactionDetector:
for m, test_m in zip(reaction_detector.mdmolecules, [mol1, mol2]):
assert m.start_frame == test_m.start_frame
assert m.end_frame() == test_m.end_frame()
- assert m.graph.atoms() == test_m.graph.atoms()
- assert m.graph.bonds() == test_m.graph.bonds()
+ assert m.graph.atoms == test_m.graph.atoms
+ assert m.graph.bonds == test_m.graph.bonds
diff --git a/test/reaction_sampling/test_reaction_sampling_investigation.py b/test/reaction_sampling/test_reaction_sampling_investigation.py
index 298766e963ebcb1a3fe18b87df9b234886df82f5..1f935e6ff8ad4283a643440a392e4960a917f5fa 100644
--- a/test/reaction_sampling/test_reaction_sampling_investigation.py
+++ b/test/reaction_sampling/test_reaction_sampling_investigation.py
@@ -5,10 +5,11 @@ from unittest.mock import MagicMock, patch
from chemtrayzer.jobs.lammps import Lammps
import pytest
+from datetime import timedelta
from chemtrayzer.core.chemid import Reaction, Species
from chemtrayzer.core.coords import Geometry
from chemtrayzer.core.md import MDJob, MDMetadata
-from chemtrayzer.engine.cmdtools import UserError
+from chemtrayzer.engine.cmdtools import UserError, IllegalConfigError
from chemtrayzer.engine.investigation import InvestigationContext
from chemtrayzer.engine.testing import InvestigationTestCase, DummyJob
from chemtrayzer.jobs.ams import AMSMDJob, AMSTrajectoryParser
@@ -310,9 +311,16 @@ class MDReactionSamplingCLI:
"""base class for tests of the MD reaction sampling CLI"""
@pytest.fixture
- def config_path(self):
+ def ams_config_path(self):
here = pathlib.Path(__file__).parent.resolve()
- return here/'MDReactionSamplingCLI'/'config.toml'
+ return here/'MDReactionSamplingCLI'/'ams'/'config.toml'
+
+ @pytest.fixture
+ def lammps_config_path(self):
+ here = pathlib.Path(__file__).parent.resolve()
+ return {"mapping" : here/'MDReactionSamplingCLI'/'lammps'/'config_type_mapping.toml',
+ "types" :here/'MDReactionSamplingCLI'/'lammps'/'config_atom_types.toml', }
+
@pytest.fixture
def dummy_inves(self):
@@ -329,7 +337,7 @@ class MDReactionSamplingCLI:
with patch('chemtrayzer.reaction_sampling.'
'reaction_sampling_investigation.'
'MDReactionSamplingInvestigation',
- new=mock_cls) as mocked_cls:
+ new=mock_cls) as mocked_cls:
yield mocked_cls
class TestAnalyzeTrajCLI(MDReactionSamplingCLI):
@@ -342,53 +350,69 @@ class TestAnalyzeTrajCLI(MDReactionSamplingCLI):
spec=True) as mocked_cls:
yield mocked_cls
+ @pytest.fixture
+ def patch_LammpsTrajParser_cls(self):
+ with patch('chemtrayzer.reaction_sampling.'
+ 'reaction_sampling_investigation.'
+ 'LammpsTrajParser',
+ spec=True) as mocked_cls:
+ yield mocked_cls
+
@pytest.fixture
def traj_path(self, tmp_path):
traj_path = tmp_path/'traj.rkf'
traj_path.touch()
return traj_path
+ @pytest.fixture
+ def lammps_bond_dmp_path(self):
+ return pathlib.Path(__file__).parent.parent / 'jobs' / 'test_lammps' / 'TestLammpsReaxFFJob' / 'bond.dmp'
+
+ @pytest.fixture
+ def lammps_custom_dmp_path(self):
+ return pathlib.Path(__file__).parent.parent / 'jobs' / 'test_lammps' / 'TestLammpsReaxFFJob' / 'custom.dmp'
+
def test_rkf_file_not_found(self, tmp_path: pathlib.Path):
cli = AnalyzeTrajCLI(script=tmp_path/'__nonexistent__.py',
debug_mode=True)
config = tmp_path/'config.toml'
config.touch()
-
+
with pytest.raises(UserError, match='File not found:'):
cli.start(['my_script.py',
'--config', str(config),
- '-t', str(tmp_path/"nonexistent.rkf"),
- str(tmp_path/'workspace/'),])
+ str(tmp_path/'workspace/'),
+ '-t', str(tmp_path/"nonexistent.rkf"),])
@pytest.fixture
def cli(self, tmp_path: pathlib.Path,
tmp_working_dir,
- patch_MDReactionSamplingInvestigation_cls,
- traj_path: pathlib.Path,
- config_path: pathlib.Path):
+ patch_MDReactionSamplingInvestigation_cls):
"""create the cli"""
inves_cls: MagicMock = patch_MDReactionSamplingInvestigation_cls
cli = AnalyzeTrajCLI(script=tmp_path/'__nonexistent__.py',
debug_mode=True)
-
+
inves_cls.return_value.result = MDReactionSamplingInvestigation.Result()
-
+
return cli
- def test_investigation_creation(self,
+ def test_investigation_creation_ams(self,
patch_AMSTrajectoryParser_cls,
patch_MDReactionSamplingInvestigation_cls,
traj_path: pathlib.Path,
- config_path: pathlib.Path,
+ ams_config_path: pathlib.Path,
tmp_path: pathlib.Path,
cli: AnalyzeTrajCLI):
inves_cls: MagicMock = patch_MDReactionSamplingInvestigation_cls
parser_cls = patch_AMSTrajectoryParser_cls
-
+
cli.start(['my_script.py',
- '--config', str(config_path),
- '-t', str(traj_path),
- str(tmp_path/'workspace/'),])
+ # use blocking job system to avoid calls to SLURM, if installed
+ '--jobsystem', 'blocking',
+ '--config', str(ams_config_path),
+ str(tmp_path/'workspace/'),
+ '-t', str(traj_path),])
opts = inves_cls.call_args.kwargs['options']
traj_parser = inves_cls.call_args.kwargs['trajectoryparser']
@@ -411,7 +435,7 @@ class TestAnalyzeTrajCLI(MDReactionSamplingCLI):
patch_AMSTrajectoryParser_cls,
patch_MDReactionSamplingInvestigation_cls,
traj_path: pathlib.Path,
- config_path: pathlib.Path,
+ ams_config_path: pathlib.Path,
tmp_path: pathlib.Path,
cli: AnalyzeTrajCLI):
inves_cls: MagicMock = patch_MDReactionSamplingInvestigation_cls
@@ -432,12 +456,15 @@ class TestAnalyzeTrajCLI(MDReactionSamplingCLI):
nvtrates={h_abstr: (1.0, 0.5, 5.0, 6),
h_abstr.reverse(): (0., 0., 10., 0)}
)
-
+
cli.start(['my_script.py',
- '--config', str(config_path),
- '-t', str(traj_path),
+ # use blocking job system to avoid calls to SLURM, if installed
+ '--jobsystem', 'blocking',
+ '--config', str(ams_config_path),
str(tmp_path/'workspace/'),
- '-ojson', str(json_path)])
+ '-ojson', str(json_path),
+ '-t', str(traj_path),]
+)
assert json_path.exists()
with json_path.open() as f:
@@ -447,12 +474,11 @@ class TestAnalyzeTrajCLI(MDReactionSamplingCLI):
assert data['reaction_times'] == {'2.0': [0], '2.5': [0]}
assert data['nvt_rates'] == [[1.0, 0.5, 5.0, 6]]
-
def test_postprocessing_csv(self,
patch_AMSTrajectoryParser_cls,
patch_MDReactionSamplingInvestigation_cls,
traj_path: pathlib.Path,
- config_path: pathlib.Path,
+ ams_config_path: pathlib.Path,
tmp_path: pathlib.Path,
cli: AnalyzeTrajCLI):
inves_cls: MagicMock = patch_MDReactionSamplingInvestigation_cls
@@ -475,13 +501,15 @@ class TestAnalyzeTrajCLI(MDReactionSamplingCLI):
nvtrates={h_abstr: (1.0, 0.5, 5.0, 6),
h_abstr.reverse(): (0., 0., 10., 0)}
)
-
+
cli.start(['my_script.py',
- '--config', str(config_path),
- '-t', str(traj_path),
+ # use blocking job system to avoid calls to SLURM, if installed
+ '--jobsystem', 'blocking',
+ '--config', str(ams_config_path),
str(tmp_path/'workspace/'),
- '-ocsv', str(csv_path)])
-
+ '-ocsv', str(csv_path),
+ '-t', str(traj_path),])
+
assert rxns_path.exists()
with rxns_path.open() as f:
reader = csv.reader(f)
@@ -504,7 +532,77 @@ class TestAnalyzeTrajCLI(MDReactionSamplingCLI):
["2.0", "0"],
["2.5", "0"]]
-
+ def test_investigation_creation_lammps(self,
+ patch_LammpsTrajParser_cls,
+ patch_MDReactionSamplingInvestigation_cls,
+ lammps_custom_dmp_path: pathlib.Path,
+ lammps_bond_dmp_path: pathlib.Path,
+ lammps_config_path: pathlib.Path,
+ tmp_path: pathlib.Path,
+ cli: AnalyzeTrajCLI):
+ """The investigation should come to the same result, regardles off if atom types or mapping is used.
+ That way we can check only one of them. And later we can check if the options are the
+ same for both config files."""
+
+ inves_cls: MagicMock = patch_MDReactionSamplingInvestigation_cls
+ parser_cls = patch_LammpsTrajParser_cls
+
+
+ cli.start(['my_script.py',
+ # use blocking job system to avoid calls to SLURM, if installed
+ '--jobsystem', 'blocking',
+ '--config', str(lammps_config_path["mapping"]),
+ '-t', str(lammps_bond_dmp_path), str(lammps_custom_dmp_path), "--",
+ str(tmp_path),])
+
+ opts_mapping = inves_cls.call_args.kwargs['options']
+ traj_parser_mapping = inves_cls.call_args.kwargs['trajectoryparser']
+
+ cli.start(['my_script.py',
+ # use blocking job system to avoid calls to SLURM, if installed
+ '--jobsystem', 'blocking',
+ '--config', str(lammps_config_path["types"]),
+ '-t', str(lammps_bond_dmp_path), str(lammps_custom_dmp_path), "--",
+ str(tmp_path),])
+
+ opts_types = inves_cls.call_args.kwargs['options']
+ traj_parser_types = inves_cls.call_args.kwargs['trajectoryparser']
+
+ assert 'mdjobfactory' not in inves_cls.call_args.kwargs
+ assert traj_parser_types == parser_cls.return_value
+ assert opts_types.initial_geometry is None
+ assert opts_types.initial_composition is None
+ assert opts_types.bond_initial_threshold == 0.6
+ assert opts_types.bond_breaking_threshold == 0.4
+ assert opts_types.bond_forming_threshold == 0.9
+ assert opts_types.molecule_stable_time == 3.1
+ assert not opts_types.calculate_nvt_rate_coeffs
+ assert opts_types.reaction_path_margin == 21
+ assert opts_types.confidence == 0.95
+ assert opts_types.start == 1
+
+ #assert that opts1 and opts2 are identical
+ assert opts_mapping == opts_types
+
+ def test__create_traj_parser(self, cli: AnalyzeTrajCLI):
+ config_mock = {"md": {"program": "lammps", 'lammps': {}}}
+
+ metadata = MDMetadata()
+
+ cmd_args_mock = MagicMock()
+ cmd_args_mock.trajectory = "traj.rkf"
+
+ opts_mock = MagicMock()
+ #check no metadata in opts
+ with pytest.raises(IllegalConfigError, match='MD metadata is required for lammps simulations. Metadata is created based on the config.toml file.'):
+ opts_mock.metadata = None
+ cli._create_traj_parser(cmd_args=cmd_args_mock, opts=opts_mock, config=config_mock)
+
+ #cehck missing attributes in metadata
+ missing_metadata = ['number_of_steps', 'box_vectors', 'periodic_boundary_conditions', 'sampling_frequency', 'timestep']
+ with pytest.raises(IllegalConfigError, match=f'MD Metadata is missing the following data: {", ".join(missing_metadata)}. Metadata is created based on the config.toml file.'):
+ opts_mock.metadata = metadata
+ cli._create_traj_parser(cmd_args=cmd_args_mock, opts=opts_mock, config=config_mock)
class TestRunMDCli(MDReactionSamplingCLI):
@@ -525,11 +623,11 @@ class TestRunMDCli(MDReactionSamplingCLI):
inves_cls: MagicMock = patch_MDReactionSamplingInvestigation_cls
cli = RunMDCLI(script=tmp_path/'__nonexistent__.py',
debug_mode=True)
-
+
inves_cls.return_value.result = MDReactionSamplingInvestigation.Result()
-
+
return cli
-
+
@pytest.fixture
def h2_xyz(self, tmp_path: pathlib.Path):
h2_xyz = tmp_path/'H2.xyz'
@@ -539,17 +637,19 @@ class TestRunMDCli(MDReactionSamplingCLI):
def test_initial_composition(self,
patch_MDReactionSamplingInvestigation_cls,
patch_LammpsReaxFFJobFactory_cls,
- config_path: pathlib.Path,
+ lammps_config_path: pathlib.Path,
tmp_path: pathlib.Path,
cli: RunMDCLI,
h2_xyz: pathlib.Path):
inves_cls: MagicMock = patch_MDReactionSamplingInvestigation_cls
factory_cls = patch_LammpsReaxFFJobFactory_cls
-
+
cli.start(['my_script.py',
- '--config', str(config_path),
+ # use blocking job system to avoid calls to SLURM, if installed
+ '--jobsystem', 'blocking',
+ '--config', str(lammps_config_path["types"]),
'-c', "InChI=1S/O2/c1-2", "10", str(h2_xyz), "2", "--",
- str(tmp_path/'workspace/'),])
+ str(tmp_path/'workspace/'),])
opts = inves_cls.call_args.kwargs['options']
factory = inves_cls.call_args.kwargs['mdjobfactory']
@@ -568,4 +668,63 @@ class TestRunMDCli(MDReactionSamplingCLI):
assert not opts.calculate_nvt_rate_coeffs
assert opts.reaction_path_margin == 21
assert opts.confidence == 0.95
- assert opts.start == 1
\ No newline at end of file
+ assert opts.start == 1
+
+ def test_runtime_in_create(self,
+ patch_LammpsReaxFFJobFactory_cls,
+ lammps_config_path: pathlib.Path,
+ tmp_path: pathlib.Path,
+ cli: RunMDCLI,
+ h2_xyz: pathlib.Path):
+
+ cli.start(['my_script.py',
+ # use blocking job system to avoid calls to SLURM, if installed
+ '--jobsystem', 'blocking',
+ '--config', str(lammps_config_path["types"]),
+ '-c', "InChI=1S/O2/c1-2", "10", str(h2_xyz), "2", "--",
+ str(tmp_path/'workspace/'),])
+
+
+ cmd_args = MagicMock()
+ config = {}
+ config['md'] = {}
+ config['md']['lammps'] = {}
+ config['md']['program'] = "lammps"
+ config['md']['lammps']['n_cpus'] = 1
+ config['md']['lammps']['n_tasks'] = 1
+ config['md']['lammps']['memory'] = 1
+ config['md']['lammps']['executable'] = "lmp"
+ config['md']['lammps']['reaxff'] = "ffield.reax"
+
+ correct_runtimes = [
+ ("123:456", timedelta(hours=123, minutes=456)),
+ ("1:2", timedelta(hours=1, minutes=2)),
+ ("999:888:777", timedelta(hours=999, minutes=888, seconds=777)),
+ ("42:100", timedelta(hours=42, minutes=100)),
+ ("987654321:123456789", timedelta(hours=987654321, minutes=123456789)),
+ ("56:78:90", timedelta(hours=56, minutes=78, seconds=90))]
+
+ wrong_runtimes = [
+ "123:456:",
+ "123::456",
+ "123",
+ "abc:123:456",
+ "123:456:789:1011",
+ "12:34:56:78",
+ ":123:456",
+ "123:",
+ ":123",
+ "123:abc:456"]
+
+ # check if the correct runtimes are accepted
+ for runtime in correct_runtimes:
+ config['md']['lammps']['runtime'] = runtime[0]
+ inves = cli.create_investigation(_="", cmd_args=cmd_args, config=config)
+ # need way to check if the correct runtime is set
+
+ # check if the wrong runtimes are rejected
+ # why does this pytest fail????
+ for runtime in wrong_runtimes:
+ config['md']['lammps']['runtime'] = runtime
+ with pytest.raises(IllegalConfigError, match=r"Runtime must be provided in HH:MM\[:SS\] format."):
+ cli.create_investigation(_="", cmd_args=cmd_args, config=config)
diff --git a/test/testdata/Chemkin_Mechs/ITV_PAH.mech b/test/testdata/Chemkin_Mechs/ITV_PAH.mech
deleted file mode 100644
index f0717c6360f44ee8395e824812718133e03f66b8..0000000000000000000000000000000000000000
--- a/test/testdata/Chemkin_Mechs/ITV_PAH.mech
+++ /dev/null
@@ -1,31982 +0,0 @@
-!
-! ITV PAH CHEMISTRY
-!
-! R. Langer, Q. Mao, H. Pitsch
-! Institute for Combustion Technology, RWTH Aachen University, 52056 Aachen, Germany
-! "A detailed kinetic model for aromatics formation from small hydrocarbon and gasoline surrogate fuel combustion"
-! published in Combustion and Flame 2022
-!
-!
-! This mechanism has been validated for the oxidation of following species
-!
-! Gasoline surrogate species:
-! n-Heptane: N-C7H16
-! i-Octane: I-C8H18
-! Toluene: A1CH3
-! Ethanol: C2H5OH
-!
-! C0-C4 Species:
-! Hydrogen/Carbon monoxide: H2/CO
-! Methane: CH4
-! Acetylene: C2H2
-! Ethylene: C2H4
-! Ethane: C2H6
-! Propyne: P-C3H4
-! Allene: A-C3H4
-! Propene: C3H6
-! Propane: C3H8 (Only High Temperature Chemistry)
-! 1,3-Butadiene: C4H6 (Only High Temperature Chemistry)
-!
-! Aromatic species:
-! Benzene: A1
-! Toluene: A1CH3
-! 1-Methylnaphtalene: A2CH3
-! Ethylbenzene: A1C2H5
-! Styrene: A1C2H3
-! m-xylene: A1CH3CH3
-!
-! Additional species
-! Methanol: CH3OH
-! NOx (validated with the model of Cai et al.)
-
-ELEMENTS
-N AR C O H HE
-END
-SPECIES
-
-! Base chemistry C0-C4
-N2 AR H O2 O
-OH H2 H2O HE HO2
-H2O2 CO CO2 HCO C
-CH T-CH2 CH3 CH2O HCCO
-C2H CH2CO C2H2 S-CH2 CH3OH
-CH2OH CH3O CH4 CH3O2 C2H3
-C2H4 C2H5 HCCOH CH2CHO CH3CHO
-H2C2 C2H5O N-C3H7 C2H6 C3H8
-C3H6 C3H3 P-C3H4 A-C3H4 S-C3H5
-N-C4H3 C2H3CHO A-C3H5 C2O C4H4
-C3H2 C4H2 I-C4H3 T-C3H5 C3H5O
-C4H C8H2 C6H2 C4H6 N-C4H5
-I-C4H5 A1 C6H3 L-C6H4 C6H5OO
-!! work around for C4H6+HO2 pathway
-C4H71X3
-CVC(COOJ)COOH
-!
-C2H5CHO C2H5O2H C2H5CO CH3CHCO CH3COCH2
-CH2CH2CHO N-C3H7O CH3CO3 CH3CHCHO I-C3H5OH
-CH2CCH2OH A-C3H5OOH C3H6OH2X1 I-C3H7 CH2O2H
-C4H8X1 CH3COCHO CH3COCH2O CH3COCH3 C3KET21
-
-!! species added by rlanger (following the NUIG 1.1 model)
-HCOH CHCHO CHOCHO C2H2OH !HOCHCHO
-HOCHO C2H3OOH C2H3OO C2H3OH HOCO
-C2H4O1-2 CH2COOH C3H6O1-2 C3H6O1-3 CJCYCCO
-CCYCCJO CH3OCHCH2 SC3H5OH CCYCCO-T1
-CH2CHOCH2 C3H6OH1-1 C3H6OH1-3 C3H6OH1-2 C3H5OH
-CC3H6 CC3H4 S-C3H2 S-H2CCC C3H2C
-CH3CCO C3H3O C2H3CO C3H3O2H C2HCHO
-C3H4O1-2 CH2CO2 CH3COH SC3H4OH
-CH3C(OH)CH PC3H4OH-2 CH2COHCO SC2H2OH
-PC3H4OH-1 CH2CHCHOH CH3CCHO SC3H5OO C3H5O31
-C3H5O32 HOCH2CO CH2COHCH2OOH CH2COHCHO
-CH2(OH)OCH2 CH2COHCH2O CH3COCH TC3H5OO
-CH2CHOCHO CH2CCO CH2CHOCO
-
-! Methanol and Ethanol
-C2H5OH CH3CHOH
-CH3O2H O2CHO HO2CHO OCHO C2H3O1-2
-CH3CO C2H4O2H C2H5O2
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! n-Heptane begin !!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-N-C7H16
-
-! R
-C7H15X1 C7H15X2 C7H15X3 C7H15X4
-
-! Alkene
-C7H14X1 C7H14X2 C7H14X3
-
-! Alkeny radical
-C7H131X3 C7H131X4 C7H131X5 C7H131X6 C7H131X7
-C7H132X4 C7H132X5 C7H132X6 C7H132X7 C7H133X1
-C7H133X5 C7H133X6 C7H133X7
-
-!
-C7H13O1X3 C7H13O2X4 C7H13O3X5
-
-! RO2
-C7H15O2X1 C7H15O2X2 C7H15O2X3 C7H15O2X4
-
-! RO
-C7H15OX1 C7H15OX2 C7H15OX3 C7H15OX4
-
-! QOOH
-C7H14OOH1X2 C7H14OOH2X3 C7H14OOH3X2 C7H14OOH3X4
-C7H14OOH4X3 C7H14OOH4X1 C7H14OOH3X1 C7H14OOH1X4
-C7H14OOH3X6 C7H14OOH2X5 C7H14OOH3X5 C7H14OOH2X4
-C7H14OOH1X3 C7H14OOH4X2 C7H14OOH1X5 C7H14OOH2X6
-C7H14OOH3X7
-
-! ROOH
-C7H15O2HX1 C7H15O2HX2 C7H15O2HX3
-
-! Cyclic ether
-C7H14O1X2 C7H14O2X3 C7H14O3X4 C7H14O1X3
-C7H14O2X4 C7H14O3X5 C7H14O1X4 C7H14O2X5
-C7H14O1X5 C7H14O2X6
-
-! O2QOOH
-C7H14OOH3X1O2 C7H14OOH4X1O2 C7H14OOH1X3O2 C7H14OOH1X4O2
-C7H14OOH1X5O2 C7H14OOH2X4O2 C7H14OOH2X5O2 C7H14OOH2X6O2
-C7H14OOH3X5O2 C7H14OOH3X6O2 C7H14OOH3X7O2 C7H14OOH4X2O2
-
-! KET
-NC7KET13 NC7KET14 NC7KET24 NC7KET35 NC7KET42
-NC7KET26 NC7KET37 NC7KET31 NC7KET25 NC7KET36
-
-! POOH
-C7POOH15X7
-C7POOH25X7 C7POOH14X2 C7POOH14X6 C7POOH15X3
-C7POOH25X3 C7POOH26X4 C7POOH25X4 C7POOH14X3
-
-! Hydroperoxyl radical from POOH
-C7H131X4OOH C7H132X5OOH C7H133X6OOH C7H133X1OOH
-
-! Cyclic ether from POOH
-C7O24X1OOH C7O46X1OOH C7O35X1OOH C7O57X1OOH
-C7O35X2OOH C7O57X2OOH C7O46X2OOH C7O46X3OOH
-
-! Ket products
-CH2CH2COCH3 C3H6COCH3X1 NXC4H9COCH2 C2H5COCH2
-C2H5COC2H4P C3H6COC2H5X1
-
-! Cyclic ether products
-N-C3H7COCH2 C2H3COCH3 C2H5COC2H3
-NXC4H9CO N-C3H7CO C2H5CHCO
-
-! Aldehyde
-N-C3H7CHO NXC4H9CHO
-
-! intermediate species
-! C6
-C6H13X1 C6H12X1 C6H111X3
-! C5
-C5H11X1 C5H11X2 C5H10X1 C5H10X2 C5H91X1
-C5H91X3 C5H91X4 C5H91X5 C5H92X5 C5H81X3
-C5H11OX1 C5H9O1X3 C5H11O2X1
-!C4
-C4H10 PXC4H9 SXC4H9 C4H8X2 C4H71X1
-C4H71X2 C4H71X4 C4H7O PXC4H9O
-PXC4H8OH PXC4H9O2 C4H8OOH1X3 C4H8OOH1X3O2 C4H8O1X3
-NC4KET13
-!
-N-C3H7O2 C4H7CHO-2 C3H6OOH1X2 C3KET13
-C3H6OOH1X3O2 C3H6OOH1X3 C3H6CHOX1 C3H6CHOX2 C4H72-2
-N-C3H7COCH3 C2H5COCH3 CH3COCH2O2 CH3COCHOH
-C3H6CHOX3 C4H63,1-2OH
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! n-Heptane end !!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! iso-Octane begin !!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-I-C8H18
-
-! R
-AXC8H17 BXC8H17 CXC8H17 DXC8H17
-
-! Alkene
-IXC8H16 JXC8H16
-
-! Alkenyl radical
-IXC8H15
-
-! RO2
-AXC8H17O2 BXC8H17O2 CXC8H17O2 DXC8H17O2
-
-! RO
-AXC8H17O DXC8H17O CXC8H17O BXC8H17O
-
-!QOOH
-CC8H16OOHXD CC8H16OOHXB BC8H16OOHXA BC8H16OOHXD
-DC8H16OOHXD AC8H16OOHXA AC8H16OOHXB DC8H16OOHXB
-CC8H16OOHXA AC8H16OOHXD DC8H16OOHXA BC8H16OOHXC
-DC8H16OOHXC AC8H16OOHXC
-
-! ROOH
-CXC8H17O2H AXC8H17O2H BXC8H17O2H DXC8H17O2H
-
-! Cyclic ether
-IC8ETERBC IC8ETERCD IC8ETERAA IC8ETERAB
-IC8ETERBD IC8ETERDD IC8ETERAC IC8ETERAD
-
-! O2QOOH
-BC8H16OOHXDO2 AC8H16OOHXAO2 AC8H16OOHXDO2 CC8H16OOHXAO2
-DC8H16OOHXAO2 DC8H16OOHXDO2 BC8H16OOHXAO2 DC8H16OOHXBO2
-AC8H16OOHXBO2 AC8H16OOHXCO2
-
-! KET
-IC8KETAB TXC3H6CHO IC8KETDB IC8KETBA IC8KETBD
-TC4H9COC2H4S IC8KETAA IC8KETDD IC8KETAC
-
-! POOH
-AC8H15GOOHGAB AC8H15GOOHGAC DC8H15GOOHGBD AC8H15GOOHGBD
-AC8H15GOOHGAD BC8H15GOOHGAA BC8H15GOOHGAD BC8H15GOOHGDD
-BC8H15GOOHGAC
-
-! Cyclic ether from POOH
-CGOOHGETRAA AGOOHGETRAD DGOOHGETRAA DGOOHGETRBD
-BGOOHGETRAD DGOOHGETRAB BGOOHGETRDD BGOOHGETRAA
-AGOOHGETRAB DC8H15GOOHGAB AGOOHGETRBD DC8H15GOOHGAD
-DGOOHGETRAD AGOOHGETRAC AGOOHGETRBC
-
-! products from POOH+HO2
-XC8OOHA
-
-!KET products
-IC3H7COC3H6XT DC6H12CHOXD HXC6H12CHO TXC4H8CHO
-
-! Cyclic ether products
-I-C3H5CHO I-C3H7CO TXC4H9CO PC7H13XO
-IXC3H6CHO IXC3H6CO YC7H13XY2
-
-! Intermediates
-PXC7H15 YXC7H15 OXC7H14 YXC7H14 XXC7H14
-PXC7H14 NEOXC5H11 IXC4H9 TXC4H9 IXC4H8
-IXC4H6OH IXC4H7OH I-C3H7CHO TXC4H9CHO I-C3H7O
-IC4H7XI1 C4H8OHX1O2 IXC4H7 IXC4H7O CC6H11XB
-TC4H8O2HXI NEOXC6H11 IXC4H7OOH IC4H8O2HXT
-NEOXC5H10OOH I-C3H7O2 C3H6OOH2X1 C3H6OOH2X1O2 IXC4H10
-IXC4H9O2 IC4H8O2HXI IXC4H8O IC4H8OOHXIO2 IC4KETII
-IXC4H9O CH3CO2 TXC4H9O IXC4H9O2H TXC4H9O2
-TXC4H9O2H O2C4H8CHO O2HC4H8CO I-C3H5CO
-YC7H13OXY2 PC7H13OXO CC6H11OXB IXC4H7XI1OO
-IXC4H7OX1 SC4H7OHXI SC4H7OHXIP SC4H7OXI
-SC4H7OOHXI IXC4H8OHXIT IXC4H8OHXTI OVCC(VC)COJ
-OVCC(VC)COOH IC4YAA IC4YAA-R IC3H4CHO-A
-IC4H6OOHXI IXC4H6Q2XII IC4QA-AOJ IXC4H7O2
-CVCYCCOC
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! iso-Octane end !!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-
-! Small aromatics
-C5H4CH2 A1- A1CHCH A1C2H3 A1C2H
-A1C2H3- A2-A A2 A2-B C5H6
-C5H5 TXC5H5O C5H4O !! SXC5H5O
-C9H8
-C9H7 A1CH2 C9H6O O-C6H4 A1CH3
-A1OH HOA1CH3 OA1CH3 A1CH2O A1CH2OH
-A1CHO A1O A1CH3- A1CH2CH2 A1C2H5
-C8H9O2 C8H8OOH OC8H7OOH A1CH3CH3 A1CH3CH2
-A1CH3CHO A2CH3 A1CHOCH2 A1CHOCHO A2OH
-A2CH2 A2CH2O A2CHO A2O OC6H4O
-A1CO A1CHCH3 A1CCH2
-C5H5OOH CTCCCVCCVC
-
-
-C9H7OH
-C9H7OH-2
-C9H6OH
-TXC9H7O !! INDND2-4R in LLNL
-
-! NOx
-!! NOx commented out by rlanger
-!! N NO N2O NO2 NH
-!! HNO NH2 NNH CN NCO
-!! HCN HOCN HNCO H2CN HCNN
-!! HCNO NH3
-
-
-C4H6-2 C4H612 C4H6-1 C4H5-1 C4H5-3
-C4H5-4 C4H5-2 PC2H4OH AC4H7OOH NC4H5O2
-CH2CHCHCHO SC3H5CHO SC3H5CO CYCCCOO-3J
-CYCOOC-CH2 C4H512-OO4 C4H513-OO2 CH2CYCOO-CH2
-C2H3COOCH2 C3H3CH2OOH C3H3CH2O C3H3CHO O2CH2CHO
-HO2CH2CO CVCCJCVC
-
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! Cyclopentadiene begin !!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-HOCVCCVO HOCVCCJVO C#CCVCCJ CVCCJCVCOH
-CVCCVCCOH C5H6-L C5H3O CJVCCVCCVO
-CVCCVCCJVO CVCC(OJ)CVC CVCC(OO)CVC CJVCCVO
-CVCCVCCOJ CVCCVCCOO CVCCVCCVO CYC5H8 C5H5OH
-C5H4OH C5H7 C5H7-2 C5H5CH3 C5H5CH2
-C5H4CH3
-!! from LLNL
-CPND2-5R C5H5OH-1 C5H5OH-2
-C5H5CH3-2 C5H5CH3-1 C5H5CH2-2 C5H5CH2-1 C6H7-3
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! Cyclopentadiene end !!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! Toluene, xylene, styrene oxidation begin !!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-C7H6 C7H5 A1CH2OO BZCOOH
-O-O2A1CH3 OC6H4CH2 A1CHOH A1C2H5- OA1C2H5
-A1C2H5CH3
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! Toluene, xylene, styrene oxidation end !!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! Naphthalene, methylnaphthalene oxidation begin !!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-C6H3A1CH3 C11H9O-LIN C6H4A1CH3 A2OCH3 A2OHCH3
-O-O2C6H4A1CH3 M-O2C6H4A1CH3 OC6H4A1CH2 CHOCCH3ACO1-5 HOA2CH3
-HOA2CH2 HOA2CH2OOH HOA2CH2OO HOA2CHO HOA2CH2O
-HOA2CO O2A2CH3 OA2CH3
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!! Naphthalene, methylnaphthalene oxidation end !!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-A1C2H- A2C2H2A A2C2H2B A2C2HA A2C2HB
-A2C2HA- A2C2HB- A2R5 A2R5X A2R5C2H2
-A2R5C2H A2R5C2H- P2XC12H10 P2XXC12H9
-ME-C12H9 ME-C12H8
-A3XXC14H9 A3XC14H10 A3YXC14H9 A3R5X A3R5
-A4XC16H10 A4XXC16H9 A4R5 FLTN A2OHCH2
-A2OHCH2OO A2OHCH2OOH A2OHCHO A2OHCH2O A2OHCO
-ANTR5
-
-CHCCH2CH2CHCH2 CH2CCHCH2CHCH2 C4H5-2C2H CH2CHCHCHCCH
-BENZOFULVENYL A1C2HX2 C10H6-12 C10H6-23
-C6H4(C2H)(C2H3) NAPHTHYL-H2 BENZOFULVENE !! BICYCLO
-FULVALENE C10H10 VINYLCPDYL C-C7H7 A1CCVCVC
-A1C4H5 A1CVCCTC A1CCCTC A1CTCCVC !C9H7CH2
-A2CTCCVC A2CVCCTC A2CTCCVC-2 A2CVCCTC-2
-ME-A2CYC5 ME-RA2CYC5
-ME-FLUORENE MEFLUORENE-J
-CH2FLUROENE C13H8CH3
-DIME-NAPH RDIME-NAPH
-
-!!! CHU SPECIES
-C-C4H5
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!! C10 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-!!!!!!!!!!!!!
-!!! C10H6 !!!
-!!!!!!!!!!!!!
- C10H6-5 ! C10H6-5
- C10H6-4 ! C10H6-4
-
-!!!!!!!!!!!!!
-!!! C10H7 !!!
-!!!!!!!!!!!!!
- C10H7-1 ! C10H7-1 !! C2H and CHCH* substitute, no oxidation
- !! because we don't have oxidation of
- !! C5H4CH2 radicals either
- !! produced in the second C2H2 addition of
- !! the orig. Frenklach path (HACA)
- C10H7-5 ! C10H7-5 !! radical side on six membered ring, no
- !! oxidation because we don't have oxidation
- !! of C5H4CH2 radicals either
- C10H7-7 ! C10H7-7 !! radical side on five membered ring, no
- !! oxidation because we don't have oxidation
- !! of C5H4CH2 radicals either
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!! C12 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-!!!!!!!!!!!!!
-!!! C12H10 !!
-!!!!!!!!!!!!!
- A2C2H3A ! VNP-1
- A2C2H3B ! VNP-2
-
-!!!!!!!!!!!!!
-!!! C12H9 !!!
-!!!!!!!!!!!!!
- N6-1 ! N6-1 !! C12H9, has a C4 ring, oxidation in analogy to A2C2H2B (quite crude because this is somewhat similar to A2R5)
- N6-2 ! N6-2 !! C12H9, has a C4 ring, oxidation in analogy to A2C2H2B (quite crude because this is somewhat similar to A2R5)
- N7-1 ! N7-1 !! C12H9 oxidation in analogy to A2C2H2B
- N7-2 ! N7-2 !! C12H9, has a C4 ring, oxidation in analogy to A2C2H2B
- N8-1 ! N8-1 !! C12H9, like A2R5X with double bond in R5, oxidation in analogy to A2C2H2B
- N8-2 ! N8-2 !! C12H9 oxidation in analogy to A2C2H2A
- N11-1 ! N11-1 !! C12H9 oxidation in analogy to A2C2H2B
- N11-2 ! N11-2 !! C12H9 oxidation in analogy to A2C2H2B
- N14-1 ! N14-1 !! C12H9 oxidation in analogy to A2C2H2B
- N14-2 ! N14-2 !! C12H9, CHCH radical substitue, oxidation in analogy to A2C2H2B
- N16-2 ! N16-2 !! C12H9, has a C4 ring with radical side, oxidation in analogy to A2C2H2B
- N17-2 ! N17-2 !! C12H9, has a C4 ring with radical side oxidation in analogy to A2C2H2B
- N_SHARED ! N_SHARED !! C12H9 oxidation in analogy to A2C2H2B
- AN1 ! AN1 !! C12H9, like A2R5 without double bond, oxidation in analogy to A2C2H2B
- AN2 ! AN2 !! C12H9, like A2R5 without double bond, oxidation in analogy to A2C2H2B
-
-!!!!!!!!!!!!!
-!!! C12H8 !!!
-!!!!!!!!!!!!!
- CBAN ! CBAN !! C12H8, oxidation in analogy to A2R5
- CBBN ! CBBN !! C12H8, oxidation in analogy to A2R5
-
-!!!!!!!!!!!!!
-!!! C12H7 !!!
-!!!!!!!!!!!!!
- N1-CS9 ! N1-CS9
- N1-CS10 ! N1-CS10
- N1-CS11 ! N1-CS11
- N1-CS12 ! N1-CS12
- N1-CS8 ! N1-CS8
- N1-CS7 ! N1-CS7
- N2-CS6 ! N2-CS6
- N2-CS5 ! N2-CS5
- N2-CS7 ! N2-CS7
- N2-CS8 ! N2-CS8
- N2-CS9 ! N2-CS9
- N2-CS4 ! N2-CS4
- A2R5-2 ! N1-CS39
- A2R5-1 ! N1-CS40
- N1-CS41 ! N1-CS41
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!! C14 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-!!!!!!!!!!!!!
-!!! C14H11 !!
-!!!!!!!!!!!!!
- N4-1 ! N4-1 !! C14H11
- N3-1 ! N3-1 !! C14H11
- N5-1 ! N5-1 !! C14H11
- N4-2 ! N4-2 !! C14H11
- N3-2 ! N3-2 !! C14H11
- N5-2 ! N5-2 !! C14H11
- N10-1 ! N10-1 !! C14H11
- N9-1 ! N9-1 !! C14H11
- N10-2 ! N10-2 !! C14H11
- N9-2 ! N9-2 !! C14H11
- N15-2 ! N15-2 !! C14H11
- N18-2 ! N18-2 !! C14H11
- N19-2 ! N19-2 !! C14H11
- N13-1 ! N13-1 !! C14H11
- N12-1 ! N12-1 !! C14H11
- N13-2 ! N13-2 !! C14H11
- N12-2 ! N12-2 !! C14H11
-
-!!!!!!!!!!!!!
-!!! C14H10 !!
-!!!!!!!!!!!!!
- CHN ! CHN !! C14H10 oxidation in analogy to A3XC14H10
- ANT ! ANT !! C14H10 oxidation in analogy to A3XC14H10
- E8VN1 ! E8VN1 !! C14H10 oxidation in analogy to A3XC14H10
- E2VN1 ! E2VN1 !! C14H10 oxidation in analogy to A3XC14H10
- E1VN2 ! E1VN2 !! C14H10 oxidation in analogy to A3XC14H10
- E3VN2 ! E3VN2 !! C14H10 oxidation in analogy to A3XC14H10
- ACNV2 ! ACNV2 !! C14H10 oxidation in analogy to A3XC14H10
-
-!!!!!!!!!!!!!
-!!! C14H9 !!!
-!!!!!!!!!!!!!
- N1-CS13 ! N1-CS13 !! C14H9, like A2R5X with a C2H substitute and a double bond removed, oxidation in analogy to A3XXC14H9
- N1-CS29 ! N1-CS29 !! C14H9, like A2R5X with a C2H substitute and a double bond removed, oxidation in analogy to A3XXC14H9
- N1-CS28 ! N1-CS28 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N2-CS31 ! N2-CS31 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N2-CS32 ! N2-CS32 !! C14H9, like A2R5X with a C2H substitute and a double bond removed, oxidation in analogy to A3XXC14H9
- N2-CS29 ! N2-CS29 !! C14H9, like A2R5X with a C2H substitute and a double bond removed, oxidation in analogy to A3XXC14H9
- N2-CS28 ! N2-CS28 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N2-CS34 ! N2-CS34 !! C14H9, like A2R5X with a C2H substitute and a double bond removed, oxidation in analogy to A3XXC14H9
- N2-CS33 ! N2-CS33 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N2-CS36 ! N2-CS36 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N2-CS43 ! N2-CS43 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N2-CS26 ! N2-CS26 !! C14H9, anthracyl
- N2-CS25 ! N2-CS25 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N1-CS17 ! N1-CS17 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N1-CS18 ! N1-CS18 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N1-CS19 ! N1-CS19 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N1-CS14 ! N1-CS14 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N2-CS14 ! N2-CS14 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N2-CS15 ! N2-CS15 !! C14H9, A2, with a C2H and CHCH substitute, oxidation in analogy to A3XXC14H9
- N1-CS48 ! N1-CS48 !! C14H9, four rings
- N1-CS42 ! N1-CS42 !! C14H9, A2R5CHCH
- N1-CS49 ! N1-CS49 !! C14H9, A2R5C2H3*
- N1-CS50 ! N1-CS50 !! C14H9, four rings
- N1-CS31 ! N1-CS31 !! C14H9,
- N1-CS44 ! N1-CS44 !! C14H9, A2R5CHCH (CHCH position deviates from N1-CS42)
- N1-CS45 ! N1-CS45 !! C14H9, A2R5CHCH (CHCH at the R5 part)
- N1-CS32 ! N1-CS32 !! C14H9, like A2R5X with a C2H substitute and a double bond removed, oxidation in analogy to A3XXC14H9
-
-!!!!!!!!!!!!!
-!!! C14H8 !!!
-!!!!!!!!!!!!!
- N2-CS18 ! N2-CS18 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N2-CS20 ! N2-CS20 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N1-CS23 ! N1-CS23 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N2-CS23 ! N2-CS23 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N1-CS26 ! N1-CS26 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N2-CS19 ! N2-CS19 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N2-CS24 ! N2-CS24 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N2-CS21 ! N2-CS21 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N1-CS22 ! N1-CS22 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- N2-CS22 ! N2-CS22 !! C14H8, A2, with two C2H substitutes, oxidation in analogy to A2R5C2H
- A2R5-2C2H ! N2-CS30 !! C14H8, A2R5C2H but C2H at different position than A2R5C2H
- A2R5-1C2H ! N1-CS46 !! C14H8, A2R5C2H but C2H at different position than A2R5C2H
- N1-CS47 ! N1-CS47 !! C14H8, A2R5C2H but C2H at different position than A2R5C2H
- A2DIR5 ! N1-CS51 !! C14H8, four rings
-
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!! C20 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-!!!!!!!!!!!!!
-!!! C20H14 !!
-!!!!!!!!!!!!!
- C20H14-1 ! C20H14-1 !!
- C20H14-2 ! C20H14-2 !!
- C20H14-3 ! C20H14-3 !!
-
-A1CHCCH2 A1CCCH2 A1CH2CCH A1CHCCH
-A1CHCCH3 A1CCCH3 A1C3H5-1 A1C3H5-2
-PBZJA PBZJB PBZJC
-COA1C3H4-1 AOA1C3H4-2
-A1C3H4 C14H12 C14H11-AR
-
-C6H5-C5H4 C6H5-C5H5
-ISOC9H9 IC12H12-A IC12H12-P
-A1CH2CCH2
-
-METHYLINDENYL-1 METHYLINDENYL-2
-CH2-1-INDAN-2-YL CH2-1-INDAN-3-YL
-
-METHYLINDENE-1 METHYLINDENE-2 METHYLINDENE-3
-
-!____________________________________________________________________________________________________________
-! Combustion & Flame 2017
-! Pressure dependent kinetic analysis of pathways to naphthalene from cyclopentadienyl recombination
-!
-! Alan E. Long, Shamel S. Merchant, Aaeron G. Vandeputte, William H. Green [MIT]
-! Hans-Heinrich Carstensen, Alexander J. Vervust, Guy B. Marin, Kevin M. Van Geem [Ghent]
-!
-! CHEMKIN SubMechanism (Last Modified: 09/05/2017)
-! RMG/Cantherm version SHA: c312f3068c8e13491C5066c0b22bd64F4Db9e101
-!____________________________________________________________________________________________________________
-
-C5H5C5H5-1A ! T1A
-C5H5C5H5-1B ! T1B
-C5H5C5H5-1C ! T1C
-C5H5C5H5-1D ! T1D
-C5H5C5H5-1E ! T1e
-C5H5C5H5-1F ! T1f
-C5H5-C5H5 ! T2
-C5H5CHCHCHCHCH2 ! T3
-CC7CC5-4A ! T4a
-CC7CC5-4B ! T4B
-CC7CC5-4C ! T4C
-CC7CC5-4D ! T4D
-CC7CC5-4E ! T4e
-CC7CC5-4F ! T4F
-CC7CC5-4G ! T4g
-CC7CC5-4H ! T4h
-C5H5C5H4-1A ! N1A
-C5H5C5H4-1B ! N1B
-C5H5C5H4-1C ! N1C
-C5H5-C5H4-1 ! N_2
-C5H5-C5H4-2 ! N3
-C5H5-C5H4-3 ! N4
-C10H9 ! N5
-A1CHCHCHCH ! N6
-CC7XCC5-7A ! N7a
-CC7XCC5-7B ! N7b
-CC7XCC5-7C ! N7c
-AZULENE ! Azln
-
-CH3INDC2HA-R
-C2HA-INDJ
-CH3-INDC2HA
-IND-C2HA
-
-NAPHC3H4
-NAPHCHCCH3-1
-NAPHC3H4-V
-NAPHCCCH3-1
-NAPHCCCH3-V
-NAPHCHCCH3-V
-NAPHCHCCH2-V
-NAPHCH2CCH-V
-A2CYC5-L
-A2CYC5R-L
-NAPHCH2CCH2-V
-CH3C9H6
-CH3C9H7
-A2R5-ME
-A2R5-MER
-A2R5CHCCH3-1
-A2CYC5-C2H
-A2CYC5R
-A2CYC5
-A2C2HR-CH2J
-A2C2HL-CH2J
-ME-A2C2HL
-ME-A2C2HR
-NAPHCH2CCH-1
-NAPHCHCCH2-1
-MEA2CYC5
-RMEA2CYC5
-C2HA2CYC5R
-A2CYC5-2ME
-A2CYC5-2MER
-ALLYLNAPH-1
-ALLYLNAPH-2
-A2R5CCCH3-1
-A2R5CHCCH2-1
-CYC5A2R5
-A2R5IC3H4-1R
-A2R5CH2CCH2-1
-A2R5CH2CCH-1
-A2R5C3H4-1
-A2R5CHCCH3-3
-A2R5CHCCH2-3
-A2R5CCCH3-3
-A2R5IC3H4-3R
-A2R5CH2CCH2-3
-A2R5CH2CCH-3
-A2R5C3H4-3
-A2R5CHCCH3-2
-A2R5CCCH3-2
-A2R5CHCCH2-2
-A2R5IC3H4-2R
-A2R5CH2CCH2-2
-A2R5CH2CCH-2
-A2R5C3H4-2
-RCYC5A2R5
-MECYC5A2R5
-CYC5A2R5-2ME
-RMECYC5A2R5
-CYC5A2R5-2MER
-MEA2R5
-RMEA2R5
-FLUORENE
-C2HIC9H8
-C2HC6H4C3H4
-C2HC6H4CHCCH3
-C2HC6H4CCCH3
-C2HC6H4CHCCH2
-C2HC6H4CH2CCH2
-C2HC6H4CH2CCH
-CH3C6H4CH2CCH
-CH3C6H4CHCCH2
-CH2C6H4C2H
-CH2C6H4C2H3
-MEFLUORENE
-RFLUORENE
-ISOC13H11
-ISOC13H11-V
-NAPHCH2CCH2-1
-CH3C6H4C2H3
-C6H5CH2C6H5
-C6H5CHC6H5
-P2C2H-2
-A1CCA1
-CH3C6H4C2H
-
-A2C5CH2
-PC13H9R1
-A2C6
-PC13H11R2
-C12H8CH3R1
-
-!! AC5H9-C
-!! B13DE2M
-!! B13DE2MJ
-!! CC5H9-A
-!! B13DE2MOJ
-!! B13DE2MOOH
-!! C4H5-ICHO
-!! C4H5-ICO
-!! CC5H9-B
-!! AC5H9-D
-!! B13DE2M-1J
-!! B13DE2M-4J
-
-BUTA123TRIENE
-MCP
-H2C4O
-
-YMN
-C5H4CHCHCH2
-
-C4H71-3O2
-!! C4H72-1O2
-C4H61OOH3-4
-C4H61-3OOH4
-C2H3CHOCH2
-C4H61-OOH3-OO4
-C2H3COCH2Q
-C4H61-2OOH34
-C4H61-OOH34-OO2
-C4H412-OOH34
-C3H3CHO-OOH23
-C4H4O-OOH24
-!! C4H61OOH4-3O2
-!! C4H61KET43
-!! C4H61KET43O
-C4H71-3OOH
-
-
-M1-4
-M1-5
-P1-6
-M1-7
-M1-8
-M1-9
-P1-11
-P1-12
-M2-4
-M2-5
-M2-6
-M2-7
-M2-8
-M2-9
-M2-10
-M2-11
-P2-12
-P2-13
-M2-14
-P2-15
-M2-16
-P2-17
-M2-18
-P2-19
-M2-20
-M2-21
-P2-22
-M2-23
-P2-24
-M2-25
-P2-26
-M2-27
-P2-28
-M2-29
-P2-30
-P2-31
-M2-32
-M2-35
-P2-36
-P2-37
-M3-4
-M3-5
-M3-6
-M3-7
-M3-8
-M3-9
-M3-10
-M3-11
-P3-13
-M3-14
-P3-15
-M3-16
-P3-17
-M3-18
-M3-20
-P3-21
-P3-22
-M3-23
-P3-24
-M3-25
-P3-26
-M3-27
-M3-29
-P3-30
-M3-31
-M3-32
-P3-34
-M3-36
-P3-37
-M3-39
-P3-41
-!! A3-2
-
-!! OXEPINOXY-2
-
-CC4H4O H3C4O HC3O CC5H5O C5H4OHCO
-
-C4D13KET OVCCVCVO
-
-C6H4OH
-OC6H4OH
-
-C5H3
-
-END
-REACTIONS
-
-!# Reactions of H2/O2 based on Burke et al, Int J Chem Kinetics, 2012
-!# Reactions of H2/O2
-H+O2=O+OH 1.040e+14 0.000 15286.09
-O+H2=H+OH 3.818e+12 0.000 7947.90
- DUPLICATE
-O+H2=H+OH 8.792e+14 0.000 19169.93
- DUPLICATE
-H2+OH=H2O+H 2.160e+08 1.510 3429.97
-2OH=O+H2O 3.340e+04 2.420 -1929.97
-H2+M=2H+M 4.577e+19 -1.400 104380.02
-AR/0.00/ H2/2.50/ H2O/12.00/ HE/0.00/ CO/1.90/ CO2/3.80/
-H2+AR=2H+AR 5.840e+18 -1.100 104380.02
-H2+HE=2H+HE 5.840e+18 -1.100 104380.02
-2O+M=O2+M 6.165e+15 -0.500 0.00
-AR/0.00/ H2/2.50/ H2O/12.00/ HE/0.00/ CO/1.90/ CO2/3.80/
-2O+AR=O2+AR 1.886e+13 0.000 -1788.00
-2O+HE=O2+HE 1.886e+13 0.000 -1788.00
-!# Reactions of OH
-O+H+M=OH+M 4.714e+18 -1.000 0.00
-AR/0.75/ H2/2.50/ H2O/12.00/ HE/0.75/ CO/1.90/ CO2/3.80/
-!# Reactions of H2O
-H2O+M=H+OH+M 6.064e+27 -3.322 120789.91
-N2/2.00/ O2/1.50/ H2/3.00/ H2O/0.00/ HE/1.10/ CO/1.90/ CO2/3.80/
-2H2O=H+OH+H2O 1.006e+26 -2.440 120179.97
-!# Reactions of HO2
-H+O2(+M)=HO2(+M) 4.651e+12 0.440 0.00
-AR/0.67/ O2/0.78/ H2/2.00/ H2O/14.00/ HE/0.80/ CO/1.90/ CO2/3.80/
- LOW / 6.366e+20 -1.720 524.86 /
- TROE/ 0.5 1e-30 1e+30 /
-!# Reactions of H2O2
-HO2+H=H2+O2 2.750e+06 2.090 -1451.00
-HO2+H=2OH 7.079e+13 0.000 294.93
-HO2+O=O2+OH 2.850e+10 1.000 -723.95
-OH+HO2=H2O+O2 +1.93000000E+020 -2.49000000E+000 +5.84240000E+002 !! ref. M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555
-DUPLICATE
-OH+HO2=H2O+O2 +1.21000000E+009 +1.24000000E+000 -1.30758000E+003 !! ref. M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555
-DUPLICATE
-HO2+HO2=H2O2+O2 +1.21400000E+010 +4.22000000E-001 -1.48052000E+003 !! ref. M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555
-DUPLICATE
-HO2+HO2=H2O2+O2 +1.68800000E+016 -6.81000000E-001 +1.29316600E+004 !! ref. M.P. BURKE, S.J. KLIPPENSTEIN, L.B. HARDING, PROC. COMBUST. INST. 34(2013) 547-555
-DUPLICATE
-H2O2(+M)=2OH(+M) 2.000e+12 0.900 48749.04 !! ref. TROE, COMBUST. FLAME, 158
-N2/1.50/ O2/1.20/ H2/3.70/ H2O/7.50/ HE/0.65/ H2O2/7.70/ CO/2.80/ CO2/1.60/
- LOW / 2.490e+24 -2.300 48750.00 /
- TROE/ 0.43 1e-30 1e+30 /
-H2O2+H=H2O+OH 2.410e+13 0.000 3969.89
-H2O2+H=HO2+H2 4.820e+13 0.000 7950.05
-H2O2+O=OH+HO2 9.550e+06 2.000 3969.89
-H2O2+OH=HO2+H2O 1.740e+12 0.000 318.12
- DUPLICATE
-H2O2+OH=HO2+H2O 7.590e+13 0.000 7270.08
- DUPLICATE
-!# Reactions of CO/CO2
-CO+O(+M)=CO2(+M) 1.800e+10 0.000 2385.28
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/
- LOW / 1.550e+24 -2.790 4192.16 /
-CO+OH=CO2+H +2.3000e+07 +1.3500e+00 +9.7400e+02 !! ref. J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, PROC. COMBUST. INST. 30(2005) 945-953
-PLOG / +1.3150e-02 +2.1000e+05 +1.9000e+00 -1.0640e+03 /
-PLOG / +1.3150e-01 +2.5000e+05 +1.8800e+00 -1.0430e+03 /
-PLOG / +1.3150e+00 +8.7000e+05 +1.7300e+00 -6.8500e+02 /
-PLOG / +1.3158e+01 +6.8000e+06 +1.4800e+00 +4.8000e+01 /
-PLOG / +1.3158e+02 +2.3000e+07 +1.3500e+00 +9.7400e+02 /
-CO+O2=CO2+O 1.050e+12 0.000 47700.05
-CO+HO2=CO2+OH 1.570e+05 2.180 17942.64
-!# Reactions of HCO
-HCO+H=CO+H2 1.200e+14 0.000 0.00 !! ITV
-HCO+O=CO+OH 3.020e+13 0.000 0.00 !! ref. TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15
-HCO+O=CO2+H 3.000e+13 0.000 0.00 !! ref. TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15
-HCO+OH=CO+H2O 3.011e+13 0.000 0.00 !! ref. TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15
-HCO+CH3=CO+CH4 2.65e+013 0.000 0.00 !! ref. MULENKO, S.A. REV. ROUM. PHYS. 32, 173(1987)
-HCO+HCO=CO+CH2O 2.70e+013 0.000 0.00 !! ref. G.FRIEDRICHS, J.T.HERBON, D.F.DAVIDSON, R.K.HANSON, PHYS. CHEM. CHEM. PHYS. 4(2002) 5778-5788
-HCO+M=CO+H+M 4.748e+11 0.659 14873.80 !! LI ET AL. IJCK 2007
-H2/2.00/ H2O/0.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6 / 3.00 /
-HCO+O2=CO+HO2 1.20000000E+010 +8.07000000E-001 -7.27000000E+002 !! ref. HSU ET AL.
-!# Reactions of C
-C+OH=CO+H 5.000e+13 0.000 0.00
-C+O2=CO+O 5.800e+13 0.000 576.00
-CH+H=C+H2 1.650e+14 0.000 0.00
-CH+O=CO+H 5.700e+13 0.000 0.00
-CH+OH=HCO+H 3.000e+13 0.000 0.00
-CH+H2=T-CH2+H 1.080e+14 0.000 3109.46
-CH+H2(+M)=CH3(+M) 1.970e+12 0.430 -370.46
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 4.820e+25 -2.800 590.34 /
- TROE/ 0.578 122 2535 9365 /
-CH+H2O=CH2O+H 5.710e+12 0.000 -755.26
-CH+O2=HCO+O 6.710e+13 0.000 0.00
-CH+CO(+M)=HCCO(+M) 5.000e+13 0.000 0.00
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 2.690e+28 -3.740 1935.95 /
- TROE/ 0.5757 237 1652 5069 /
-CH+CO2=HCO+CO 1.900e+14 0.000 15791.11
-!# Reactions of CO/HCO
-CO+H2(+M)=CH2O(+M) 4.300e+07 1.500 79600.86
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 5.070e+27 -3.420 84349.90 /
- TROE/ 0.932 197 1540 10300 /
-HCO+H(+M)=CH2O(+M) 1.090e+12 0.480 -260.52
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 2.470e+24 -2.570 425.43 /
- TROE/ 0.7824 271 2755 6570 /
-!# Reactions T-CH2 (triplet)
-T-CH2+H(+M)=CH3(+M) 6.000e+14 0.000 0.00
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 1.040e+26 -2.760 1598.95 /
- TROE/ 0.562 91 5836 8552 /
-T-CH2+O=HCO+H 8.000e+13 0.000 0.00
-T-CH2+OH=CH2O+H 2.000e+13 0.000 0.00
-T-CH2+OH=CH+H2O 1.130e+07 2.000 2999.52
-T-CH2+H2=H+CH3 5.000e+05 2.000 7229.92
-
-T-CH2+O2=>CO2+2H 5.800e+12 0.000 1500.96 !! ITV
-T-CH2+O2=CH2O+O 2.400e+12 0.000 1500.96 !! ITV
-T-CH2+O2=>OH+H+CO 5.000e+12 0.000 1500.96 !! ITV
-
-!!T-CH2+O2=CH2O+O +1.30000000E+005 +2.42020000E+000 +1.60400000E+003 !! ref. NUIG, 1.1: "PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN
-!!T-CH2+O2=>CO2+H+H +1.05000000E+009 +9.92900000E-001 -2.69000000E+002 !! ref. NUIG, 1.1: "PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN
-!!T-CH2+O2=>CO+H+OH +6.50000000E+005 +9.92900000E-001 -2.69000000E+002 !! ref. NUIG, 1.1: "PRIVATE COMMUNICATION WITH S.J. KLIPPENSTEIN
-
-T-CH2+HO2=CH2O+OH 2.000e+13 0.000 0.00
-T-CH2+C=C2H+H 5.000e+13 0.000 0.00
-T-CH2+CO(+M)=CH2CO(+M) 8.100e+11 0.500 4510.04 !! LASKIN ET AL. IJCK 32 589-614 2000
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 2.690e+33 -5.110 7096.08 /
- TROE/ 0.5907 275 1226 5185 /
-T-CH2+CH=C2H2+H 4.000e+13 0.000 0.00
-2T-CH2=C2H2+H2 1.600e+15 0.000 11943.12
-2T-CH2=>C2H2+2H 2.000e+14 0.000 10989.48
-!# Reactions of S-CH2 (singlet)
-S-CH2+N2=T-CH2+N2 1.500e+13 0.000 599.90
-S-CH2+AR=T-CH2+AR 9.000e+12 0.000 599.90
-S-CH2+H=CH+H2 3.000e+13 0.000 0.00
-S-CH2+O=CO+H2 1.500e+13 0.000 0.00
-S-CH2+O=HCO+H 1.500e+13 0.000 0.00
-S-CH2+OH=CH2O+H 3.000e+13 0.000 0.00
-S-CH2+H2=CH3+H 7.000e+13 0.000 0.00
-S-CH2+O2=H+OH+CO 2.800e+13 0.000 0.00
-S-CH2+O2=CO+H2O 1.200e+13 0.000 0.00
-CH3OH(+M)=S-CH2+H2O(+M) +3.12100e+18 -1.01700e+00 +9.17120e+04 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950, NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT
-LOW / +1.43000e+47 -8.22700e+00 +9.94171e+04 /
-TROE / +9.92200e-01 +4.73100e+04 +9.43000e+02 +4.71100e+04 /
-S-CH2+H2O=T-CH2+H2O 3.000e+13 0.000 0.00
-S-CH2+H2O=>H2+CH2O 6.820e+10 0.250 -934.51
-S-CH2+CO=T-CH2+CO 9.000e+12 0.000 0.00
-S-CH2+CO2=T-CH2+CO2 7.000e+12 0.000 0.00
-S-CH2+CO2=CH2O+CO 1.400e+13 0.000 0.00
-!# Reactions of CH2O
-CH2OH(+M)=CH2O+H(+M) +7.3700e+10 +8.1100e-01 +3.9585e+04 !! ref. E.E.DAME, D.M.GOLDEN, J. PHYS. CHEM. A, 117(2013) 7686-7696
-LOW / +3.5000e+21 -1.9900e+00 +2.4000e+04 /
-TROE / +8.4400e-01 +9.0000e+02 +1.0000e+00 +3.3150e+03 /
-HE / +0.6700 / AR / +0.8500 / O2 / +1.0000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / CH2O / +2.5000 / CH3OH / +3.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-CH3O(+M)=CH2O+H(+M) +1.1300e+10 +1.2100e+00 +2.40849e+04 !! ref. E.E.DAME, D.M.GOLDEN, J. PHYS. CHEM. A, 117(2013) 7686-7696
-LOW / +6.0220e+16 -5.4700e-01 +1.80239e+04 /
-TROE / +3.4100e-01 +2.8000e+01 +1.0000e+03 +2.3390e+03 /
-HE / +0.6700 / AR / +0.8500 / O2 / +1.0000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / CH3OH / +3.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-CH2O+H=HCO+H2 5.740e+07 1.900 2741.40
-CH2O+O=HCO+OH 3.900e+13 0.000 3539.67
-CH2O+OH=HCO+H2O 3.430e+09 1.180 -446.94
-!!CH2O+OH=HCO+H2O 7.82E+07 1.630 -1055 !! ref. V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005).
-CH2O+O2=HCO+HO2 1.000e+14 0.000 40000.00
-CH2O+HO2=HCO+H2O2 5.600e+06 2.000 12000.48
-CH2O+CH=CH2CO+H 9.460e+13 0.000 -516.25
-CH3+H(+M)=CH4(+M) 6.920e+13 0.180 0.00
-AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/5.00/ C2H6/3.00/
- LOW / 3.470e+38 -6.300 5074.09 /
- TROE/ 0.783 74 2941 6964 /
-CH3+O=CH2O+H 5.54e+013 0.050 -136.00 !! ref. HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004.
-CH3+O=H+H2+CO 8.310E+12 +5.00000000E-002 -1.36000000E+002 !! HARDING AND KLIPPENSTEIN 2005, 30TH SYMP 2004.(~15% BRANCHING)
-
-CH3OH(+M)=CH3+OH(+M) +2.08400e+18 -6.15000e-01 +9.25406e+04 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950, NEGLECTING HCOH CHANNELS AS THEY ARE NOT IMPORTANT
-LOW / +1.50000e+43 -6.99500e+00 +9.79922e+04 /
-TROE / +7.65600e-01 +5.95100e+01 +1.91000e+03 +9.37400e+03 /
-CH3+OH=T-CH2+H2O 4.293e+04 2.568 3997.80 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950,
-CH3+OH=CH2O+H2 3.5020e+05 1.441 -3244.00 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950
- PLOG / 1.000000e-02 3.502000e+05 1.441000e+00 -3.244000e+03 /
- PLOG / 1.000000e-01 8.854000e+05 1.327000e+00 -2.975000e+03 /
- PLOG / 1.000000e+00 1.650000e+07 9.730000e-01 -2.010000e+03 /
- PLOG / 1.000000e+01 5.374000e+09 2.870000e-01 2.800000e+02 /
- PLOG / 1.000000e+02 9.494000e+18 -2.199000e+00 9.769000e+03 /
-CH3+OH=S-CH2+H2O 4.9360e+14 -0.669 -445.80 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950
- PLOG / 1.000000e-02 4.936000e+14 -6.690000e-01 -4.458000e+02 /
- PLOG / 1.000000e-01 1.207000e+15 -7.780000e-01 -1.756000e+02 /
- PLOG / 1.000000e+00 5.282000e+17 -1.518000e+00 1.772000e+03 /
- PLOG / 1.000000e+01 4.788000e+23 -3.155000e+00 7.003000e+03 /
- PLOG / 1.000000e+02 8.433000e+19 -1.962000e+00 8.244000e+03 /
-CH3+OH=HCOH+H2 +7.25000e+20 -2.40200e+00 +9.63900e+03 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950
-PLOG / +1.00000e-02 +8.67400e+08 +7.87000e-01 -3.04600e+03 /
-PLOG / +1.00000e-01 +3.11500e+09 +6.30000e-01 -2.66900e+03 /
-PLOG / +1.00000e+00 +1.55700e+11 +1.56000e-01 -1.36800e+03 /
-PLOG / +1.00000e+01 +1.70400e+21 -2.64100e+00 +6.41200e+03 /
-PLOG / +1.00000e+02 +7.25000e+20 -2.40200e+00 +9.63900e+03 /
-HCOH+O2=>CO2+H+OH +5.00000e+12 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-HCOH+O2=CO2+H2O +3.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-HCOH+O=>CO2+H+H +5.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-HCOH+O=>CO+OH+H +3.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-HCOH+H=CH2O+H +2.00000e+14 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-HCOH+OH=HCO+H2O +2.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-!# Petersen et al. 2007
-CH3+O2=CH3O+O 7.546e+12 0.000 28320.00 !! ref. N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914(2005)
-CH3+O2=CH2O+OH +2.64100000E+000 +3.28300000E+000 +8.10500000E+003
-CH3+O2(+M)=CH3O2(+M) +7.8120e+09 +9.0000e-01 +0.0000e+00 !! ref. R.X. FERNANDES ET AL.,J PHYS. CHEM. A,(2006) 110
-LOW / +6.8500e+24 -3.0000e+00 +0.0000e+00 /
-TROE / +6.0000e-01 +1.0000e+03 +7.0000e+01 +1.7000e+03 /
-!! LLNL CH3O2+CH3=2CH3O 1.000e+13 0.000 -1199.81
-!! LLNL 2CH3O2=>2CH3O+O2 1.400e+16 -1.610 1859.46
-!! LLNL CH3O2+HO2=>CH3O+OH+O2 2.470e+11 0.000 -1570.27
-!! LLNL CH3O2+CH2O=>CH3O+OH+HCO 1.990e+12 0.000 11670.65
-CH3+HO2=CH3O+OH 1.07E+12 0.273 -693 !! ref. JASPER / KLIPPENSTEIN PROC COMBUST INST 32(2009) 279-86
-CH3+HO2=CH4+O2 1.20E+05 2.227 -3021 !! ref. JASPER / KLIPPENSTEIN PROC COMBUST INST 32(2009) 279-86
-CH3+H2O2=CH4+HO2 2.450e+04 2.470 5179.25
-CH3+C=C2H2+H 5.000e+13 0.000 0.00
-CH3+CH=C2H3+H 3.000e+13 0.000 0.00
-
-CH3+CH2O=CH4+HCO 3.320e+03 2.810 5860.42
-CH3+T-CH2=C2H4+H 2.000e+13 0.000 0.00
-CH3+S-CH2=C2H4+H 2.000e+13 0.000 0.00
-2CH3=H+C2H5 4.7400e+12 0.105 10664.30 !! ref. STEWART ET AL C&F 1989
- PLOG / 1.000000e-02 4.740000e+12 1.050000e-01 1.066430e+04 /
- PLOG / 1.000000e-01 2.570000e+13 -9.600000e-02 1.140610e+04 /
- PLOG / 1.000000e+00 3.100000e+14 -3.620000e-01 1.337250e+04 /
- PLOG / 1.000000e+01 2.150000e+10 8.850000e-01 1.353250e+04 /
- PLOG / 1.000000e+02 1.032000e+02 3.230000e+00 1.123610e+04 /
-
-!# Reactions of CH3O2
-CH3O2+O=CH3O+O2 3.60E+13 0.000 0 !! LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220.
-CH3O2+H=CH3O+OH 9.60E+13 0.000 0 !! LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220.
-CH3O2+OH=CH3OH+O2 6.00E+13 0.000 0 !! LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220.
-CH3O2+HO2=CH3O2H+O2 4.94E+11 0.000 -1570 !! A*2, LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992)
-CH3O2+H2O2=CH3O2H+HO2 2.41E+12 0.000 9936 !! TSANG, W., J. PHYS. CHEM. REF. DATA 15, 1087 (1986) ADDED 29/07/2015
-CH3O2+CH3=CH3O+CH3O 5.08E+12 0.000 -1411 !! KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988)
-CH3O2+CH3O2=>CH2O+CH3OH+O2 3.11E+14 -1.610 -1051 !! LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220.
-CH3O2+CH3O2=>O2+CH3O+CH3O 1.40E+16 -1.610 1860 !! LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220.
-
-H2+CH3O2=H+CH3O2H 1.50E+14 0.000 26030 !! TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986
-CH2O2H=CH2O+OH 3.00E+14 0.000 1500 !! CURRAN ESTIMATE
-
-!# Reactions of CH3O/CH2OH
-CH3O+H(+M)=CH3OH(+M) 2.430e+12 0.520 50.19
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 4.660e+41 -7.440 14079.83 /
- TROE/ 0.7 100 90000 10000 /
-CH3O+H=CH2OH+H 4.150e+07 1.630 1924.00
-CH3O+H=CH2O+H2 2.000e+13 0.000 0.00 !! ref. HOYERMANN ET AL., 18TH SYMPOSIUM
-CH3+OH=H+CH3O 1.1860e+09 1.016 11940.00 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950
- PLOG / 1.000000e-02 1.186000e+09 1.016000e+00 1.194000e+04 /
- PLOG / 1.000000e-01 1.188000e+09 1.016000e+00 1.194000e+04 /
- PLOG / 1.000000e+00 1.230000e+09 1.011000e+00 1.195000e+04 /
- PLOG / 1.000000e+01 1.798000e+09 9.650000e-01 1.206000e+04 /
- PLOG / 1.000000e+02 5.242000e+10 5.510000e-01 1.307000e+04 /
-
-CH3O+H=S-CH2+H2O 2.620e+14 -0.230 1070.75
-CH3O+O=CH2O+OH 1.000e+13 0.000 0.00
-CH3O+OH=CH2O+H2O 3.619e+02 2.4976 1889.45 !! ref. A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286
-CH3O+O2=CH2O+HO2 2.170e+10 0.000 1748.70 !! ref. BAULCH ET AL. J. PHYS. CHEM. REF. DATA, 34(2005) 757
-CH3OH(+M)=CH2OH+H(+M) +7.89600e-03 +5.03800e+00 +8.44674e+04 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950, NEGLECTING HCOH CHANNELS, NOT IMPORTANT
-LOW / +3.39000e+42 -7.24400e+00 +1.05230300e+005 /
-TROE / +6.84300e-01 +4.14930e+04 +3.70490e+04 +3.98000e+03 /
-
-CH2OH+H=CH2O+H2 2.000e+13 0.000 0.00
-CH3+OH=CH2OH+H 1.6210e+10 0.965 3210.00 !! ref. JASPER / KLIPP,J.PHYS.CHEM A 111,19,3932-3950
-PLOG / +1.00000e-02 +1.05365e+10 +9.65000e-01 +3.21000e+03 /
-PLOG / +1.00000e-01 +1.17455e+10 +9.50000e-01 +3.25000e+03 /
-PLOG / +1.00000e+00 +3.04590e+10 +8.33000e-01 +3.57000e+03 /
-PLOG / +1.00000e+01 +9.91250e+12 +1.34000e-01 +5.64000e+03 /
-PLOG / +1.00000e+02 +2.33350e+14 -1.86000e-01 +8.60000e+03 /
-
-CH2OH+H=S-CH2+H2O 3.280e+13 -0.090 609.46
-CH2OH+O=CH2O+OH 1.000e+13 0.000 0.00
-CH2OH+OH=CH2O+H2O 5.000e+12 0.000 0.00
-CH2OH+O2=CH2O+HO2 1.800e+13 0.000 901.05
-!# Reactions of CH4
-CH4+H=CH3+H2 6.600e+08 1.620 10841.30
-CH4+O=CH3+OH 1.020e+09 1.500 8599.43
-CH4+OH=CH3+H2O 1.000e+08 1.600 3119.02
-CH4+CH=C2H4+H 6.000e+13 0.000 0.00
-CH4+T-CH2=2CH3 2.460e+06 2.000 8269.60
-CH4+S-CH2=2CH3 1.600e+13 0.000 -571.22
-!# Reactions of CH3OH
-CH3OH+H=CH2OH+H2 1.700e+07 2.100 4870.94
-CH3OH+H=CH3O+H2 4.200e+06 2.100 4870.94
-CH3OH+O=CH2OH+OH 3.880e+05 2.500 3099.90
-CH3OH+O=CH3O+OH 1.300e+05 2.500 5000.00
-CH3OH+OH=CH2OH+H2O 1.440e+06 2.000 -841.30
-CH3OH+OH=CH3O+H2O 6.300e+06 2.000 1500.96
-CH3OH+CH3=CH2OH+CH4 3.000e+07 1.500 9940.25
-CH3OH+CH3=CH3O+CH4 1.000e+07 1.500 9940.25
-!# Reactions of C2H
-C2H+H(+M)=C2H2(+M) +2.2500e+13 +3.2000e-01 +0.0000e+00 !! L.B.HARDING, Y.GEORGIEVSKII, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A. 109(2005) 4646-4656
-LOW / +3.7500e+33 -4.8000e+00 +1.9000e+03 /
-TROE / +6.4600e-01 +1.3200e+02 +1.3150e+03 +5.5660e+03 /
-HE / +0.7000 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-C2H+O=CH+CO 5.000e+13 0.000 0.00
-C2H+OH=H+HCCO 2.000e+13 0.000 0.00
-C2H+O2=HCO+CO 3.000e+13 0.000 -755.26 !! A*3, increased because other channels are neglected
-C2H+C2H6=C2H2+C2H5 3.600e+12 0.000 0.00 !! ref. Tsang and Hampson, 86
-C2H+CH4=C2H2+CH3 9.970e+09 1.100 577.00
-! B Ceursters, HMT Nguyen, J Peeters, MT Nguyen, CPL 329:412 (2000).
-! BJ Opansky, SR Leone, JPC 100:4888 (1996).
-! DH = -28.2
-C2H2+H=C2H+H2 1.010e+10 1.640 30302.00 !! ref. DL Baulch, CT Bowman, CJ Cobos, RA Cox, T Just, et al., JPCRD 34:757 (2005).
-C2H+H2O2=C2H2+HO2 9.970e+09 1.100 577.00
-! same as C2H + CH4 from
-! B Ceursters, HMT Nguyen, J Peeters, MT Nguyen, CPL 329:412 (2000).
-! BJ Opansky, SR Leone, JPC 100:4888 (1996).
-! DH = -45.5
-C2H+CH3=C3H3+H 3.00E+13 0.000 0.00
-! JA Miller - estimate
-! DH = -34.1
-
-!# Reactions of HCCO
-HCCO+H=S-CH2+CO 1.000e+14 0.000 0.00
-HCCO+O=H+2CO 1.000e+14 0.000 0.00
-HCCO+O2=OH+2CO 4.200e+10 0.000 853.25
-HCCO+CH=C2H2+CO 5.000e+13 0.000 0.00
-HCCO+T-CH2=C2H3+CO 3.000e+13 0.000 0.00
-2HCCO=C2H2+2CO 1.000e+13 0.000 0.00
-
-!# Reactions of C2H2
-C2H2+H(+M)=C2H3(+M) 1.7094e+10 1.270 2707.93 !! Miller & Klippenstein 2004
- AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 6.340e+31 -4.660 3781.07 /
- TROE/ 0.2122 1.00 -10212 /
-C2H2+O=T-CH2+CO +7.395e+08 +1.280e+00 +2.472e+03 !! ref. NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706
-C2H2+O=HCCO+H +2.958e+09 +1.280e+00 +2.472e+03 !! ref. NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706
-!! C2H2+O=CHCHO 3.800e+44 -9.630 3760.00 !! deteriorates ignition delay time predictions; ref. DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589; ANALOGY TO THE DECOMPOSITION OF ALLYL RADICAL
-!! CHCHO adopted from NUIG 1.1 model
-CHCHO+H=CH2CO+H 1.000e+14 0.000 0.00 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-CHCHO+O2=>CO2+H+HCO 4.800e+03 2.882 -1621.67 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738, BR INCREASED
-CHCHO+O2=CHOCHO+O 1.200e+06 2.420 1606.69 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-CHOCHO=CH2O+CO +5.50000e+56 -1.26000e+01 +7.99640e+04 !! ref. G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533
-PLOG / +9.8690e-03 +4.2000e+53 -1.2500e+01 +7.0845e+04 /
-PLOG / +4.9350e-02 +5.1000e+54 -1.2600e+01 +7.3012e+04 /
-PLOG / +9.8690e-02 +1.0000e+55 -1.2600e+01 +7.3877e+04 /
-PLOG / +4.9350e-01 +4.5000e+55 -1.2600e+01 +7.5869e+04 /
-PLOG / +9.8690e-01 +8.0000e+55 -1.2600e+01 +7.6713e+04 /
-PLOG / +4.9350e+00 +1.1000e+56 -1.2200e+01 +7.7643e+04 /
-PLOG / +9.8690e+00 +5.5000e+56 -1.2600e+01 +7.9964e+04 /
-CHOCHO=>CO+CO+H2 +3.4000e+59 -1.3300e+01 +8.4294e+04 !! ref. G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533
-PLOG / +9.8690e-03 +6.0000e+51 -1.2100e+01 +7.1854e+04 /
-PLOG / +4.9350e-02 +1.4000e+54 -1.2500e+01 +7.4751e+04 /
-PLOG / +9.8690e-02 +1.8000e+55 -1.2700e+01 +7.6137e+04 /
-PLOG / +4.9350e-01 +1.3000e+57 -1.3000e+01 +7.8972e+04 /
-PLOG / +9.8690e-01 +6.1000e+57 -1.3100e+01 +8.0147e+04 /
-PLOG / +4.9350e+00 +5.8000e+57 -1.2900e+01 +8.1871e+04 /
-PLOG / +9.8690e+00 +3.4000e+59 -1.3300e+01 +8.4294e+04 /
-CHOCHO=HCO+HCO +3.0000e+60 -1.3300e+01 +8.8993e+04 !! ref. G. FRIEDRICHS ET AL. PHYS. CHEM. CHEM. PHYS. 10(2008) 6520-6533
-PLOG / +9.8690e-03 +1.0000e+42 -9.7000e+00 +7.3534e+04 /
-PLOG / +4.9350e-02 +6.0000e+48 -1.1100e+01 +7.7462e+04 /
-PLOG / +9.8690e-02 +1.7000e+51 -1.1600e+01 +7.9111e+04 /
-PLOG / +4.9350e-01 +5.3000e+55 -1.2500e+01 +8.2774e+04 /
-PLOG / +9.8690e-01 +1.9000e+57 -1.2800e+01 +8.4321e+04 /
-PLOG / +4.9350e+00 +2.2000e+59 -1.3100e+01 +8.7258e+04 /
-PLOG / +9.8690e+00 +3.0000e+60 -1.3300e+01 +8.8993e+04 /
-CHOCHO+OH=>HCO+CO+H2O +6.13299e+04 +2.65000e+00 -4.58640e+03 !! ref. J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104.
-CHOCHO+O=>HCO+CO+OH +5.94000e+12 +0.00000e+00 +1.86800e+03 !! ref. ANALOGY TO CH3CHO+O=CH3CO+OH
-CHOCHO+HO2=>HCO+CO+H2O2 +1.70000e+13 +0.00000e+00 +1.62900e+04
-CHOCHO+HO2=>HOCHO+CO+OH +3.30000e-04 +3.99500e+00 +3.00000e+02 !! ref. G. DA SILVA J. PHYS. CHEM. A, 115(2011) 191-197
-CHOCHO+O2=>HCO+CO+HO2 +3.01000e+13 +0.00000e+00 +3.91500e+04 !! ref. ANALOGY TO CH3CHO+O2=CH3CO+HO2
-CHOCHO+H=CH2O+HCO +5.40000e+13 +0.00000e+00 +4.30000e+03 !! ref. M. COLBERG, G. FRIEDRICHS, J. PHYS. CHEM. A, 110(2006) 160-170
-!!
-!! C2H2OH adopted from NUIG 1.1 model
-C2H2OH=HCCOH+H +5.50000e+29 -5.05700e+00 +5.23770e+04 !! ref. W.-C. ING ET AL. FUEL PROC. TECH. 83, 1-3(2003) 111-145
-PLOG / +4.00000e-02 +4.40000e+29 -6.15300e+00 +5.13830e+04 /
-PLOG / +1.00000e+00 +1.10000e+31 -6.15300e+00 +5.13830e+04 /
-PLOG / +1.00000e+01 +1.50000e+32 -6.16800e+00 +5.22390e+04 /
-PLOG / +1.00000e+02 +5.50000e+29 -5.05700e+00 +5.23770e+04 /
-C2H2OH+H=CH2CHO+H +5.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27
-C2H2OH+H=HCCOH+H2 +2.40881e+13 +0.00000e+00 +0.00000e+00 !! ref. TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15, ESTIMATED BASED ON C2H3+H
-C2H2OH+OH=HCCOH+H2O +3.01100e+13 +0.00000e+00 +0.00000e+00 !! ref. TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15
-C2H2OH+O=CHOCHO+H +5.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. P. GLARBORG ET AL. COMBUST. FLAME, 115, 1(1998) 1-27
-C2H2OH+O2=CHOCHO+OH +1.80000e+12 +0.00000e+00 -1.87000e+02 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H2OH+O2=HOCHO+HCO +1.27800e+22 -2.87100e+00 +8.25130e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-DUPLICATE
-C2H2OH+O2=HOCHO+HCO +5.89500e+15 -1.19500e+00 +1.19050e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-DUPLICATE
-C2H2OH+O2=>HOCHO+H+CO +1.43500e+22 -2.52800e+00 +2.03454e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H2OH+CH2O=C2H3OH+HCO +5.40000e+03 +2.81000e+00 +5.86000e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H2OH+HCO=C2H3OH+CO +9.03300e+13 +0.00000e+00 +0.00000e+00 !! ref. TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15, BASE ON VINYL+RADICAL
-C2H2OH+CH3=HCCOH+CH4 +2.05000e+13 +0.00000e+00 +0.00000e+00 !! ref. A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224, BASE ON VINYL+RADICAL
-
-!! HOCO,HOCHO adopted from NUIG 1.1 model
-HOCHO(+M)=CO+H2O(+M) +7.5000e+14 +0.0000e+00 +6.8710e+04 !! ref. J.-G. CHANG, ET AL. J. PHYS. CHEM. A, 111(2007) 6789-6797
-LOW / +4.1000e+15 +0.0000e+00 +5.2980e+04 /
-HOCHO(+M)=CO2+H2(+M) +4.5000e+13 +0.0000e+00 +6.8240e+04 !! ref. J.-G. CHANG, ET AL. J. PHYS. CHEM. A, 111(2007) 6789-6797
-LOW / +1.7000e+15 +0.0000e+00 +5.1110e+04 /
-HOCO+HO2=HOCHO+O2 +4.0000e+11 +0.0000e+00 +0.0000e+00 !! ref. H.G. YU, ET AL. J. CHEM. PHYS. 129(2008) 214307
-HOCHO+O2=OCHO+HO2 +3.0000e+13 +0.0000e+00 +6.3000e+04 !! ref. P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160
-HOCHO+H=HOCO+H2 +2.3000e+02 +3.2720e+00 +4.8580e+03 !! ref. P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160
-HOCHO+H=OCHO+H2 +4.2000e+05 +2.2550e+00 +1.4091e+04 !! ref. P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160
-HOCHO+O=HOCO+OH +5.1000e+01 +3.4220e+00 +4.2160e+03 !! ref. P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160
-HOCHO+O=OCHO+OH +1.7000e+05 +2.1030e+00 +9.8800e+03 !! ref. P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160
-HOCHO+OH=HOCO+H2O +7.8000e-06 +5.5700e+00 -2.3650e+03 !! ref. J.M. ANGLADA, J. AM. CHEM. SOC. 126(2004) 9809-9820
-HOCHO+OH=OCHO+H2O +9.8000e-05 +4.9100e+00 -5.0670e+03 !! A*2, ref. J.M. ANGLADA, J. AM. CHEM. SOC. 126(2004) 9809-9820
-HOCHO+CH3=>CH4+CO+OH +3.9000e-07 +5.8000e+00 +2.2000e+03 !! MARINOV ESTIMATE
-HOCHO+HO2=HOCO+H2O2 +4.7000e-01 +3.9750e+00 +1.6787e+04 !! ref. P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160
-HOCHO+HO2=OCHO+H2O2 +3.9000e+01 +3.0800e+00 +2.5206e+04 !! ref. P. MARSHALL, P. GLARBORG, PROC. COMBUST. INST. 35(2015) 153-160
-CO+OH=HOCO +1.1000e+20 -2.7800e+00 +2.0560e+03 !! ref. J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, PROC. COMBUST. INST. 30(2005) 945-953
-PLOG / +1.3158e-02 +1.7000e+15 -2.6800e+00 +8.5900e+02 /
-PLOG / +1.3158e-01 +5.9000e+18 -3.3500e+00 +8.8700e+02 /
-PLOG / +1.3158e+00 +2.6000e+20 -3.5000e+00 +1.3090e+03 /
-PLOG / +1.3158e+01 +7.1000e+20 -3.3200e+00 +1.7630e+03 /
-PLOG / +1.3158e+02 +1.1000e+20 -2.7800e+00 +2.0560e+03 /
-HOCO=CO2+H +1.8970e+38 -8.0470e+00 +3.4240e+04 !! ref. JOHN R. BARKER CALCULATION 7 / 3 / 2013
-PLOG / +1.0000e-03 +4.7580e+18 -3.8170e+00 +1.7676e+04 /
-PLOG / +3.0000e-03 +2.2250e+20 -4.1490e+00 +1.9037e+04 /
-PLOG / +9.9000e-03 +7.5640e+21 -4.4340e+00 +2.0325e+04 /
-PLOG / +2.9600e-02 +9.1070e+24 -5.1890e+00 +2.2419e+04 /
-PLOG / +9.8700e-02 +3.1440e+29 -6.3760e+00 +2.5233e+04 /
-PLOG / +2.9610e-01 +1.1500e+32 -7.0370e+00 +2.6662e+04 /
-PLOG / +9.8690e-01 +1.0690e+36 -8.1070e+00 +2.9064e+04 /
-PLOG / +2.9607e+00 +2.4380e+36 -8.1530e+00 +2.9336e+04 /
-PLOG / +9.8690e+00 +6.6630e+35 -7.9190e+00 +2.9217e+04 /
-PLOG / +2.9607e+01 +1.7230e+38 -8.5060e+00 +3.1273e+04 /
-PLOG / +9.8690e+01 +3.0070e+41 -9.2900e+00 +3.3966e+04 /
-PLOG / +2.9607e+02 +6.7670e+36 -7.8320e+00 +3.1613e+04 /
-PLOG / +9.8690e+02 +1.8970e+38 -8.0470e+00 +3.4240e+04 /
-CO+H2O2=HOCO+OH +3.6000e+04 +2.5000e+00 +2.8660e+04 !! ref. P GLARBORG P MARSHALL CPL 475(2009) 40-43
-HOCO+H=CO2+H2 +3.1000e+17 -1.3475e+00 +5.5500e+02 !! ref. H.G. YU, J.S. FRANCISCO, J. CHEM. PHYS. 128(2008) 244315
-HOCO+H=CO+H2O +6.0000e+15 -5.2500e-01 +2.1250e+03 !! ref. H.G. YU, J.S. FRANCISCO, J. CHEM. PHYS. 128(2008) 244315
-HOCO+O=CO2+OH +8.6700e+12 +0.0000e+00 +0.0000e+00 !! ref. H.G. YU, J.T. MUCKERMAN, J.S. FRANCISCO, J. CHEM. PHYS. 127(2007) 094302
-HOCO+OH=CO2+H2O +4.5600e+12 +0.0000e+00 -8.9000e+01 !! ref. YU ET AL., JPCA, 2005, 109(23)
-DUPLICATE
-HOCO+OH=CO2+H2O +9.5400e+06 +2.0000e+00 -8.9000e+01 !! ref. YU ET AL., JPCA, 2005, 109(23)
-DUPLICATE
-HOCO+HO2=CO2+H2O2 +3.9300e+13 +0.0000e+00 +0.0000e+00 !! ref. YU ET AL., JCP, 2008, 129(21)
-HOCO+O2=CO2+HO2 +4.0000e+09 +1.0000e+00 +0.0000e+00 !! ref. YU ET AL., JPCA, 2005, 109(23)
-HOCO+CH3=CO2+CH4 +1.3600e+13 +0.0000e+00 +0.0000e+00 !! ref. YU AND FRANCISCO, JPCA, 2009, 113(16)
-HOCO+CH3=CH2CO+H2O +2.1300e+13 +0.0000e+00 +0.0000e+00 !! ref. YU AND FRANCISCO, JPCA, 2009, 113(16)
-!!
-!! C2H3OH adopted from NUIG 1.1 model
-C2H3OH(+M)=CH3CHO(+M) +9.6600e+23 -3.2900e+00 +5.99875e+04 !! ref. E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188
-LOW / +2.8700e+43 -8.1200e+00 +5.21985e+04 /
-TROE / +5.0000e-01 +8.6300e+02 +3.2000e+02 +1.0000e+05 /
-C2H3OH+O2=CH2CHO+HO2 +5.3100e+11 +2.1000e-01 +3.9830e+04 !! ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA
-C2H3OH+O=CH2CHO+OH +1.8750e+06 +1.9000e+00 -8.6000e+02 !! ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA
-C2H3OH+H=CH2CHO+H2 +1.4800e+03 +3.0770e+00 +7.2200e+03 !! ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608
-C2H3OH+OH=CH2CHO+H2O +3.3300e+09 +1.1000e+00 +5.4050e+02 !! ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA
-C2H3OH+CH3=CH2CHO+CH4 +2.0300e-08 +5.9000e+00 +1.0520e+03 !! ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA
-C2H3OH+CH3O2=CH2CHO+CH3O2H +3.4000e+03 +2.5000e+00 +8.9220e+03 !! ETHENOL CHEMISTRY FROM CURRAN / YASUNAGA
-C2H3OH+H=C2H2OH+H2 +2.4700e+07 +2.0300e+00 +1.5200e+04 !! ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608
-C2H3OH+H=PC2H4OH +3.0100e+08 +1.5770e+00 +3.6700e+03 !! ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608
-C2H3OH+HO2=CH3CHO+HO2 +1.4900e+05 +1.6700e+00 +6.8100e+03 !! DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483(2009) 25-29
-!!
-!! C2H3OO,C2H3OOH adopted from NUIG 1.1 model
-C2H3OOH=CH2CHO+OH +2.2200e+17 -4.2000e-01 +4.4622e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e+00 +2.0000e+35 -6.7000e+00 +4.7450e+04 /
-PLOG / +1.0000e+01 +1.1200e+28 -4.1500e+00 +4.6190e+04 /
-PLOG / +5.0000e+01 +2.8000e+26 -3.5000e+00 +4.6340e+04 /
-PLOG / +1.0000e+02 +2.2200e+17 -4.2000e-01 +4.4622e+04 /
-C2H3OOH+H=C2H3OO+H2 +4.3000e+10 +0.0000e+00 +1.8600e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OOH+H=CH2CHO+H2O +1.2000e+10 +0.0000e+00 +1.8600e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OOH+O=C2H3OO+OH +8.7000e+12 +0.0000e+00 +4.7500e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OOH+OH=C2H3OO+H2O +1.1000e+12 +0.0000e+00 -4.3700e+02 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OOH+HO2=C2H3OO+H2O2 +4.1000e+04 +2.5000e+00 +1.0206e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+H=CH2CHO+OH +9.6000e+13 +0.0000e+00 +0.0000e+00 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+O=CH2CHO+O2 +1.6000e+13 +0.0000e+00 -1.4500e+02 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+OH=C2H3OH+O2 +2.0000e+15 -6.0000e-01 +0.0000e+00 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+OH=CH2CHO+HO2 +4.0000e+11 +6.0000e-01 +0.0000e+00 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OOH+O2=C2H3OO+HO2 +9.0000e+13 +0.0000e+00 +4.0400e+04 !! BASED ON SWW ANALYSIS..
-C2H3OO+CO=CH2CHO+CO2 +1.6000e+05 +2.1800e+00 +1.7940e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+CH3=CH2CHO+CH3O +5.1000e+12 +0.0000e+00 -1.4110e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+CH4=C2H3OOH+CH3 +4.7000e+04 +2.5000e+00 +2.1000e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+CH3OH=C2H3OOH+CH2OH +4.0000e+13 +0.0000e+00 +1.9400e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+CH2O=C2H3OOH+HCO +4.1000e+04 +2.5000e+00 +1.0206e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2H3OO+C2H6=C2H3OOH+C2H5 +8.6000e+00 +3.7600e+00 +1.7200e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-!! H2C2
-H2C2+OH=CH2CO+H +2.000e+13 +0.000e+00 +0.000e+00 !! USC II
-H2C2+H=C2H2+H +1.000e+14 +0.000e+00 +0.000e+00 !! USC II
-C2H3+H=H2C2+H2 +6.0000e+13 +0.0000e+00 +0.0000e+00 !! USC ESTIMATE
-
-!! CH3CO reactions adopted from NUIG 1.1 model
-CH2CO+H=CH3CO +2.3000e+08 +1.6100e+00 +2.6270e+03
-CH3CO+H=CH2CO+H2 +2.0000e+13 +0.0000e+00 +0.0000e+00 !! ESTIMATE
-CH3CO+O=CH2CO+OH +2.0000e+13 +0.0000e+00 +0.0000e+00 !! ESTIMATE
-CH3CO+CH3=CH2CO+CH4 +5.0000e+13 +0.0000e+00 +0.0000e+00 !! ESTIMATE
-CH3CO+O2=CH3CO3 +3.1500e+59 -1.5300e+01 +1.4600e+04
-PLOG / +1.0000e-01 +1.0800e+95 -2.7336e+01 +2.5141e+04 /
-PLOG / +1.0000e-01 +1.2100e+45 -1.1733e+01 +5.3583e+03 /
-PLOG / +1.0000e+00 +9.2700e+68 -1.8700e+01 +1.6700e+04 /
-PLOG / +1.0000e+00 +6.1800e+43 -1.1000e+01 +5.6900e+03 /
-PLOG / +1.0000e+01 +3.1500e+59 -1.5300e+01 +1.4600e+04 /
-PLOG / +1.0000e+01 +2.4600e+45 -1.1400e+01 +6.4100e+03 /
-CH3CHO+CH3O=CH3CO+CH3OH +1.6900e+05 +2.0438e+00 +2.3532e+03
-DUPLICATE
-CH3CHO+CH3O=CH3CO+CH3OH +9.6200e+03 +2.5005e+00 +1.5895e+02
-DUPLICATE
-CH3CHO+CH3O=CH2CHO+CH3OH +2.6502e+01 +3.4519e+00 +5.8733e+03
-DUPLICATE
-CH3CHO+CH3O=CH2CHO+CH3OH +5.6400e-06 +4.9300e+00 +6.2769e+02
-DUPLICATE
-!!
-!! HCCO reactions adopted from NUIG 1.1 model
-H+HCCOH=H2+HCCO +3.0000e+07 +2.0000e+00 +1.0000e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-OH+HCCOH=H2O+HCCO +1.0000e+07 +2.0000e+00 +1.0000e+03 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-!!
-!! C2H4O1-2,C2H4O1-2,C2H3O1-2 adopted from NUIG 1.1 model
-C2H4O1-2=CH3+HCO +3.6300e+13 +0.0000e+00 +5.7200e+04 !! ref. LIFSHITZ ET AL. 1983
-C2H4O1-2=CH3CHO +7.4070e+12 +0.0000e+00 +5.3800e+04 !! ref. CURRAN, FIT TO NIST DATABASE
-C2H4O1-2+H=C2H3O1-2+H2 +8.0000e+13 +0.0000e+00 +9.6800e+03 !! ref. BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984)
-C2H4O1-2+OH=C2H3O1-2+H2O +1.7800e+13 +0.0000e+00 +3.6100e+03 !! ref. BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984)
-C2H4O1-2+HO2=C2H3O1-2+H2O2 +1.1300e+13 +0.0000e+00 +3.0430e+04 !! ref. ANALOGY WITH ETHENE
-C2H4O1-2+CH3=C2H3O1-2+CH4 +1.0700e+12 +0.0000e+00 +1.1830e+04 !! ref. BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984)
-C2H4O1-2+CH3O=C2H3O1-2+CH3OH +1.2000e+11 +0.0000e+00 +6.7500e+03 !! ref. BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984)
-C2H4O1-2+CH3O2=C2H3O1-2+CH3O2H +1.1300e+13 +0.0000e+00 +3.0430e+04 !! ref. ANALOGY WITH ETHENE
-C2H4O1-2+C2H5O2=C2H3O1-2+C2H5O2H +1.1300e+13 +0.0000e+00 +3.0430e+04 !! ref. ANALOGY WITH ETHENE
-!!
-!! C3H6O1-2,C3H6O1-3,CJCYCCO,CCYCCJO,CH3OCHCH2,CCYCCO-T1 adopted from NUIG 1.1 model
-C3H6O1-2=CH3COCH3 +2.6000e+83 -2.0000e+01 +1.0000e+05
-C3H6O1-2=C2H5CHO +6.0000e+73 -1.7000e+01 +9.5000e+04
-C3H6O1-2=CH3OCHCH2 +1.0000e+49 -1.0000e+01 +8.2000e+04
-C3H6O1-2=SC3H5OH +2.2000e+13 +0.0000e+00 +6.0170e+04
-C3H6O1-2=C2H5+HCO +2.4500e+13 +0.0000e+00 +5.8500e+04
-C3H6O1-2=CH3+CH2CHO +2.4500e+13 +0.0000e+00 +5.8800e+04
-C3H6O1-2=CH3+CH3CO +4.5400e+13 +0.0000e+00 +5.9900e+04
-C3H6O1-2=CJCYCCO+H +6.0700e+14 0.19 1.00e+05
-C3H6O1-2=CCYCCJO+H 9.60e+14 0.09 9.62e+04
-C3H6O1-2=CCYCCO-T1+H 9.60e+14 0.09 9.62e+04
-C3H6O1-2=CH3+C2H3O1-2 +8.0000e+15 +0.0000e+00 +9.2000e+04
-C3H6O1-2=CH3CHCHO+H +1.8000e+13 +2.0000e-01 +7.1780e+04
-C3H6O1-2=C2H5CO+H +2.4000e+13 +2.5000e-01 +6.5310e+04
-C3H6O1-2+H=CH3+C2H4O1-2 +2.7700e+01 +3.5000e+00 +5.2000e+03
-C3H6O1-2+H=A-C3H5+H2O +5.0000e+09 +0.0000e+00 +5.0000e+03
-C3H6O1-2+H=C3H6+OH +9.5000e+10 +0.0000e+00 +5.0000e+03
-C3H6O1-2+H=H2+CJCYCCO +5.5400e+02 +3.5000e+00 +5.2000e+03
-C3H6O1-2+CH3=CH4+CJCYCCO +1.0000e+12 +0.0000e+00 +1.0000e+04
-C3H6O1-2+O2=CJCYCCO+HO2 +2.1000e+13 +0.0000e+00 +5.2800e+04
-C3H6O1-2+OH=H2O+CJCYCCO +5.2700e+09 +1.0000e+00 +1.5860e+03
-C3H6O1-2+HO2=H2O2+CJCYCCO +2.0400e+01 +3.5900e+00 +1.7160e+04
-C3H6O1-2+O=OH+CJCYCCO +5.6000e+13 +0.0000e+00 +7.8500e+03
-C3H6O1-2+C2H3O1-2=C2H4O1-2+CJCYCCO +2.2500e+00 +3.6500e+00 +9.1000e+03
-C3H6O1-2+H=CCYCCJO+H2 +2.0000e+13 +0.0000e+00 +8.3100e+03
-C3H6O1-2+O=CCYCCJO+OH +1.9000e+12 +0.0000e+00 +5.2500e+03
-C3H6O1-2+OH=CCYCCJO+H2O +4.8000e+13 +0.0000e+00 +5.9550e+03
-C3H6O1-2+HO2=CCYCCJO+H2O2 +4.0000e+12 +0.0000e+00 +1.7000e+04
-C3H6O1-2+O2=CCYCCJO+HO2 +4.0000e+13 +0.0000e+00 +6.1500e+04
-C3H6O1-2+CH3=CCYCCJO+CH4 +1.1000e+12 +0.0000e+00 +1.1830e+04
-C3H6O1-2+H=CCYCCO-T1+H2 +1.0000e+13 +0.0000e+00 +6.8100e+03
-C3H6O1-2+O=CCYCCO-T1+OH +1.9000e+12 +0.0000e+00 +5.2500e+03
-C3H6O1-2+OH=CCYCCO-T1+H2O +2.7000e+13 +0.0000e+00 +3.6100e+03
-C3H6O1-2+HO2=CCYCCO-T1+H2O2 +1.1300e+19 -1.6800e+00 +2.3600e+04
-C3H6O1-2+O2=CCYCCO-T1+HO2 +1.0000e+13 +0.0000e+00 +5.8770e+04
-C3H6O1-2+CH3=CCYCCO-T1+CH4 +1.1000e+12 +0.0000e+00 +1.1830e+04
-CJCYCCO=CH3+CH2CO +1.5100e+14 +0.0000e+00 +5.9900e+04
-CJCYCCO=C2H4+HCO +2.4500e+14 +0.0000e+00 +5.8500e+04
-CJCYCCO=C2H3+CH2O +3.2400e+13 +0.0000e+00 +5.8800e+04
-CCYCCJO=CH3CHCHO +8.7000e+31 -6.9000e+00 +1.4994e+04
-CCYCCJO=CH3CHCO+H +5.0000e+13 +0.0000e+00 +1.4863e+04
-CCYCCJO=C2H5+CO +7.1000e+12 +0.0000e+00 +1.4280e+04
-CCYCCO-T1=CH3COCH2 +8.7000e+31 -6.9000e+00 +1.4994e+04
-CH3OCHCH2+H=CH2CHOCH2+H2 +1.0000e+14 +0.0000e+00 +9.0000e+03
-CH3OCHCH2+CH3=CH2CHOCH2+CH4 +5.0000e+02 +0.0000e+00 +8.0000e+03
-CH3OCHCH2+C2H5=CH2CHOCH2+C2H6 +1.0000e+12 +0.0000e+00 +1.0000e+04
-CH3OCHCH2=CH2CHO+CH3 +2.6000e+16 +0.0000e+00 +7.1000e+04
-CH3OCHCH2+OH=CH2CHOCH2+H2O +4.6800e+05 +2.3000e+00 -7.8070e+02
-CH3OCHCH2+O=CH2CHOCH2+OH +3.8800e+08 +1.4000e+00 +2.2500e+03
-CH3OCHCH2+HO2=CH2CHOCH2+H2O2 +1.5900e-03 +4.6000e+00 +1.0556e+04
-C2H3O1-2+H=C2H4O1-2 +2.0000e+12 +0.0000e+00 +0.0000e+00
-CH2CHO+H=CH3CHO +1.0000e+14 +0.0000e+00 +0.0000e+00
-CH3CO+H=CH3CHO +1.0000e+14 +0.0000e+00 +0.0000e+00
-C3H6O1-3=C2H4+CH2O +6.0000e+14 +0.0000e+00 +6.0000e+04 !! WESTBROOK AND PITZ ESTIMATE(1983)
-C3H6O1-3+OH=CH2CH2CHO+H2O +5.0000e+12 +0.0000e+00 +0.0000e+00 !! PITZ ESTIMATE
-C3H6O1-3+O=CH2CH2CHO+OH +8.4300e+13 +0.0000e+00 +5.2000e+03 !! PITZ ESTIMATE
-C3H6O1-3+H=CH2CH2CHO+H2 +2.6300e+07 +2.0000e+00 +5.0000e+03 !! PITZ ESTIMATE
-C3H6O1-3+CH3O2=CH2CH2CHO+CH3O2H +1.0000e+13 +0.0000e+00 +1.9000e+04 !! PITZ ESTIMATE
-C3H6O1-3+HO2=CH2CH2CHO+H2O2 +1.0000e+13 +0.0000e+00 +1.5000e+04 !! PITZ ESTIMATE
-C3H6O1-3+CH3=CH2CH2CHO+CH4 +2.0000e+11 +0.0000e+00 +1.0000e+04 !! PITZ ESTIMATE
-CCYCCO-T1=>CH3+CH2CO +1.4100e+10 +0.0000e+00 +1.0000e+03
-DUPLICATE
-CCYCCO-T1=>CH3+CH2CO +2.5000e+12 +0.0000e+00 +0.0000e+00
-DUPLICATE
-!!
-!! SC3H5OH adopted from NUIG 1.1 model
-SC3H5OH=C2H5CHO +8.5900e+11 +3.1800e-01 +5.5900e+04 !! ref. SARATHY ET AL. CNF2012
-SC3H5OH+O2=>C2H3CHO+H+HO2 +3.0000e+13 +0.0000e+00 +3.9100e+04 !! ref. BILL SEPT 2013 AND WARNING FOR SC3H5OH, ASSUME THAT THE ALLYL HYDROGEN IS ABSTRACTED AND THEN C2H3CHO+H ARE F
-SC3H5OH+OH=>C2H3CHO+H+H2O +3.1000e+06 +2.0000e+00 -2.9800e+02 !! ref. TSANG 1991
-SC3H5OH+H=>C2H3CHO+H+H2 +1.7300e+05 +2.5000e+00 +2.4920e+03 !! ref. TSANG 1991
-SC3H5OH+O=>C2H3CHO+H+OH +1.7500e+12 +7.0000e-01 +5.8840e+03 !! ref. TSANG 1991
-SC3H5OH+HO2=>C2H3CHO+H+H2O2 +9.6000e+03 +2.6000e+00 +1.3900e+04 !! ref. TSANG 1991
-SC3H5OH+CH3=>C2H3CHO+H+CH4 +2.2100e+00 +3.5000e+00 +5.6750e+03 !! ref. TSANG 1991
-SC3H5OH+CH3O2=>C2H3CHO+H+CH3O2H +9.6000e+03 +2.6000e+00 +1.3900e+04 !! ref. USE HO2 ABSTRACTION RATE CONSTANT
-SC3H5OH+CH3O=>C2H3CHO+H+CH3OH +8.3000e+10 +0.0000e+00 +2.6000e+03 !! ref. LITERATURE SOURCE UNKNOWN; USED SECONDARY ALKYL H RATE FOR N-ALKANe+CH3O, REDUCED EA BY DIFFERENCE BETWEEN BD
-SC3H5OH+HO2=C2H5CHO+HO2 +1.4900e+05 +1.6700e+00 +6.8100e+03 !! ref. DASILVA, BOZZELLI, CHEM. PHYS. LETT. 483(2009) 25?9.
-SC3H5OH+HOCHO=C2H5CHO+HOCHO +2.8100e-02 +3.2860e+00 -4.5090e+03 !! ref. DASILVA, ANGEW. CHEM. 122(2010) 7685?687
-C3H6OH1-1=SC3H5OH+H +2.9000e+36 -6.8800e+00 +4.7100e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +5.9600e+23 -4.8400e+00 +3.0000e+04 /
-PLOG / +5.2600e-03 +5.9600e+22 -4.5900e+00 +3.0200e+04 /
-PLOG / +1.0000e-01 +2.8800e+32 -6.8400e+00 +3.6700e+04 /
-PLOG / +1.0000e-01 +1.6300e+32 -6.8000e+00 +3.7100e+04 /
-PLOG / +1.0000e+00 +7.1000e+41 -9.1300e+00 +4.4800e+04 /
-PLOG / +1.0000e+00 +9.2900e+38 -8.3300e+00 +4.3300e+04 /
-PLOG / +1.0000e+01 +1.6300e+42 -8.8600e+00 +4.7700e+04 /
-PLOG / +1.0000e+01 +9.0800e+42 -9.0800e+00 +4.8600e+04 /
-PLOG / +1.0000e+02 +2.9000e+36 -6.8800e+00 +4.7100e+04 /
-PLOG / +1.0000e+02 +2.6100e+37 -7.1500e+00 +4.8200e+04 /
-
-N-C3H7O=C3H6OH1-3 +9.0000e-05 +4.5900e+00 +1.1400e+04 !! ref. DAMES, GREEN, INT J CHEM KIN 48.9(2016)
-
-C3H6OH1-3=C2H4+CH2OH +2.6100e+37 -7.1500e+00 +4.8200e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +5.9600e+22 -4.5900e+00 +3.0200e+04 /
-PLOG / +1.0000e-01 +1.6300e+32 -6.8000e+00 +3.7100e+04 /
-PLOG / +1.0000e+00 +9.2900e+38 -8.3300e+00 +4.3300e+04 /
-PLOG / +1.0000e+01 +9.0800e+42 -9.0800e+00 +4.8600e+04 /
-PLOG / +1.0000e+02 +2.6100e+37 -7.1500e+00 +4.8200e+04 /
-C3H6OH1-3=C3H5OH+H +6.5100e+35 -6.6100e+00 +4.5400e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +2.3700e+31 -6.8200e+00 +3.3800e+04 /
-PLOG / +1.0000e-01 +1.7600e+38 -8.3300e+00 +3.9500e+04 /
-PLOG / +1.0000e+00 +9.9200e+41 -9.0500e+00 +4.3800e+04 /
-PLOG / +1.0000e+01 +6.4700e+41 -8.6400e+00 +4.6300e+04 /
-PLOG / +1.0000e+02 +6.5100e+35 -6.6100e+00 +4.5400e+04 /
-C3H6OH1-3=C2H5+CH2O +2.9000e+36 -6.8800e+00 +4.7100e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +5.9600e+23 -4.8400e+00 +3.0000e+04 /
-PLOG / +1.0000e-01 +2.8800e+32 -6.8400e+00 +3.6700e+04 /
-PLOG / +1.0000e+00 +7.1000e+41 -9.1300e+00 +4.4800e+04 /
-PLOG / +1.0000e+01 +1.6300e+42 -8.8600e+00 +4.7700e+04 /
-PLOG / +1.0000e+02 +2.9000e+36 -6.8800e+00 +4.7100e+04 /
-C3H6OH1-3=C3H6+OH +6.5700e+38 -7.8500e+00 +4.8600e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +5.3900e+22 -4.8000e+00 +2.8700e+04 /
-PLOG / +1.0000e-01 +1.8100e+31 -6.7600e+00 +3.5800e+04 /
-PLOG / +1.0000e+00 +3.1600e+37 -8.1700e+00 +4.1900e+04 /
-PLOG / +1.0000e+01 +8.3000e+40 -8.7800e+00 +4.6800e+04 /
-PLOG / +1.0000e+02 +6.5700e+38 -7.8500e+00 +4.8600e+04 /
-C3H6OH1-3=I-C3H5OH+H +6.5100e+35 -6.6100e+00 +4.5400e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +2.3700e+31 -6.8200e+00 +3.3800e+04 /
-PLOG / +1.0000e-01 +1.7600e+38 -8.3300e+00 +3.9500e+04 /
-PLOG / +1.0000e+00 +9.9200e+41 -9.0500e+00 +4.3800e+04 /
-PLOG / +1.0000e+01 +6.4700e+41 -8.6400e+00 +4.6300e+04 /
-PLOG / +1.0000e+02 +6.5100e+35 -6.6100e+00 +4.5400e+04 /
-I-C3H5OH+OH=SC3H4OH+H2O +2.1000e+07 +1.7700e+00 +2.7100e+02
-I-C3H5OH+HO2=SC3H4OH+H2O2 +7.7100e-02 +4.4000e+00 +1.3547e+04
-C3H6OH1-2=H+C3H5OH +1.7800e+37 -6.9200e+00 +5.0200e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +2.4400e-15 +5.9100e+00 +1.4100e+04 /
-PLOG / +1.0000e-01 +3.9500e+09 -4.7000e-01 +2.5900e+04 /
-PLOG / +1.0000e+00 +1.3600e+28 -5.2400e+00 +3.8300e+04 /
-PLOG / +1.0000e+01 +2.5700e+37 -7.3900e+00 +4.6700e+04 /
-PLOG / +1.0000e+02 +1.7800e+37 -6.9200e+00 +5.0200e+04 /
-C3H6OH1-3=C3H6OH1-2 +4.5400e+34 -6.1800e+00 +4.2500e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +1.0000e-04 +1.0000e+00 +1.0000e+04 /
-PLOG / +1.0000e-01 +1.0100e+39 -8.3400e+00 +3.8200e+04 /
-PLOG / +1.0000e+00 +5.6700e+41 -8.8000e+00 +4.1900e+04 /
-PLOG / +1.0000e+01 +5.9600e+40 -8.2100e+00 +4.3700e+04 /
-PLOG / +1.0000e+02 +4.5400e+34 -6.1800e+00 +4.2500e+04 /
-C3H6OH1-2=H+SC3H5OH +6.4300e+30 -5.3200e+00 +4.3100e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +1.9500e-01 +1.9000e+00 +1.7000e+04 /
-PLOG / +5.2600e-03 +4.1700e-02 +2.0700e+00 +1.6800e+04 /
-PLOG / +1.0000e-01 +1.6500e+18 -2.9600e+00 +2.8000e+04 /
-PLOG / +1.0000e-01 +7.8400e+17 -2.8900e+00 +2.8000e+04 /
-PLOG / +1.0000e+00 +1.7900e+32 -6.5100e+00 +3.8400e+04 /
-PLOG / +1.0000e+00 +1.3300e+32 -6.4900e+00 +3.8500e+04 /
-PLOG / +1.0000e+01 +4.4000e+35 -7.0500e+00 +4.3100e+04 /
-PLOG / +1.0000e+01 +4.5200e+35 -7.0600e+00 +4.3300e+04 /
-PLOG / +1.0000e+02 +6.4300e+30 -5.3200e+00 +4.3100e+04 /
-PLOG / +1.0000e+02 +7.3800e+30 -5.3400e+00 +4.3300e+04 /
-C3H6OH1-1=C2H3OH+CH3 +4.5400e+34 -6.1800e+00 +4.2500e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +1.0000e-01 +1.0100e+39 -8.3400e+00 +3.8200e+04 /
-PLOG / +1.0000e+00 +5.6700e+41 -8.8000e+00 +4.1900e+04 /
-PLOG / +1.0000e+01 +5.9600e+40 -8.2100e+00 +4.3700e+04 /
-PLOG / +1.0000e+02 +4.5400e+34 -6.1800e+00 +4.2500e+04 /
-C3H6OH1-1=C2H5CHO+H +6.5100e+35 -6.6100e+00 +4.5400e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +2.3700e+31 -6.8200e+00 +3.3800e+04 /
-PLOG / +1.0000e-01 +1.7600e+38 -8.3300e+00 +3.9500e+04 /
-PLOG / +1.0000e+00 +9.9200e+41 -9.0500e+00 +4.3800e+04 /
-PLOG / +1.0000e+01 +6.4700e+41 -8.6400e+00 +4.6300e+04 /
-PLOG / +1.0000e+02 +6.5100e+35 -6.6100e+00 +4.5400e+04 /
-C3H6OH1-1=C2H5+CH2O +6.5700e+38 -7.8500e+00 +4.8600e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +5.3900e+22 -4.8000e+00 +2.8700e+04 /
-PLOG / +1.0000e-01 +1.8100e+31 -6.7600e+00 +3.5800e+04 /
-PLOG / +1.0000e+00 +3.1600e+37 -8.1700e+00 +4.1900e+04 /
-PLOG / +1.0000e+01 +8.3000e+40 -8.7800e+00 +4.6800e+04 /
-PLOG / +1.0000e+02 +6.5700e+38 -7.8500e+00 +4.8600e+04 /
-N-C3H7O=C2H5CHO+H +2.9300e+35 -7.3100e+00 +2.6400e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +1.0000e-04 +1.0000e+00 +1.0000e+04 /
-PLOG / +1.0000e-01 +3.1400e+05 +3.2000e-01 +1.3900e+04 /
-PLOG / +1.0000e+00 +1.7200e+19 -3.4100e+00 +1.8000e+04 /
-PLOG / +1.0000e+01 +1.4400e+29 -5.9200e+00 +2.2200e+04 /
-PLOG / +1.0000e+02 +2.9300e+35 -7.3100e+00 +2.6400e+04 /
-N-C3H7O=C2H5+CH2O +9.1100e+23 -3.4400e+00 +1.7700e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +1.2200e+32 -7.4500e+00 +1.7000e+04 /
-PLOG / +1.0000e-01 +1.1900e+35 -7.9500e+00 +1.8400e+04 /
-PLOG / +1.0000e+00 +2.4600e+35 -7.6900e+00 +1.9200e+04 /
-PLOG / +1.0000e+01 +5.1800e+31 -6.1800e+00 +1.9100e+04 /
-PLOG / +1.0000e+02 +9.1100e+23 -3.4400e+00 +1.7700e+04 /
-
-C3H6OH1-1+O2=C2H5CHO+HO2 +3.7800e+20 -2.4290e+00 +3.0900e+03
-PLOG / +1.0000e-03 +5.2600e+17 -1.6370e+00 +8.3800e+02 /
-PLOG / +1.0000e-02 +5.2600e+17 -1.6370e+00 +8.3800e+02 /
-PLOG / +1.0000e-01 +5.2600e+17 -1.6370e+00 +8.3800e+02 /
-PLOG / +1.0000e+00 +5.2800e+17 -1.6380e+00 +8.3900e+02 /
-PLOG / +1.0000e+01 +1.5400e+18 -1.7710e+00 +1.1200e+03 /
-PLOG / +1.0000e+02 +3.7800e+20 -2.4290e+00 +3.0900e+03 /
-C3H6OH1-3+O2=>C3H5OH+HO2 +1.5000e+12 +0.0000e+00 +5.0000e+03
-N-C3H7O+O2=C2H5CHO+HO2 +1.7500e+11 +0.0000e+00 +1.74657300e+003 !! ref. ZABARNICK, S.; HEICKLEN, J. THE REACTIONS OF ALKOXY RADICALS WITH O2. II. N-C3H7O RADICALS INT. J. CHEM. KINET. 17, 477(1985), T=247 - 361K
-!!
-!! C3H5OH adopted from NUIG 1.1 model
-CH2CCH2OH+H=C3H5OH +1.0000e+14 +0.0000e+00 +0.0000e+00
-C3H5OH+H=CH2CCH2OH+H2 +3.9000e+05 +2.5000e+00 +5.8210e+03
-C3H5OH+O2=CH2CCH2OH+HO2 +4.0000e+13 +0.0000e+00 +6.0690e+04
-C3H5OH+OH=CH2CCH2OH+H2O +5.0600e+12 +0.0000e+00 +5.9600e+03
-C3H5OH+CH3=CH2CCH2OH+CH4 +2.4000e+11 +0.0000e+00 +8.0300e+03
-CH2CCH2OH+H2O2=C3H5OH+HO2 +3.0100e+09 +0.0000e+00 +2.5830e+03
-CH2CCH2OH=C2H3CHO+H +1.1100e+11 +4.8000e-01 +3.6770e+04 !! ANALOGY WITH CURRAN 2006 ALKYL DECOMP
-
-
-!! C2H+OH=C2H2+O 1.810e+13 0.000 0.00 !! ref. unclear
-C2H3+O=C2H2+OH 1.030e+12 0.200 -427.00 !! ref. L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST. 30(2005) 985-993
-C2H2+OH=C2H+H2O 2.630e+06 2.140 17060.23 !! ref. SJK J. PHYS. CHEM A 2005, 109, 6045-6055
-C2H2+OH=HCCOH+H 2.410e+06 2.000 12712.72 !! ref. SJK J. PHYS. CHEM A 2005, 109, 6045-6055
-PLOG / +1.0000e-02 +2.8000e+05 +2.2800e+00 +1.2420e+04 /
-PLOG / +2.5000e-02 +7.4670e+05 +2.1600e+00 +1.2550e+04 /
-PLOG / +1.0000e-01 +1.7760e+06 +2.0400e+00 +1.2670e+04 /
-PLOG / +1.0000e+00 +2.4150e+06 +2.0000e+00 +1.2710e+04 /
-PLOG / +1.0000e+01 +3.2100e+06 +1.9700e+00 +1.2810e+04 /
-PLOG / +1.0000e+02 +7.3470e+06 +1.8900e+00 +1.3600e+04 /
-C2H2+OH=CH2CO+H 1.5780e+03 2.560 -844.50 !! ref. SJK J. PHYS. CHEM A 2005, 109, 6045-6055
- PLOG / 1.000000e-02 1.578000e+03 2.560000e+00 -8.445000e+02 /
- PLOG / 2.500000e-02 1.518000e+04 2.280000e+00 -2.921000e+02 /
- PLOG / 1.000000e-01 3.017000e+05 1.920000e+00 5.981000e+02 /
- PLOG / 1.000000e+00 7.528000e+06 1.550000e+00 2.106000e+03 /
- PLOG / 1.000000e+01 5.101000e+06 1.650000e+00 3.400000e+03 /
- PLOG / 1.000000e+02 1.457000e+04 2.450000e+00 4.477000e+03 /
-C2H2+OH=CH3+CO 4.7570e+05 1.680 -329.80 !! ref. SJK J. PHYS. CHEM A 2005, 109, 6045-6055
- PLOG / 1.000000e-02 4.757000e+05 1.680000e+00 -3.298000e+02 /
- PLOG / 2.500000e-02 4.372000e+06 1.400000e+00 2.265000e+02 /
- PLOG / 1.000000e-01 7.648000e+07 1.050000e+00 1.115000e+03 /
- PLOG / 1.000000e+00 1.277000e+09 7.300000e-01 2.579000e+03 /
- PLOG / 1.000000e+01 4.312000e+08 9.200000e-01 3.736000e+03 /
- PLOG / 1.000000e+02 8.250000e+05 1.770000e+00 4.697000e+03 /
-C2H2+OH=C2H2OH +6.2000e+20 -2.8000e+00 +2.8310e+03 !! ref. SJK J. PHYS. CHEM A 2005, 109, 6045-6055
-PLOG / +1.0000e-02 +2.9000e+64 -1.8570e+01 +1.0009e+04 /
-PLOG / +1.0000e-02 +2.6000e+33 -7.3600e+00 +6.3920e+03 /
-PLOG / +2.5000e-02 +4.7000e+59 -1.6870e+01 +9.0870e+03 /
-PLOG / +2.5000e-02 +4.4000e+32 -7.0200e+00 +5.9330e+03 /
-PLOG / +1.0000e-01 +1.2000e+28 -5.5600e+00 +3.7240e+03 /
-PLOG / +1.0000e-01 +6.4000e+42 -9.9600e+00 +1.1737e+04 /
-PLOG / +1.0000e+00 +1.9000e+44 -1.1380e+01 +6.2990e+03 /
-PLOG / +1.0000e+00 +3.5000e+31 -6.2000e+00 +6.6350e+03 /
-PLOG / +1.0000e+01 +1.5000e+24 -4.0600e+00 +3.2610e+03 /
-PLOG / +1.0000e+01 +4.5000e+31 -5.9200e+00 +8.7610e+03 /
-PLOG / +1.0000e+02 +6.2000e+20 -2.8000e+00 +2.8310e+03 /
-PLOG / +1.0000e+02 +1.6000e+29 -4.9100e+00 +9.7340e+03 /
-!# Reactions of CH2CO/HCCOH
-!# Lee & Bozzelli 2002
-CH2CO+H=HCCO+H2 2.802e+15 -1.71e-01 8783.200 !! A*2, WKM(SEE COMMENTS AT BEGINNING OF FILE 15 / 09 / 2011
-CH2CO+H=CH3+CO 7.800e+08 1.450 2780.00
-CH2CO+O=HCCO+OH 1.000e+13 0.000 7999.52
-CH2CO+O=T-CH2+CO2 1.750e+12 0.000 1350.38
-CH2CO+OH=>HCCO+H2O +3.9300e+04 +2.4500e+00 +4.5240e+03
-DUPLICATE
-CH2CO+OH=>HCCO+H2O +2.6000e+02 +2.7000e+00 +1.2790e+03
-DUPLICATE
-!# Reactions of C2H3
-C2H3+H=C2H4 +1.2495e+19 -1.5920e+00 +1.961089e+03 !! ref. S.J.KLIPPENSTEIN, L.B.HARDING, PHYS.CHEM.CHEM.PHYS. 1(1999) 989; BASIS FOR THE CHEMICALLY ACTIVATED PATHWAY
-PLOG / +1.0000e-03 +1.1935e+26 -5.0210e+00 +3.089757e+03 /
-PLOG / +1.0000e-02 +1.0535e+27 -5.0000e+00 +3.073364e+03 /
-PLOG / +1.0000e-01 +2.1070e+28 -5.0850e+00 +3.485772e+03 /
-PLOG / +1.0000e+00 +8.8200e+29 -5.2360e+00 +5.080164e+03 /
-PLOG / +1.0000e+01 +3.6239e+22 -2.7910e+00 +2.637005e+03 /
-PLOG / +1.0000e+02 +1.2495e+19 -1.5920e+00 +1.961089e+03 /
-C2H3+H=C2H2+H2 3.000e+13 0.000 0.00 !! A/1.5, ABS, ref. MONKS PS NESBITT FL PAYNE WA SCANLON M STIEF LJ SHALLCROSS DE JPC 99
-C2H3+O=CH2CHO 1.030e+13 0.210 -427.82 !! L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST. 30(2005) 985-993
-C2H3+OH=C2H2+H2O 5.000e+12 0.000 0.00
-C2H3+O2=C2H3OO +3.4100e+39 -8.0400e+00 +1.4360e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +1.5500e+24 -5.4500e+00 +9.6620e+03 /
-PLOG / +1.0000e-02 +1.7800e-09 +4.1500e+00 -4.7070e+03 /
-PLOG / +1.0000e-01 +3.4800e+56 -1.5010e+01 +1.9160e+04 /
-PLOG / +1.0000e-01 +2.3600e+22 -4.5200e+00 +2.8390e+03 /
-PLOG / +3.1600e-01 +1.2500e+64 -1.6970e+01 +2.1290e+04 /
-PLOG / +3.1600e-01 +2.0000e+26 -5.4300e+00 +2.7250e+03 /
-PLOG / +1.0000e+00 +3.3400e+61 -1.5790e+01 +2.0150e+04 /
-PLOG / +1.0000e+00 +6.1300e+28 -5.8900e+00 +3.1540e+03 /
-PLOG / +3.1600e+00 +7.3400e+53 -1.3110e+01 +1.7300e+04 /
-PLOG / +3.1600e+00 +2.1400e+29 -5.8000e+00 +3.5200e+03 /
-PLOG / +1.0000e+01 +4.1600e+48 -1.1210e+01 +1.6000e+04 /
-PLOG / +1.0000e+01 +3.4800e+28 -5.3700e+00 +3.6360e+03 /
-PLOG / +3.1600e+01 +2.3300e+43 -9.3800e+00 +1.4810e+04 /
-PLOG / +3.1600e+01 +3.3200e+27 -4.9500e+00 +3.6100e+03 /
-PLOG / +1.0000e+02 +3.4100e+39 -8.0400e+00 +1.4360e+04 /
-PLOG / +1.0000e+02 +1.0300e+27 -4.7200e+00 +3.6800e+03 /
-C2H3+O2=CHCHO+OH +1.6500e+30 -5.3500e+00 +1.8430e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +3.9100e+11 -1.1000e-01 +2.1310e+03 /
-PLOG / +1.0000e-02 +9.9100e+11 -6.6000e-01 -6.0000e-01 /
-PLOG / +1.0000e-01 +1.1300e+09 +5.5000e-01 +4.6000e+01 /
-PLOG / +1.0000e-01 +6.9400e+14 -1.1600e+00 +4.5420e+03 /
-PLOG / +3.1600e-01 +8.4600e+08 +5.6000e-01 +7.0000e-01 /
-PLOG / +3.1600e-01 +2.7900e+13 -7.2000e-01 +3.4790e+03 /
-PLOG / +1.0000e+00 +2.7500e+14 -1.8300e+00 +4.6000e+00 /
-PLOG / +1.0000e+00 +4.9900e+11 -1.4000e-01 +1.9950e+03 /
-PLOG / +3.1600e+00 +2.5800e+20 -2.8400e+00 +7.5300e+03 /
-PLOG / +3.1600e+00 +2.3500e+10 +2.3000e-01 +1.5730e+03 /
-PLOG / +1.0000e+01 +9.1800e+14 -2.2600e+00 -4.0000e-01 /
-PLOG / +1.0000e+01 +1.7000e+14 -8.2000e-01 +4.4500e+03 /
-PLOG / +3.1600e+01 +6.1100e+25 -4.2100e+00 +1.3050e+04 /
-PLOG / +3.1600e+01 +1.4200e+11 +5.0000e-02 +3.7740e+03 /
-PLOG / +1.0000e+02 +1.6500e+30 -5.3500e+00 +1.8430e+04 /
-PLOG / +1.0000e+02 +3.1700e+11 -2.0000e-02 +5.3380e+03 /
-C2H3+O2=CH2CHO+O +9.2700e+25 -3.8000e+00 +1.3910e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +7.1600e+20 -2.6700e+00 +6.7420e+03 /
-PLOG / +1.0000e-02 +1.2400e+10 +6.2000e-01 -2.7760e+02 /
-PLOG / +1.0000e-01 +7.0200e+20 -2.6700e+00 +6.7130e+03 /
-PLOG / +1.0000e-01 +1.2900e+10 +6.2000e-01 -2.4770e+02 /
-PLOG / +3.1600e-01 +8.9700e+20 -2.7000e+00 +6.7240e+03 /
-PLOG / +3.1600e-01 +1.5100e+10 +6.0000e-01 -1.6250e+02 /
-PLOG / +1.0000e+00 +6.4500e+20 -2.6500e+00 +6.4890e+03 /
-PLOG / +1.0000e+00 +1.8400e+10 +5.8000e-01 +3.8400e+01 /
-PLOG / +3.1600e+00 +4.0900e+20 -2.5300e+00 +6.4060e+03 /
-PLOG / +3.1600e+00 +8.8600e+09 +6.7000e-01 +2.4800e+02 /
-PLOG / +1.0000e+01 +1.6000e+23 -3.2200e+00 +8.6970e+03 /
-PLOG / +1.0000e+01 +6.6700e+09 +7.2000e-01 +7.7810e+02 /
-PLOG / +3.1600e+01 +2.8500e+25 -3.7700e+00 +1.1530e+04 /
-PLOG / +3.1600e+01 +1.4300e+09 +9.2000e-01 +1.2190e+03 /
-PLOG / +1.0000e+02 +9.2700e+25 -3.8000e+00 +1.3910e+04 /
-PLOG / +1.0000e+02 +7.1400e+07 +1.2800e+00 +1.4010e+03 /
-C2H3+O2=C2H2+HO2 +1.0600e+17 -1.4500e+00 +1.2230e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +1.0800e+07 +1.2800e+00 +3.3220e+03 /
-PLOG / +1.0000e-02 +4.7600e+01 +2.7500e+00 -7.9640e+02 /
-PLOG / +1.0000e-01 +7.7500e+06 +1.3300e+00 +3.2160e+03 /
-PLOG / +1.0000e-01 +5.1600e+01 +2.7300e+00 -7.6830e+02 /
-PLOG / +3.1600e-01 +1.2100e+07 +1.2700e+00 +3.3110e+03 /
-PLOG / +3.1600e-01 +5.5500e+01 +2.7300e+00 -6.5850e+02 /
-PLOG / +1.0000e+00 +2.1500e+07 +1.1900e+00 +3.3670e+03 /
-PLOG / +1.0000e+00 +4.6000e+01 +2.7600e+00 -4.9280e+02 /
-PLOG / +3.1600e+00 +1.1300e+08 +1.0000e+00 +3.6950e+03 /
-PLOG / +3.1600e+00 +3.7500e+00 +3.0700e+00 -6.0100e+02 /
-PLOG / +1.0000e+01 +1.3100e+11 +1.2000e-01 +5.8720e+03 /
-PLOG / +1.0000e+01 +5.4800e+00 +3.0700e+00 +8.5700e+01 /
-PLOG / +3.1600e+01 +1.1900e+09 +8.2000e-01 +5.6170e+03 /
-PLOG / +3.1600e+01 +4.4700e+08 +0.0000e+00 +9.5500e+02 /
-PLOG / +1.0000e+02 +1.0600e+17 -1.4500e+00 +1.2230e+04 /
-PLOG / +1.0000e+02 +2.0200e+01 +2.9400e+00 +1.8470e+03 /
-C2H3+O2=CHOCHO+H +3.2800e+31 -5.7600e+00 +1.6250e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +4.7900e+14 -1.0300e+00 +9.1200e+02 /
-PLOG / +1.0000e-02 +2.8000e-04 +4.0400e+00 -7.0190e+03 /
-PLOG / +1.0000e-01 +5.0300e+14 -1.0400e+00 +9.2250e+02 /
-PLOG / +1.0000e-01 +3.4500e-04 +4.0100e+00 -6.9780e+03 /
-PLOG / +3.1600e-01 +6.4300e+14 -1.0700e+00 +9.8290e+02 /
-PLOG / +3.1600e-01 +9.7300e-04 +3.8900e+00 -6.7680e+03 /
-PLOG / +1.0000e+00 +3.7300e+15 -1.2900e+00 +1.4410e+03 /
-PLOG / +1.0000e+00 +4.9800e-01 +3.1500e+00 -5.4960e+03 /
-PLOG / +3.1600e+00 +2.4400e+18 -2.1300e+00 +3.2340e+03 /
-PLOG / +3.1600e+00 +1.3400e+05 +1.6700e+00 -2.9310e+03 /
-PLOG / +1.0000e+01 +1.3000e+15 -1.0900e+00 +2.3930e+03 /
-PLOG / +1.0000e+01 +4.5000e+15 -3.0800e+00 -4.8360e+03 /
-PLOG / +3.1600e+01 +3.5700e+33 -6.5000e+00 +1.4910e+04 /
-PLOG / +3.1600e+01 +3.8400e+10 +2.2000e-01 +9.4130e+02 /
-PLOG / +1.0000e+02 +3.2800e+31 -5.7600e+00 +1.6250e+04 /
-PLOG / +1.0000e+02 +2.7500e+08 +8.3000e-01 +8.5760e+02 /
-C2H3+O2=CH2CO+OH +1.6600e+10 +3.6000e-01 +1.2010e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +8.6600e+02 +2.4100e+00 +6.0610e+03 /
-PLOG / +1.0000e-02 +1.8200e-01 +3.1200e+00 +1.3310e+03 /
-PLOG / +1.0000e-01 +8.9100e+02 +2.4100e+00 +6.0780e+03 /
-PLOG / +1.0000e-01 +2.0700e-01 +3.1100e+00 +1.3830e+03 /
-PLOG / +3.1600e-01 +9.4300e+02 +2.4000e+00 +6.1120e+03 /
-PLOG / +3.1600e-01 +2.7100e-01 +3.0800e+00 +1.4960e+03 /
-PLOG / +1.0000e+00 +1.0600e+03 +2.3900e+00 +6.1800e+03 /
-PLOG / +1.0000e+00 +5.2600e-01 +3.0100e+00 +1.7770e+03 /
-PLOG / +3.1600e+00 +1.0900e+03 +2.3800e+00 +6.1790e+03 /
-PLOG / +3.1600e+00 +1.3700e+00 +2.9000e+00 +2.2250e+03 /
-PLOG / +1.0000e+01 +1.3900e+03 +2.3600e+00 +6.0740e+03 /
-PLOG / +1.0000e+01 +4.1900e-01 +2.9300e+00 +2.0520e+03 /
-PLOG / +3.1600e+01 +2.4900e+06 +1.4200e+00 +8.4800e+03 /
-PLOG / +3.1600e+01 +1.1900e-04 +4.2100e+00 +2.0430e+03 /
-PLOG / +1.0000e+02 +1.6600e+10 +3.6000e-01 +1.2010e+04 /
-PLOG / +1.0000e+02 +1.3000e-03 +3.9700e+00 +3.4140e+03 /
-C2H3+O2=CH2O+HCO +3.0300e+33 -6.2800e+00 +1.6000e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +2.7700e+36 -7.6000e+00 +1.2640e+04 /
-PLOG / +1.0000e-02 +5.0400e+15 -1.2800e+00 +5.1530e+02 /
-PLOG / +1.0000e-01 +2.7000e+36 -7.6000e+00 +1.2610e+04 /
-PLOG / +1.0000e-01 +5.1000e+15 -1.2800e+00 +5.1300e+02 /
-PLOG / +3.1600e-01 +2.1700e+36 -7.5700e+00 +1.2490e+04 /
-PLOG / +3.1600e-01 +5.3400e+15 -1.2900e+00 +5.2060e+02 /
-PLOG / +1.0000e+00 +3.0300e+35 -7.3200e+00 +1.1820e+04 /
-PLOG / +1.0000e+00 +6.7600e+15 -1.3100e+00 +6.4570e+02 /
-PLOG / +3.1600e+00 +1.5900e+36 -7.4700e+00 +1.2460e+04 /
-PLOG / +3.1600e+00 +1.0500e+16 -1.3600e+00 +1.0660e+03 /
-PLOG / +1.0000e+01 +5.7600e+35 -7.2000e+00 +1.3430e+04 /
-PLOG / +1.0000e+01 +2.8400e+15 -1.1800e+00 +1.4290e+03 /
-PLOG / +3.1600e+01 +3.5400e+20 -2.5700e+00 +5.5780e+03 /
-PLOG / +3.1600e+01 +1.1400e+69 -1.9230e+01 +1.4760e+04 /
-PLOG / +1.0000e+02 +3.0300e+33 -6.2800e+00 +1.6000e+04 /
-PLOG / +1.0000e+02 +4.6800e+10 +1.9000e-01 +8.3060e+02 /
-C2H3+O2=>CH2O+H+CO +7.0700e+33 -6.2800e+00 +1.6000e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +6.4700e+36 -7.6000e+00 +1.2640e+04 /
-PLOG / +1.0000e-02 +1.1800e+16 -1.2800e+00 +5.1530e+02 /
-PLOG / +1.0000e-01 +6.2900e+36 -7.6000e+00 +1.2610e+04 /
-PLOG / +1.0000e-01 +1.1900e+16 -1.2800e+00 +5.1300e+02 /
-PLOG / +3.1600e-01 +5.0600e+36 -7.5700e+00 +1.2490e+04 /
-PLOG / +3.1600e-01 +1.2600e+16 -1.2900e+00 +5.2060e+02 /
-PLOG / +1.0000e+00 +7.0700e+35 -7.3200e+00 +1.1820e+04 /
-PLOG / +1.0000e+00 +1.5800e+16 -1.3100e+00 +6.4570e+02 /
-PLOG / +3.1600e+00 +3.7200e+36 -7.4700e+00 +1.2460e+04 /
-PLOG / +3.1600e+00 +2.4400e+16 -1.3600e+00 +1.0660e+03 /
-PLOG / +1.0000e+01 +1.3400e+36 -7.2000e+00 +1.3430e+04 /
-PLOG / +1.0000e+01 +6.6400e+15 -1.1800e+00 +1.4290e+03 /
-PLOG / +3.1600e+01 +8.2600e+20 -2.5700e+00 +5.5780e+03 /
-PLOG / +3.1600e+01 +2.6600e+69 -1.9230e+01 +1.4760e+04 /
-PLOG / +1.0000e+02 +7.0700e+33 -6.2800e+00 +1.6000e+04 /
-PLOG / +1.0000e+02 +1.0900e+11 +1.9000e-01 +8.3060e+02 /
-C2H3+O2=CO+CH3O +5.7900e+32 -6.4500e+00 +1.6810e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +8.1900e+18 -2.6600e+00 +3.2010e+03 /
-PLOG / +1.0000e-02 +1.2900e+09 +1.8000e-01 -1.7170e+03 /
-PLOG / +1.0000e-01 +4.0600e+14 -1.3200e+00 +8.8580e+02 /
-PLOG / +1.0000e-01 +5.9900e+11 -2.9300e+00 -9.5640e+03 /
-!!PLOG / +3.1600e-01 +4.3400e+14 -1.3300e+00 +9.0060e+02 /
-!!PLOG / +3.1600e-01 +2.9100e+11 -2.9300e+00 -1.0120e+04 / !! bad activation energy
-PLOG / +1.0000e+00 +1.0300e+11 -3.3000e-01 -7.4780e+02 /
-PLOG / +1.0000e+00 +5.7700e+21 -3.5400e+00 +4.7720e+03 /
-PLOG / +3.1600e+00 +1.8900e+12 -3.0000e+00 -8.9950e+03 /
-PLOG / +3.1600e+00 +4.9900e+15 -1.6200e+00 +1.8490e+03 /
-PLOG / +1.0000e+01 +1.9300e+24 -5.6300e+00 +1.8000e+00 /
-PLOG / +1.0000e+01 +9.3300e+16 -1.9600e+00 +3.3240e+03 /
-PLOG / +3.1600e+01 +1.1000e+18 -2.2200e+00 +5.1780e+03 /
-PLOG / +3.1600e+01 +1.0200e+72 -2.0690e+01 +1.5860e+04 /
-PLOG / +1.0000e+02 +5.7900e+32 -6.4500e+00 +1.6810e+04 /
-PLOG / +1.0000e+02 +1.1000e+09 +3.1000e-01 +1.0240e+03 /
-C2H3+O2=CO2+CH3 +1.2100e+32 -6.3200e+00 +1.6190e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +2.3700e+35 -7.7600e+00 +1.2630e+04 /
-PLOG / +1.0000e-02 +6.2700e+13 -1.1600e+00 +4.0630e+02 /
-PLOG / +1.0000e-01 +1.7300e+35 -7.7200e+00 +1.2520e+04 /
-PLOG / +1.0000e-01 +6.2400e+13 -1.1600e+00 +4.0140e+02 /
-PLOG / +3.1600e-01 +4.4700e+34 -7.5500e+00 +1.2140e+04 /
-PLOG / +3.1600e-01 +6.1200e+13 -1.1600e+00 +3.9700e+02 /
-PLOG / +1.0000e+00 +7.2500e+31 -6.7000e+00 +1.0440e+04 /
-PLOG / +1.0000e+00 +5.3200e+13 -1.1400e+00 +4.4670e+02 /
-PLOG / +3.1600e+00 +3.6300e+35 -7.7500e+00 +1.2830e+04 /
-PLOG / +3.1600e+00 +1.4500e+14 -1.2600e+00 +9.8770e+02 /
-PLOG / +1.0000e+01 +2.0900e+35 -7.5300e+00 +1.4050e+04 /
-PLOG / +1.0000e+01 +5.0200e+13 -1.1100e+00 +1.4090e+03 /
-PLOG / +3.1600e+01 +3.8400e+18 -2.4400e+00 +5.4080e+03 /
-PLOG / +3.1600e+01 +1.4000e+70 -2.0110e+01 +1.5430e+04 /
-PLOG / +1.0000e+02 +1.2100e+32 -6.3200e+00 +1.6190e+04 /
-PLOG / +1.0000e+02 +9.2100e+08 +2.5000e-01 +8.5530e+02 /
-C2H3OO=CHCHO+OH +9.540e+195 -5.2270e+01 +1.6350e+05 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +3.6400e+49 -1.2130e+01 +6.7420e+04 /
-PLOG / +1.0000e-02 +1.1700e+56 -1.4810e+01 +6.0700e+04 /
-PLOG / +1.0000e-01 +1.4400e+36 -9.9200e+00 +4.1220e+04 /
-PLOG / +1.0000e-01 +2.3200e+40 -9.3900e+00 +5.0420e+04 /
-PLOG / +3.1600e-01 +4.1800e+40 -1.0530e+01 +4.3670e+04 /
-PLOG / +3.1600e-01 +1.6100e+43 -9.9900e+00 +5.0290e+04 /
-PLOG / +1.0000e+00 +3.7900e+46 -1.0720e+01 +5.1900e+04 /
-PLOG / +1.0000e+00 +2.330e+124 -3.6770e+01 +7.0100e+04 /
-PLOG / +3.1600e+00 +1.6000e+49 -1.1240e+01 +5.4150e+04 /
-PLOG / +3.1600e+00 +1.880e+103 -2.9490e+01 +6.5410e+04 /
-PLOG / +1.0000e+01 +2.3800e+51 -1.1640e+01 +5.6980e+04 /
-PLOG / +1.0000e+01 +5.9600e+86 -2.3810e+01 +6.2170e+04 /
-PLOG / +3.1600e+01 +2.0000e+54 -1.2220e+01 +6.1840e+04 /
-PLOG / +3.1600e+01 +1.5100e+57 -1.3940e+01 +5.5390e+04 /
-PLOG / +1.0000e+02 +9.540e+195 -5.2270e+01 +1.6350e+05 /
-PLOG / +1.0000e+02 +1.7900e+34 -6.4000e+00 +5.0000e+04 /
-C2H3OO=CH2CHO+O +4.3000e+48 -1.0310e+01 +5.6090e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +2.700e+180 -4.8190e+01 +1.6930e+05 /
-PLOG / +1.0000e-02 +1.4700e+30 -6.6400e+00 +4.1110e+04 /
-PLOG / +1.0000e-01 +9.6500e-12 +5.9600e+00 +2.2890e+04 /
-PLOG / +1.0000e-01 +3.9000e+38 -8.6900e+00 +4.2770e+04 /
-PLOG / +3.1600e-01 +4.5700e+47 -1.1210e+01 +4.7050e+04 /
-PLOG / +3.1600e-01 +3.9500e+22 -3.7100e+00 +3.6270e+04 /
-PLOG / +1.0000e+00 +7.6200e+81 -2.1280e+01 +6.5080e+04 /
-PLOG / +1.0000e+00 +2.3900e+33 -6.6200e+00 +4.1280e+04 /
-PLOG / +3.1600e+00 +1.8600e+68 -1.6830e+01 +6.0680e+04 /
-PLOG / +3.1600e+00 +6.3700e+31 -5.9600e+00 +4.1260e+04 /
-PLOG / +1.0000e+01 +2.0200e+55 -1.2690e+01 +5.5840e+04 /
-PLOG / +1.0000e+01 +2.1300e+29 -5.1000e+00 +4.0710e+04 /
-PLOG / +3.1600e+01 +1.1100e+53 -1.1790e+01 +5.6690e+04 /
-PLOG / +3.1600e+01 +4.6600e+27 -4.5000e+00 +4.0530e+04 /
-PLOG / +1.0000e+02 +4.3000e+48 -1.0310e+01 +5.6090e+04 /
-PLOG / +1.0000e+02 +5.9900e+25 -3.8500e+00 +4.0120e+04 /
-C2H3OO=CHOCHO+H +1.3000e+32 -5.9200e+00 +4.0660e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +6.4100e+80 -2.2200e+01 +5.1750e+04 /
-PLOG / +1.0000e-02 +1.1900e+28 -6.0100e+00 +2.8740e+04 /
-PLOG / +1.0000e-01 +3.3100e+65 -1.7010e+01 +4.8090e+04 /
-PLOG / +1.0000e-01 +1.4000e+25 -4.8000e+00 +2.8940e+04 /
-PLOG / +3.1600e-01 +5.9800e+51 -1.2620e+01 +4.3000e+04 /
-PLOG / +3.1600e-01 +2.9100e+20 -3.2900e+00 +2.7550e+04 /
-PLOG / +1.0000e+00 +1.4800e+44 -1.0120e+01 +4.0790e+04 /
-PLOG / +1.0000e+00 +1.5800e+19 -2.8200e+00 +2.7620e+04 /
-PLOG / +3.1600e+00 +1.2600e+59 -1.4330e+01 +5.1390e+04 /
-PLOG / +3.1600e+00 +1.9300e+22 -3.5400e+00 +2.9980e+04 /
-PLOG / +1.0000e+01 +4.9300e+26 -4.6700e+00 +3.4320e+04 /
-PLOG / +1.0000e+01 +7.5100e+29 -5.7500e+00 +3.4490e+04 /
-PLOG / +3.1600e+01 +2.0600e+33 -6.3800e+00 +3.9520e+04 /
-PLOG / +3.1600e+01 +7.1400e+61 -1.6160e+01 +4.3280e+04 /
-PLOG / +1.0000e+02 +1.3000e+32 -5.9200e+00 +4.0660e+04 /
-PLOG / +1.0000e+02 +1.1400e+19 -2.5600e+00 +2.9670e+04 /
-C2H3OO=CH2CO+OH +9.0800e+35 -7.2100e+00 +5.7550e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +1.1500e+47 -1.2280e+01 +7.5330e+04 /
-PLOG / +1.0000e-02 +2.3100e+02 -7.3000e-01 +2.5710e+04 /
-PLOG / +1.0000e-01 +8.4300e+09 -2.0600e+00 +3.3720e+04 /
-PLOG / +1.0000e-01 +1.8300e-23 +7.8400e+00 +2.0190e+04 /
-PLOG / +3.1600e-01 +6.0600e+04 +1.7000e-01 +3.4220e+04 /
-PLOG / +3.1600e-01 +3.8200e+63 -2.0440e+01 +4.3420e+04 /
-PLOG / +1.0000e+00 +1.5100e+19 -3.6100e+00 +4.3060e+04 /
-PLOG / +1.0000e+00 +3.1800e+27 -7.7600e+00 +3.7230e+04 /
-PLOG / +3.1600e+00 +2.1300e+33 -7.3900e+00 +5.1610e+04 /
-PLOG / +3.1600e+00 +2.3200e-05 +3.4700e+00 +3.1560e+04 /
-PLOG / +1.0000e+01 +4.4400e+36 -7.9900e+00 +5.4680e+04 /
-PLOG / +1.0000e+01 +1.0600e-01 +2.6400e+00 +3.4160e+04 /
-PLOG / +3.1600e+01 +1.1900e+37 -7.8000e+00 +5.6460e+04 /
-PLOG / +3.1600e+01 +5.6200e+02 +1.7000e+00 +3.6450e+04 /
-PLOG / +1.0000e+02 +9.0800e+35 -7.2100e+00 +5.7550e+04 /
-PLOG / +1.0000e+02 +1.1100e+07 +5.2000e-01 +3.8670e+04 /
-C2H3OO=CH2O+HCO +5.7000e+29 -5.1900e+00 +3.6800e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +1.660e+174 -5.5520e+01 +6.0320e+04 /
-PLOG / +1.0000e-02 +2.2700e+35 -7.9700e+00 +3.1280e+04 /
-PLOG / +1.0000e-01 +9.0300e+66 -1.7250e+01 +4.8120e+04 /
-PLOG / +1.0000e-01 +2.0800e+26 -4.9600e+00 +2.8780e+04 /
-PLOG / +3.1600e-01 +1.8200e+43 -9.8700e+00 +3.7960e+04 /
-PLOG / +3.1600e-01 +1.4500e+20 -3.0800e+00 +2.6630e+04 /
-PLOG / +1.0000e+00 +8.6400e+33 -6.8800e+00 +3.4370e+04 /
-PLOG / +1.0000e+00 +1.060e+130 -3.9380e+01 +5.4700e+04 /
-PLOG / +3.1600e+00 +7.290e+171 -4.3530e+01 +1.9190e+05 /
-PLOG / +3.1600e+00 +2.3500e+34 -6.8700e+00 +3.5700e+04 /
-PLOG / +1.0000e+01 +1.0300e+32 -6.0600e+00 +3.5500e+04 /
-PLOG / +1.0000e+01 +2.180e+175 -5.3780e+01 +6.8500e+04 /
-PLOG / +3.1600e+01 +1.8500e+34 -6.5700e+00 +3.8510e+04 /
-PLOG / +3.1600e+01 +1.070e+185 -5.4220e+01 +8.8990e+04 /
-PLOG / +1.0000e+02 +5.7000e+29 -5.1900e+00 +3.6800e+04 /
-PLOG / +1.0000e+02 +4.6800e+02 +1.8100e+00 +1.8100e+04 /
-C2H3OO=>CH2O+H+CO +1.3300e+30 -5.1900e+00 +3.6800e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +3.88000000e+174 -5.5520e+01 +6.0320e+04 /
-PLOG / +1.0000e-02 +5.2900e+35 -7.9700e+00 +3.1280e+04 /
-PLOG / +1.0000e-01 +2.1100e+67 -1.7250e+01 +4.8120e+04 /
-PLOG / +1.0000e-01 +4.8500e+26 -4.9600e+00 +2.8780e+04 /
-PLOG / +3.1600e-01 +4.2600e+43 -9.8700e+00 +3.7960e+04 /
-PLOG / +3.1600e-01 +3.3700e+20 -3.0800e+00 +2.6630e+04 /
-PLOG / +1.0000e+00 +2.0200e+34 -6.8800e+00 +3.4370e+04 /
-PLOG / +1.0000e+00 +2.460e+130 -3.9380e+01 +5.4700e+04 /
-PLOG / +3.1600e+00 +1.700e+172 -4.3530e+01 +1.9190e+05 /
-PLOG / +3.1600e+00 +5.4900e+34 -6.8700e+00 +3.5700e+04 /
-PLOG / +1.0000e+01 +2.4000e+32 -6.0600e+00 +3.5500e+04 /
-PLOG / +1.0000e+01 +5.090e+175 -5.3780e+01 +6.8500e+04 /
-PLOG / +3.1600e+01 +4.3200e+34 -6.5700e+00 +3.8510e+04 /
-PLOG / +3.1600e+01 +2.490e+185 -5.4220e+01 +8.8990e+04 /
-PLOG / +1.0000e+02 +1.3300e+30 -5.1900e+00 +3.6800e+04 /
-PLOG / +1.0000e+02 +1.0900e+03 +1.8100e+00 +1.8100e+04 /
-C2H3OO=CO+CH3O 1.60e+04 1.676 22805.65 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / 1.00e-02 5.20e+33 -7.920 31320 /
-PLOG / 1.00e-02 2.31e+129 -41.860 45850 /
-PLOG / 1.00e-01 1.26e+98 -27.090 64060 /
-PLOG / 1.00e-01 2.42e+28 -5.990 30540 /
-PLOG / 3.16e-01 1.80e+33 -7.270 33760 /
-PLOG / 3.16e-01 8.69e-50 16.630 -3900 / !! negative activation energy
-PLOG / 1.00e+00 3.83e+33 -7.200 35100 /
-PLOG / 1.00e+00 1.19e-39 13.610 -1317 /
-PLOG / 3.16e+00 1.28e+79 -19.610 74870 /
-PLOG / 3.16e+00 8.80e+86 -23.080 61010 /
-PLOG / 1.00e+01 4.07e+32 -6.620 37210 /
-PLOG / 1.00e+01 1.27e+03 1.440 18660 /
-PLOG / 3.16e+01 6.86e+44 -10.040 47030 /
-PLOG / 3.16e+01 1.97e+17 -2.230 28590 /
-PLOG / 1.00e+02 8.18e-07 4.747 19712 / ! fit btw. 500 and 2000 K with MAE of 76%, 40%
-PLOG / 1.00e+02 1.60e+04 1.676 22806 /
-
-CH2CO+OH=>CH3+CO2 +9.5900e+21 -2.6600e+00 +1.6670e+04
-!!PLOG / +1.0000e-04 +1.1700e+12 -1.1000e-01 +3.6700e+01 /
-!!PLOG / +1.0000e-04 +3.6100e-15 -1.5540e+01 -9.0580e+04 / !! bad activation energy
-!!PLOG / +1.0000e-03 +1.1700e+12 -1.1000e-01 +3.6400e+01 /
-!!PLOG / +1.0000e-03 +2.8100e-07 -8.0000e-01 -2.6580e+04 / !! bad activation energy
-!!PLOG / +1.0000e-02 +1.5400e+12 -1.5000e-01 +1.3340e+02 /
-!!PLOG / +1.0000e-02 +1.3400e-08 -6.2000e-01 -2.7880e+04 / !! bad activation energy
-PLOG / +1.0000e+00 +2.7000e+25 -3.9500e+00 +9.9880e+03 /
-PLOG / +1.0000e+00 +3.0600e+08 +9.1000e-01 +3.7480e+02 /
-PLOG / +1.0000e+01 +4.6400e+23 -3.2600e+00 +1.2900e+04 /
-PLOG / +1.0000e+01 +3.9200e+05 +1.6800e+00 +4.3160e+02 /
-PLOG / +2.0000e+01 +4.5800e+22 -2.9300e+00 +1.3610e+04 /
-PLOG / +2.0000e+01 +4.2200e+04 +1.9300e+00 +3.4850e+02 /
-PLOG / +5.0000e+01 +1.7000e+22 -2.7600e+00 +1.5250e+04 /
-PLOG / +5.0000e+01 +9.9000e+02 +2.3800e+00 +1.9640e+02 /
-PLOG / +1.0000e+02 +9.5900e+21 -2.6600e+00 +1.6670e+04 /
-PLOG / +1.0000e+02 +2.6700e+01 +2.8300e+00 +3.0000e+00 /
-CH2CO+OH=>CH2COOH +6.9700e+33 -6.1900e+00 +1.5970e+04
-!!PLOG / +1.0000e-04 +4.3200e-12 -4.3100e+00 -5.2150e+04 / !! bad activation energy
-!!PLOG / +1.0000e-04 +1.5500e+39 -1.0420e+01 +1.5460e+04 /
-PLOG / +1.0000e-03 +2.1700e+30 -7.4600e+00 +6.3250e+03 /
-PLOG / +1.0000e-03 +1.1000e+26 -6.5200e+00 +2.2530e+03 /
-PLOG / +1.0000e-02 +3.6000e+40 -9.9000e+00 +9.6110e+03 /
-PLOG / +1.0000e-02 +3.6900e+33 -8.1700e+00 +3.4500e+03 /
-PLOG / +1.0000e+00 +7.9900e+39 -8.6100e+00 +1.2690e+04 /
-PLOG / +1.0000e+00 +7.0100e+27 -5.5000e+00 +3.3500e+03 /
-PLOG / +1.0000e+01 +4.4000e+37 -7.5700e+00 +1.4670e+04 /
-PLOG / +1.0000e+01 +1.3400e+22 -3.4800e+00 +2.3250e+03 /
-PLOG / +2.0000e+01 +4.5400e+36 -7.1900e+00 +1.5140e+04 /
-PLOG / +2.0000e+01 +3.6300e+20 -2.9400e+00 +2.0110e+03 /
-PLOG / +5.0000e+01 +1.6400e+35 -6.6600e+00 +1.5720e+04 /
-PLOG / +5.0000e+01 +6.5100e+18 -2.3400e+00 +1.6570e+03 /
-PLOG / +1.0000e+02 +6.9700e+33 -6.1900e+00 +1.5970e+04 /
-PLOG / +1.0000e+02 +2.2000e+17 -1.8500e+00 +1.3310e+03 /
-CH2COOH=>CH3+CO2 +2.3700e+30 -5.2000e+00 +4.7150e+04
-!!PLOG / +1.0000e+00 +2.3200e-03 +3.8600e+00 +2.1910e+04 /
-!!PLOG / +1.0000e+00 +2.2190e-31 -1.2400e+00 -3.6360e+04 / !! bad activation energy
-PLOG / +1.0000e+01 +1.4700e-65 +2.0370e+01 -9.8360e+03 /
-PLOG / +1.0000e+01 +4.2000e+23 -3.4900e+00 +3.9350e+04 /
-PLOG / +2.0000e+01 +1.4700e+33 -6.1000e+00 +4.7410e+04 /
-PLOG / +2.0000e+01 +5.2200e+15 -1.5700e+00 +3.2890e+04 /
-PLOG / +5.0000e+01 +1.3600e+32 -5.7400e+00 +4.7740e+04 /
-PLOG / +5.0000e+01 +2.7700e+14 -1.1300e+00 +3.2620e+04 /
-PLOG / +1.0000e+02 +2.3700e+30 -5.2000e+00 +4.7150e+04 /
-PLOG / +1.0000e+02 +6.7800e+13 -9.3000e-01 +3.2480e+04 /
-CH2COOH=>CH2CO+OH +1.7700e+40 -7.5700e+00 +6.3170e+04
-PLOG / +1.0000e-04 +1.4100e-04 -5.9500e+00 -2.9140e+03 /
-PLOG / +1.0000e-04 +7.4700e+46 -1.2080e+01 +6.4910e+04 /
-PLOG / +1.0000e-03 +1.0200e+37 -8.8400e+00 +5.4820e+04 /
-PLOG / +1.0000e-03 +1.6200e+30 -7.2500e+00 +5.0040e+04 /
-PLOG / +1.0000e-02 +1.3200e+53 -1.3120e+01 +6.0790e+04 /
-PLOG / +1.0000e-02 +5.9600e+35 -8.0500e+00 +5.1360e+04 /
-PLOG / +1.0000e+00 +2.8900e+51 -1.1470e+01 +6.3640e+04 /
-PLOG / +1.0000e+00 +2.6500e+31 -5.8400e+00 +5.1560e+04 /
-PLOG / +1.0000e+01 +6.2000e+45 -9.4300e+00 +6.3540e+04 /
-PLOG / +1.0000e+01 +6.5300e+28 -4.8900e+00 +5.1200e+04 /
-PLOG / +2.0000e+01 +2.0800e+44 -8.9200e+00 +6.3590e+04 /
-PLOG / +2.0000e+01 +4.7100e+27 -4.4900e+00 +5.0980e+04 /
-PLOG / +5.0000e+01 +1.3600e+42 -8.1800e+00 +6.3470e+04 /
-PLOG / +5.0000e+01 +1.3400e+26 -3.9500e+00 +5.0680e+04 /
-PLOG / +1.0000e+02 +1.7700e+40 -7.5700e+00 +6.3170e+04 /
-PLOG / +1.0000e+02 +1.2500e+25 -3.6000e+00 +5.0460e+04 /
-
-!# Reactions of CH2CHO
-CH2CHO=H+CH2CO +1.1800e+36 -6.4800e+00 +5.5171e+04 !! ref. J.P. SENOSIAIN, ET AL. J. PHYS. CHEM. A, 110(2006) 5772-5781
-PLOG / +1.0000e-02 +2.3900e+25 -4.8000e+00 +4.3424e+04 /
-PLOG / +2.5000e-02 +2.4800e+27 -5.2300e+00 +4.4304e+04 /
-PLOG / +1.0000e-01 +2.3700e+30 -5.8600e+00 +4.6114e+04 /
-PLOG / +1.0000e+00 +1.3200e+34 -6.5700e+00 +4.9454e+04 /
-PLOG / +1.0000e+01 +3.4600e+36 -6.9200e+00 +5.2979e+04 /
-PLOG / +1.0000e+02 +1.1800e+36 -6.4800e+00 +5.5171e+04 /
-CH2CHO=CH3+CO +2.2300e+33 -5.9700e+00 +5.0448e+04 !! ref. J.P. SENOSIAIN, ET AL. J. PHYS. CHEM. A, 110(2006) 5772-5781
-PLOG / +1.0000e-02 +1.1600e+30 -6.0700e+00 +4.1332e+04 /
-PLOG / +2.5000e-02 +1.5400e+31 -6.2700e+00 +4.2478e+04 /
-PLOG / +1.0000e-01 +6.3700e+32 -6.5700e+00 +4.4282e+04 /
-PLOG / +1.0000e+00 +6.5100e+34 -6.8700e+00 +4.7191e+04 /
-PLOG / +1.0000e+01 +2.1500e+35 -6.6700e+00 +4.9548e+04 /
-PLOG / +1.0000e+02 +2.2300e+33 -5.9700e+00 +5.0448e+04 /
-CH3COCH2+H=CH3+CH3CO +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 !! UB, ref. N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455
-PLOG / +1.00000000E-003 +1.48650000E+017 -9.03000000E-001 +3.02350000E+003 /
-PLOG / +1.00000000E-002 +1.93310000E+017 -9.35000000E-001 +3.11980000E+003 /
-PLOG / +1.00000000E-001 +2.53580000E+018 -1.24300000E+000 +4.06180000E+003 /
-PLOG / +1.00000000E+000 +1.92820000E+022 -2.30000000E+000 +7.69270000E+003 /
-PLOG / +1.00000000E+001 +2.78760000E+025 -3.10000000E+000 +1.24544000E+004 /
-PLOG / +1.00000000E+002 +7.46730000E+020 -1.69300000E+000 +1.34293000E+004 /
-!CH2CHO+H=H+CH3CO +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 !! UB, ref. N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455
-!PLOG / +1.00000000E-003 +3.60192000E+013 +5.13900000E-002 +4.30182000E+003 /
-!PLOG / +1.00000000E-002 +4.63879000E+013 +2.10100000E-002 +4.39221300E+003 /
-!PLOG / +1.00000000E-001 +3.37344000E+014 -2.16860000E-001 +5.11319290E+003 /
-!PLOG / +1.00000000E+000 +9.20824000E+017 -1.15762000E+000 +8.19254000E+003 /
-!PLOG / +1.00000000E+001 +1.58439000E+022 -2.27331000E+000 +1.32607140E+004 /
-!PLOG / +1.00000000E+002 +8.07038000E+019 -1.50969000E+000 +1.55339280E+004 /
-C2H5+CH3CO=CH3+CH3COCH2 +6.50440000E+022 -2.44270000E+000 +1.26466000E+004 !! UB, ref. N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455
-PLOG / +1.00000000E-003 +6.5726428571E+17 -1.29940000E+000 +2.50460000E+003 / !! A/1.4 !! the reverse direction exceeds the collision limit by a factor of ~1.6
-PLOG / +1.00000000E-002 +7.8435714286E+17 -1.32060000E+000 +2.56940000E+003 / !! A/1.4 !! below 600 K and 0.1 atm
-PLOG / +1.00000000E-001 +4.0976428571E+18 -1.51820000E+000 +3.18480000E+003 / !! A/1.4
-PLOG / +1.00000000E+000 +4.6627142857E+21 -2.35150000E+000 +6.02270000E+003 / !! A/1.4
-PLOG / +1.00000000E+001 +1.3427857143E+25 -3.24950000E+000 +1.05762000E+004 / !! A/1.4
-PLOG / +1.00000000E+002 +4.6460000000E+22 -2.44270000E+000 +1.26466000E+004 / !! A/1.4
-CH2CHO+O=CH2O+HCO 5.000e+13 0.000 0.00 !! ref. C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529
-CH2CHO+OH=CH2OH+HCO 1.000e+13 0.000 0.00 !! copied from NUIG, ref. C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529
-CH2CHO+OH=CH2CO+H2O 2.000e+13 0.000 0.00 !! copied from NUIG, ref. C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529
-C2H2+HO2=CHCHO+OH +1.1200e+11 +4.8000e-01 +1.7700e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +4.2200e+09 +9.1000e-01 +1.8500e+04 /
-PLOG / +1.0000e-02 +1.8500e+07 +1.5400e+00 +1.4700e+04 /
-PLOG / +1.0000e-01 +4.5600e+09 +9.0000e-01 +1.8600e+04 /
-PLOG / +1.0000e-01 +1.9100e+07 +1.5400e+00 +1.4700e+04 /
-PLOG / +3.1600e-01 +5.2300e+09 +8.8000e-01 +1.8600e+04 /
-PLOG / +3.1600e-01 +2.0200e+07 +1.5400e+00 +1.4700e+04 /
-PLOG / +1.0000e+00 +1.2000e+10 +7.7000e-01 +1.9000e+04 /
-PLOG / +1.0000e+00 +1.9200e+07 +1.5600e+00 +1.4800e+04 /
-PLOG / +3.1600e+00 +2.6800e+09 +9.9000e-01 +1.8800e+04 /
-PLOG / +3.1600e+00 +1.1300e+08 +1.3200e+00 +1.5100e+04 /
-PLOG / +1.0000e+01 +4.1500e+10 +6.1000e-01 +2.0700e+04 /
-PLOG / +1.0000e+01 +1.2400e+08 +1.3600e+00 +1.5400e+04 /
-PLOG / +3.1600e+01 +2.8500e+08 +1.2300e+00 +1.6000e+04 /
-PLOG / +3.1600e+01 +1.2800e+07 +1.5900e+00 +1.5900e+04 /
-PLOG / +1.0000e+02 +1.1200e+11 +4.8000e-01 +1.7700e+04 /
-PLOG / +1.0000e+02 +5.5500e+06 +1.7300e+00 +1.6000e+04 /
-C2H2+HO2=CH2CHO+O +5.7800e+18 -2.0900e+00 +2.4350e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +5.5000e+06 +1.1900e+00 +1.2880e+04 /
-PLOG / +1.0000e-02 +2.9400e-04 +4.1600e+00 +7.7360e+03 /
-PLOG / +1.0000e-01 +1.1600e+08 +7.7000e-01 +1.3600e+04 /
-PLOG / +1.0000e-01 +6.1400e-03 +3.8100e+00 +8.3940e+03 /
-PLOG / +3.1600e-01 +1.2000e+07 +1.0900e+00 +1.3050e+04 /
-PLOG / +3.1600e-01 +5.4400e-04 +4.0900e+00 +8.0440e+03 /
-PLOG / +1.0000e+00 +3.0200e+07 +9.8000e-01 +1.3310e+04 /
-PLOG / +1.0000e+00 +2.4800e-04 +4.1900e+00 +8.2030e+03 /
-PLOG / +3.1600e+00 +1.9800e+74 -1.6330e+01 +1.0920e+05 /
-PLOG / +3.1600e+00 +6.5700e+04 +1.8500e+00 +1.2360e+04 /
-PLOG / +1.0000e+01 +7.5000e+14 -1.1700e+00 +1.8350e+04 /
-PLOG / +1.0000e+01 +2.9200e-01 +3.3800e+00 +1.0590e+04 /
-PLOG / +3.1600e+01 +8.6300e+18 -2.2700e+00 +2.2230e+04 /
-PLOG / +3.1600e+01 +1.9500e+00 +3.1700e+00 +1.1740e+04 /
-PLOG / +1.0000e+02 +5.7800e+18 -2.0900e+00 +2.4350e+04 /
-PLOG / +1.0000e+02 +1.1000e-01 +3.5200e+00 +1.1980e+04 /
-C2H2+HO2=CHOCHO+H +5.9100e+21 -3.3200e+00 +2.5030e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +8.5100e+07 +4.8000e-01 +1.1720e+04 /
-PLOG / +1.0000e-02 +2.4300e-06 +4.4300e+00 +5.5780e+03 /
-PLOG / +1.0000e-01 +7.4300e+07 +5.0000e-01 +1.1690e+04 /
-PLOG / +1.0000e-01 +2.0000e-06 +4.4500e+00 +5.5640e+03 /
-PLOG / +3.1600e-01 +7.9100e+07 +4.9000e-01 +1.1700e+04 /
-PLOG / +3.1600e-01 +1.8100e-06 +4.4600e+00 +5.6540e+03 /
-PLOG / +1.0000e+00 +2.1800e+09 +6.0000e-02 +1.2470e+04 /
-PLOG / +1.0000e+00 +2.2400e-05 +4.1700e+00 +6.4160e+03 /
-PLOG / +3.1600e+00 +7.0000e+49 -1.0180e+01 +7.7110e+04 /
-PLOG / +3.1600e+00 +7.6500e+05 +1.1800e+00 +1.1340e+04 /
-PLOG / +1.0000e+01 +4.0600e+16 -2.0300e+00 +1.7630e+04 /
-PLOG / +1.0000e+01 +2.0100e-02 +3.3800e+00 +8.6960e+03 /
-PLOG / +3.1600e+01 +9.3800e+16 -2.0300e+00 +1.9590e+04 /
-PLOG / +3.1600e+01 +6.0600e-03 +3.5300e+00 +9.2170e+03 /
-PLOG / +1.0000e+02 +5.9100e+21 -3.3200e+00 +2.5030e+04 /
-PLOG / +1.0000e+02 +6.7600e-02 +3.2700e+00 +1.0760e+04 /
-C2H2+HO2=CH2CO+OH +3.5800e+03 +1.9700e+00 +2.3010e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +6.2500e-07 +4.7500e+00 +1.5530e+04 /
-PLOG / +1.0000e-02 +1.3100e-14 +6.5800e+00 +1.0270e+04 /
-PLOG / +1.0000e-01 +6.7000e-07 +4.7400e+00 +1.5550e+04 /
-PLOG / +1.0000e-01 +1.2900e-14 +6.5900e+00 +1.0330e+04 /
-PLOG / +3.1600e-01 +4.1800e-07 +4.8100e+00 +1.5410e+04 /
-PLOG / +3.1600e-01 +3.9900e-14 +6.3600e+00 +1.0270e+04 /
-PLOG / +1.0000e+00 +5.2800e-07 +4.7800e+00 +1.5460e+04 /
-PLOG / +1.0000e+00 +3.2800e-15 +6.7000e+00 +1.0090e+04 /
-PLOG / +3.1600e+00 +1.0400e-06 +4.6900e+00 +1.5640e+04 /
-PLOG / +3.1600e+00 +8.7100e-21 +8.3000e+00 +8.1070e+03 /
-PLOG / +1.0000e+01 +4.6800e-05 +4.2200e+00 +1.6780e+04 /
-PLOG / +1.0000e+01 +8.3600e-22 +8.7600e+00 +8.8040e+03 /
-PLOG / +3.1600e+01 +8.9900e-01 +2.9700e+00 +1.9730e+04 /
-PLOG / +3.1600e+01 +6.8700e-14 +6.6700e+00 +1.3130e+04 /
-PLOG / +1.0000e+02 +3.5800e+03 +1.9700e+00 +2.3010e+04 /
-PLOG / +1.0000e+02 +6.6300e-12 +6.1500e+00 +1.4730e+04 /
-C2H2+HO2=CH2O+HCO +2.4700e+16 -1.7000e+00 +2.0030e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +3.9000e+13 -1.1700e+00 +1.3750e+04 /
-PLOG / +1.0000e-02 +8.4300e+00 +2.5600e+00 +7.3820e+03 /
-PLOG / +1.0000e-01 +4.2600e+00 +2.6400e+00 +7.2530e+03 /
-PLOG / +1.0000e-01 +1.5600e+13 -1.0500e+00 +1.3520e+04 /
-PLOG / +3.1600e-01 +2.5900e-06 +4.3400e+00 +4.5250e+03 /
-PLOG / +3.1600e-01 +6.9000e+09 -0.0000e+00 +1.1720e+04 /
-PLOG / +1.0000e+00 +3.330e+102 -2.4180e+01 +1.3860e+05 /
-PLOG / +1.0000e+00 +8.0700e+07 +6.0000e-01 +1.0850e+04 /
-PLOG / +3.1600e+00 +5.2200e+15 -1.7500e+00 +1.5180e+04 /
-PLOG / +3.1600e+00 +3.5400e+00 +2.6900e+00 +8.0250e+03 /
-PLOG / +1.0000e+01 +7.3200e+35 -7.7700e+00 +2.6970e+04 /
-PLOG / +1.0000e+01 +9.8400e+06 +9.1000e-01 +1.1710e+04 /
-PLOG / +3.1600e+01 +1.7800e+28 -5.3000e+00 +2.5130e+04 /
-PLOG / +3.1600e+01 +1.7900e+04 +1.7000e+00 +1.1250e+04 /
-PLOG / +1.0000e+02 +2.4700e+16 -1.7000e+00 +2.0030e+04 /
-PLOG / +1.0000e+02 +4.3200e-06 +4.3100e+00 +6.8290e+03 /
-C2H2+HO2=>CH2O+H+CO +5.7700e+16 -1.7000e+00 +2.0030e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +9.1000e+13 -1.1700e+00 +1.3750e+04 /
-PLOG / +1.0000e-02 +1.9700e+01 +2.5600e+00 +7.3820e+03 /
-PLOG / +1.0000e-01 +9.9400e+00 +2.6400e+00 +7.2530e+03 /
-PLOG / +1.0000e-01 +3.6300e+13 -1.0500e+00 +1.3520e+04 /
-PLOG / +3.1600e-01 +6.0500e-06 +4.3400e+00 +4.5250e+03 /
-PLOG / +3.1600e-01 +1.6100e+10 -0.0000e+00 +1.1720e+04 /
-PLOG / +1.0000e+00 +7.770e+102 -2.4180e+01 +1.3860e+05 /
-PLOG / +1.0000e+00 +1.8800e+08 +6.0000e-01 +1.0850e+04 /
-PLOG / +3.1600e+00 +1.2200e+16 -1.7500e+00 +1.5180e+04 /
-PLOG / +3.1600e+00 +8.2600e+00 +2.6900e+00 +8.0250e+03 /
-PLOG / +1.0000e+01 +1.7100e+36 -7.7700e+00 +2.6970e+04 /
-PLOG / +1.0000e+01 +2.3000e+07 +9.1000e-01 +1.1710e+04 /
-PLOG / +3.1600e+01 +4.1400e+28 -5.3000e+00 +2.5130e+04 /
-PLOG / +3.1600e+01 +4.1900e+04 +1.7000e+00 +1.1250e+04 /
-PLOG / +1.0000e+02 +5.7700e+16 -1.7000e+00 +2.0030e+04 /
-PLOG / +1.0000e+02 +1.0100e-05 +4.3100e+00 +6.8290e+03 /
-C2H2+HO2=CO+CH3O +1.1700e+18 -2.5700e+00 +2.2360e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +3.5400e+11 +0.0000e+00 +4.9510e+04 /
-PLOG / +1.0000e-02 +2.8900e+04 +1.2300e+00 +9.9030e+03 /
-PLOG / +1.0000e-01 +2.7800e+08 +1.0000e-02 +1.1920e+04 /
-PLOG / +1.0000e-01 +9.6700e-07 +4.1500e+00 +5.1730e+03 /
-PLOG / +3.1600e-01 +8.0600e+07 +1.8000e-01 +1.1650e+04 /
-PLOG / +3.1600e-01 +1.8400e-08 +4.6200e+00 +4.5170e+03 /
-PLOG / +1.0000e+00 +8.9400e+69 -1.5850e+01 +1.0250e+05 /
-PLOG / +1.0000e+00 +5.3800e+05 +8.6000e-01 +1.0700e+04 /
-PLOG / +3.1600e+00 +5.6600e+12 -1.2500e+00 +1.4570e+04 /
-PLOG / +3.1600e+00 +5.3700e-04 +3.4200e+00 +7.2180e+03 /
-PLOG / +1.0000e+01 +3.3000e+23 -4.4500e+00 +2.1210e+04 /
-PLOG / +3.1600e+01 +2.4300e+22 -3.9600e+00 +2.2650e+04 /
-PLOG / +3.1600e+01 +8.1100e+00 +2.3000e+00 +1.0560e+04 /
-PLOG / +1.0000e+02 +1.1700e+18 -2.5700e+00 +2.2360e+04 /
-PLOG / +1.0000e+02 +6.8600e-04 +3.4200e+00 +9.3290e+03 /
-C2H2+HO2=CO2+CH3 +1.7100e+15 -1.8000e+00 +2.0370e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +1.1500e-07 +4.3100e+00 +4.6140e+03 /
-PLOG / +1.0000e-02 +2.0100e+08 +0.0000e+00 +1.1790e+04 /
-PLOG / +1.0000e-01 +1.1000e-07 +4.3200e+00 +4.6220e+03 /
-PLOG / +1.0000e-01 +2.0100e+08 +0.0000e+00 +1.1780e+04 /
-PLOG / +3.1600e-01 +1.750e+142 -3.5040e+01 +1.8870e+05 /
-PLOG / +3.1600e-01 +1.5500e+05 +9.5000e-01 +1.0200e+04 /
-PLOG / +1.0000e+00 +3.9600e+84 -1.9800e+01 +1.1980e+05 /
-PLOG / +1.0000e+00 +1.3800e+06 +6.8000e-01 +1.0810e+04 /
-PLOG / +3.1600e+00 +5.0200e+13 -1.6000e+00 +1.4980e+04 /
-PLOG / +3.1600e+00 +9.2900e-03 +3.0000e+00 +7.6590e+03 /
-PLOG / +1.0000e+01 +8.5600e+28 -6.1500e+00 +2.4030e+04 /
-PLOG / +1.0000e+01 +1.8600e+04 +1.2600e+00 +1.1230e+04 /
-PLOG / +3.1600e+01 +1.2800e+27 -5.4200e+00 +2.5380e+04 /
-PLOG / +3.1600e+01 +2.8900e+02 +1.7900e+00 +1.1240e+04 /
-PLOG / +1.0000e+02 +1.7100e+15 -1.8000e+00 +2.0370e+04 /
-PLOG / +1.0000e+02 +3.9000e-07 +4.2100e+00 +7.3140e+03 /
-C2H2+HO2=C2H3OO +2.5300e+35 -7.2600e+00 +2.6390e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.0000e-02 +4.9900e+06 -1.0200e+00 +9.1520e+03 /
-PLOG / +1.0000e-02 +1.8800e+26 -8.3400e+00 +9.2490e+03 /
-PLOG / +1.0000e-01 +6.0200e+17 -3.8200e+00 +1.0790e+04 /
-PLOG / +1.0000e-01 +5.260e+129 -4.1740e+01 +3.5930e+04 /
-PLOG / +3.1600e-01 +2.4700e+48 -1.2820e+01 +2.5220e+04 /
-PLOG / +3.1600e-01 +1.9600e+18 -3.6700e+00 +1.0480e+04 /
-PLOG / +1.0000e+00 +4.0600e+50 -1.3070e+01 +2.7220e+04 /
-PLOG / +1.0000e+00 +4.9300e+21 -4.3700e+00 +1.2220e+04 /
-PLOG / +3.1600e+00 +9.0800e+46 -1.1570e+01 +2.6880e+04 /
-PLOG / +3.1600e+00 +1.9200e+22 -4.2800e+00 +1.3080e+04 /
-PLOG / +1.0000e+01 +4.6000e+43 -1.0240e+01 +2.6930e+04 /
-PLOG / +1.0000e+01 +2.1100e+21 -3.7800e+00 +1.3380e+04 /
-PLOG / +3.1600e+01 +5.6100e+38 -8.4900e+00 +2.6210e+04 /
-PLOG / +3.1600e+01 +1.3900e+20 -3.3000e+00 +1.3410e+04 /
-PLOG / +1.0000e+02 +2.5300e+35 -7.2600e+00 +2.6390e+04 /
-PLOG / +1.0000e+02 +1.4200e+19 -2.9100e+00 +1.3420e+04 /
-
-CH2CHO+O2=>CH2O+CO+OH +8.9530e+13 -6.0000e-01 +1.0120e+04 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +2.6800e+17 -1.8400e+00 +6.5300e+03 /
-PLOG / +1.0000e-01 +1.5200e+20 -2.5800e+00 +8.9800e+03 /
-PLOG / +1.0000e+00 +1.6500e+19 -2.2200e+00 +1.0340e+04 /
-PLOG / +1.0000e+01 +8.9530e+13 -6.0000e-01 +1.0120e+04 /
-CH2CHO+O2=O2CH2CHO +3.0500e+50 -1.2200e+01 +1.5630e+04 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +1.5800e+77 -2.1900e+01 +1.9350e+04 /
-PLOG / +1.0000e-01 +3.8800e+69 -1.8840e+01 +1.9240e+04 /
-PLOG / +1.0000e+00 +7.8000e+59 -1.5400e+01 +1.7650e+04 /
-PLOG / +1.0000e+01 +3.0500e+50 -1.2200e+01 +1.5630e+04 /
-CH2CHO+O2=CH2CO+HO2 +7.0500e+07 +1.6300e+00 +2.5290e+04 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +1.8800e+05 +2.3700e+00 +2.3730e+04 /
-PLOG / +1.0000e-01 +1.8800e+05 +2.3700e+00 +2.7370e+04 /
-PLOG / +1.0000e+00 +2.5100e+05 +2.3300e+00 +2.3800e+04 /
-PLOG / +1.0000e+01 +7.0500e+07 +1.6300e+00 +2.5290e+04 /
-CH2CHO+O2=HO2CH2CO +4.8000e+38 -1.2140e+01 +1.4960e+04 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +3.6400e+65 -2.1870e+01 +1.9020e+04 /
-PLOG / +1.0000e-01 +3.6400e+58 -1.9000e+01 +1.9090e+04 /
-PLOG / +1.0000e+00 +6.6500e+48 -1.5550e+01 +1.7460e+04 /
-PLOG / +1.0000e+01 +4.8000e+38 -1.2140e+01 +1.4960e+04 /
-O2CH2CHO=HO2CH2CO +1.4300e+16 -1.6700e+00 +2.1210e+04 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +8.2700e+30 -6.6500e+00 +2.4500e+04 /
-PLOG / +1.0000e-01 +1.7300e+26 -4.9900e+00 +2.3760e+04 /
-PLOG / +1.0000e+00 +9.0300e+19 -2.9200e+00 +2.2170e+04 /
-PLOG / +1.0000e+01 +1.4300e+16 -1.6700e+00 +2.1210e+04 /
-O2CH2CHO=CH2CO+HO2 +1.1200e+61 -1.6040e+01 +6.0010e+04 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +2.0500e+40 -1.3310e+01 +5.2150e+04 /
-PLOG / +1.0000e-01 +5.7200e+45 -1.4000e+01 +5.2200e+04 /
-PLOG / +1.0000e+00 +4.1600e+55 -1.5760e+01 +5.5080e+04 /
-PLOG / +1.0000e+01 +1.1200e+61 -1.6040e+01 +6.0010e+04 /
-HO2CH2CO=>CO+CH2O+OH +4.1600e+20 -3.0200e+00 +8.2400e+03 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +2.3600e+17 -2.9500e+00 +8.1000e+03 /
-PLOG / +1.0000e-01 +2.3800e+18 -2.9500e+00 +8.1000e+03 /
-PLOG / +1.0000e+00 +2.5100e+19 -2.9500e+00 +8.1100e+03 /
-PLOG / +1.0000e+01 +4.1600e+20 -3.0200e+00 +8.2400e+03 /
-HO2CH2CO=CH2CO+HO2 +2.0900e+09 -3.5500e+00 +2.1220e+04 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +1.1200e+07 -3.7600e+00 +2.1680e+04 /
-PLOG / +1.0000e-01 +1.1000e+08 -3.7600e+00 +2.1680e+04 /
-PLOG / +1.0000e+00 +9.2000e+08 -3.7300e+00 +2.1630e+04 /
-PLOG / +1.0000e+01 +2.0900e+09 -3.5500e+00 +2.1220e+04 /
-CH2CHO+H=CH3+HCO +7.4673e+20 -1.6930e+00 +1.34293e+04 !! ref. N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455
-PLOG / +1.0000e-03 +1.4865e+17 -9.0300e-01 +3.0235e+03 /
-PLOG / +1.0000e-02 +1.9331e+17 -9.3500e-01 +3.1198e+03 /
-PLOG / +1.0000e-01 +2.5358e+18 -1.2430e+00 +4.0618e+03 /
-PLOG / +1.0000e+00 +1.9282e+22 -2.3000e+00 +7.6927e+03 /
-PLOG / +1.0000e+01 +2.7876e+25 -3.1000e+00 +1.24544e+04 /
-PLOG / +1.0000e+02 +7.4673e+20 -1.6930e+00 +1.34293e+04 /
-CH2CHO+H=H+CH3CO +8.07038e+19 -1.50969e+00 +1.5533928e+04 !! ref. N.J. LABBE, ET AL. PROC. COMBUST. INST. 35(2015) 447-455
-PLOG / +1.0000e-03 +3.60192e+13 +5.1390e-02 +4.30182e+03 /
-PLOG / +1.0000e-02 +4.63879e+13 +2.1010e-02 +4.392213e+03 /
-PLOG / +1.0000e-01 +3.37344e+14 -2.1686e-01 +5.1131929e+03 /
-PLOG / +1.0000e+00 +9.20824e+17 -1.15762e+00 +8.19254e+03 /
-PLOG / +1.0000e+01 +1.58439e+22 -2.27331e+00 +1.3260714e+04 /
-PLOG / +1.0000e+02 +8.07038e+19 -1.50969e+00 +1.5533928e+04 /
-!# Reactions of CH3CHO
-CH3CHO(+M)=CH3+HCO(+M) +2.7200e+22 -1.7400e+00 +8.6355e+04 !! ref. SIVARAMAKRISHNAN THE JOURNAL OF PHYSICAL CHEMISTRY A 28(2015) 7724-7733.
-LOW / +1.1440e+59 -1.1300e+01 +9.59125e+04 /
-TROE / +1.8300e-01 +4.6200e+02 +1.6773e+05 +1.5800e+06 /
-CH3CHO=CH4+CO +1.6390e+45 -9.1000e+00 +9.2793e+04 !! ref. SIVARAMAKRISHNAN THE JOURNAL OF PHYSICAL CHEMISTRY A 28(2015) 7724-7733
-PLOG / +5.0000e-02 +5.1240e+45 -9.8500e+00 +8.9018e+04 /
-PLOG / +1.0000e-01 +1.4380e+45 -9.6500e+00 +8.7925e+04 /
-PLOG / +1.0000e+00 +1.8670e+45 -9.4300e+00 +8.9415e+04 /
-PLOG / +1.0000e+01 +1.6390e+45 -9.1000e+00 +9.2793e+04 /
-CH3CHO=CH2CO+H2 +2.2190e+45 -9.5500e+00 +9.4879e+04 !! ref. SIVARAMAKRISHNAN THE JOURNAL OF PHYSICAL CHEMISTRY A 28(2015) 7724-7733
-PLOG / +5.0000e-02 +3.9790e+44 -1.0070e+01 +8.7428e+04 /
-PLOG / +1.0000e-01 +7.3800e+44 -1.0050e+01 +8.8422e+04 /
-PLOG / +1.0000e+00 +8.5440e+44 -9.7700e+00 +9.0905e+04 /
-PLOG / +1.0000e+01 +2.2190e+45 -9.5500e+00 +9.4879e+04 /
-CH3CHO+O=CH2CHO+OH 2.920e+12 0.000 1809.27
-CH3CHO+H=CH2CHO+H2 2.72E+03 3.100 5210 !! HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010
-CH3CHO+H=>CH3+CO+H2 2.050e+09 1.160 2404.40
-CH3CHO+O=>CH3+CO+OH 2.920e+12 0.000 1809.27
-CH3CHO+O2=>CH3+CO+HO2 3.010e+13 0.000 39149.14
-CH3CHO+OH=CH3CO+H2O 3.37E+12 0.000 -619 !! JUAN LI'S PHD THESIS: UNPUBLISHED RESULTS?
-CH3CHO+OH=CH3+HOCHO +3.0000e+15 -1.0760e+00 +0.0000e+00 !! ref. TAYLOR ET AL. 1996
-CH3CHO+HO2=>CH3+CO+H2O2 3.010e+12 0.000 11924.00
-CH3CHO+CH3=>CH3+CO+CH4 2.720e+06 1.770 5920.17
-!# Reactions of C2H4
-C2H4(+M)=H2C2+H2(+M) 8.000e+12 0.440 88800.19 !! ABS GLARBORG_ET AL 2016_WANG, Wang 2001
-AR/0.70/ H2/2.00/ H2O/6.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 7.000e+50 -9.310 99899.62 /
- TROE/ 0.735 180 1035 5417 /
-C2H4+H(+M)=C2H5(+M) +9.5690e+08 +1.4630e+00 +1.3550e+03 !! ref. MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202
-LOW / +1.4190e+39 -6.6420e+00 +5.7690e+03 /
-TROE / -5.6900e-01 +2.9900e+02 -9.1470e+03 +1.5240e+02 /
-AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 / HE / 0.5 /
-C2H4+H=C2H3+H2 6.1890e+06 2.3100e+00 +1.28299e+04 !! ref. K.P.SOMERS PERSONAL COMMUNICATION WB97XD/CC-PVTZ//QCISD-T
-C2H4+O=CH3+HCO 5.7080e+17 -1.7130e+00 +2.88776e+03 !! ref. X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN
-C2H4+O=CH3CO+H 8.4140e+12 -4.8100e-01 +1.95250e+03 !! ref. X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN
-C2H4+O=CH2CHO+H 3.0050e+10 +7.9500e-01 +1.95253e+03 !! ref. X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN
-C2H4+O=T-CH2+CH2O 5.7750e+06 +1.9910e+00 +2.85975e+03 !! ref. X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN
-C2H4+O=CH2CO+H2 2.1180e+16 -1.6170e+00 +2.85963e+03 !! ref. X.LI, A.W.JASPER, J.ZADOR, J.A.MILLER, S.J.KLIPPENSTEIN
-C2H4+OH=C2H3+H2O 1.310e-01 4.200 -860.42 !! ref. J.P. SENOSIAIN, S.J. KLIPPENSTEIN, J.A. MILLER, J. PHYS. CHEM. A, 110(2006) 6960-6970
-C2H4+OH=CH3+CH2O +2.7600e+13 -5.0000e-01 +1.14551e+04 !! ref. SJK, J PHYS CHEM 110 2006 6960-6970
-PLOG / +1.0000e-02 +5.3500e+00 +2.9200e+00 -1.7327e+03 /
-PLOG / +2.5000e-02 +3.1900e+01 +2.7100e+00 -1.1723e+03 /
-PLOG / +1.0000e-01 +5.5500e+02 +2.3600e+00 -1.8080e+02 /
-PLOG / +1.0000e+00 +1.7800e+05 +1.6800e+00 +2.0605e+03 /
-PLOG / +1.0000e+01 +2.3700e+09 +5.6000e-01 +6.0067e+03 /
-PLOG / +1.0000e+02 +2.7600e+13 -5.0000e-01 +1.14551e+04 /
-C2H4+OH=CH3CHO+H +6.8000e+09 +8.1000e-01 +1.38673e+04 !! ref. SJK, J PHYS CHEM 110 2006 6960-6970
-PLOG / +1.0000e-02 +2.3700e-07 +5.3000e+00 -2.0506e+03 /
-PLOG / +2.5000e-02 +8.7300e-05 +4.5700e+00 -6.1800e+02 /
-PLOG / +1.0000e-01 +4.0300e-01 +3.5400e+00 +1.8817e+03 /
-PLOG / +1.0000e+00 +2.3800e-02 +3.9100e+00 +1.7227e+03 /
-PLOG / +1.0000e+01 +8.2500e+08 +1.0100e+00 +1.05073e+04 /
-PLOG / +1.0000e+02 +6.8000e+09 +8.1000e-01 +1.38673e+04 /
-C2H4+OH=C2H3OH+H +8.5500e+10 +7.5000e-01 +1.14908e+04 !! ref. SJK, J PHYS CHEM 110 2006 6960-6970
-PLOG / +1.0000e-02 +1.0400e+04 +2.6000e+00 +4.1210e+03 /
-PLOG / +2.5000e-02 +1.0700e+04 +2.6000e+00 +4.1290e+03 /
-PLOG / +1.0000e-01 +1.5200e+04 +2.5600e+00 +4.2383e+03 /
-PLOG / +1.0000e+00 +3.1900e+05 +2.1900e+00 +5.2556e+03 /
-PLOG / +1.0000e+01 +1.9400e+08 +1.4300e+00 +7.8288e+03 /
-PLOG / +1.0000e+02 +8.5500e+10 +7.5000e-01 +1.14908e+04 /
-C2H4+OH=PC2H4OH +1.1200e+26 -4.1010e+00 +5.7570e+03 !! ref. SJK, J PHYS CHEM 110 2006 6960-6970
-PLOG / +1.0000e-02 +1.7400e+43 -1.0461e+01 +7.6987e+03 /
-PLOG / +2.5000e-02 +3.2500e+37 -8.6290e+00 +5.2147e+03 /
-PLOG / +1.0000e-01 +1.8400e+35 -7.7500e+00 +4.9089e+03 /
-PLOG / +1.0000e+00 +2.5600e+36 -7.7520e+00 +6.9461e+03 /
-PLOG / +1.0000e+01 +3.7000e+33 -6.5730e+00 +7.6059e+03 /
-PLOG / +1.0000e+02 +1.1200e+26 -4.1010e+00 +5.7570e+03 /
-
-C2H4+CH3=C2H3+CH4 9.75564e+02 +2.9470e+00 +1.5148e+04 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727
-DUPLICATE
-C2H4+CH3=C2H3+CH4 8.1297e-05 +4.4170e+00 +8.8358e+03 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727
-DUPLICATE
-C2H4+C2H5=C2H3+C2H6 4.87782e+02 +2.9470e+00 +1.5148e+04 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727; ANALOGY TO ABSTRACTION BY CH3
-DUPLICATE
-C2H4+C2H5=C2H3+C2H6 4.06485e-05 +4.4170e+00 +8.8358e+03 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727; ANALOGY TO ABSTRACTION BY CH3
-DUPLICATE
-C2H4+CH3=N-C3H7 +2.0400e+40 -8.2500e+00 +2.4214e+04 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727
-PLOG / +1.3000e-03 +8.6700e+48 -1.2540e+01 +1.8206e+04 /
-PLOG / +1.3000e-03 +1.1200e+43 -1.1300e+01 +1.3080e+04 /
-PLOG / +4.0000e-02 +1.0600e+49 -1.2040e+01 +2.0001e+04 /
-PLOG / +4.0000e-02 +7.2800e+39 -9.8800e+00 +1.3164e+04 /
-PLOG / +1.0000e+00 +7.6700e+47 -1.1170e+01 +2.2366e+04 /
-PLOG / +1.0000e+00 +2.6000e+33 -7.4600e+00 +1.2416e+04 /
-PLOG / +1.0000e+01 +1.8100e+45 -1.0030e+01 +2.3769e+04 /
-PLOG / +1.0000e+01 +3.8500e+27 -5.3800e+00 +1.1455e+04 /
-PLOG / +1.0000e+02 +2.0400e+40 -8.2500e+00 +2.4214e+04 /
-PLOG / +1.0000e+02 +1.6600e+21 -3.1700e+00 +1.0241e+04 /
-
-!# Reactions of C2H5
-CH3+CH3(+M)=C2H6(+M) +2.2770e+15 -6.9000e-01 +1.7490e+02 !! WANG ET AL., JPC A 107
-LOW / +8.0540e+31 -3.7500e+00 +9.8160e+02 /
-TROE / +0.0000e+00 +5.7000e+02 +1.0000e+30 +1.0000e+30 /
-CO / +2.0000 / CO2 / +3.0000 / H2O / +5.0000 /
-C2H5+H(+M)=C2H6(+M) +5.2100e+17 -9.9000e-01 +1.5800e+03 !! WANG ET AL., JPC A 107
-LOW / +1.9900e+41 -7.0800e+00 +6.6850e+03 /
-TROE / +8.4200e-01 +1.2500e+02 +2.2190e+03 +6.8820e+03 /
-HE / +0.7000 / AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-C2H5+H=C2H4+H2 2.000e+12 0.000 0.00
-C2H5+CH3=C2H4+CH4 1.180e+04 2.450 2920.65
-C2H5+O=C2H5O 3.170e+13 0.030 -394.36 !! ref. L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST, 30(2005) 985-993
-C2H5+O=C2H4+OH 3.170e+12 0.030 -394.36 !! ref. L.B.HARDING, S.J.KLIPPENSTEIN, Y.GEORGIEVSHII, PROC.COMBUST.INST, 30(2005) 985-993
-C2H5O(+M)=CH3+CH2O(+M) +6.3000e+10 +9.3000e-01 +1.7098e+04 !! ref. E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188
-LOW / +4.7000e+25 -3.0000e+00 +1.6532e+04 /
-TROE / +4.2600e-01 +3.0000e-01 +2.2780e+03 +1.0000e+05 /
-CH3CHO+H=C2H5O 4.6100e+07 +1.7100e+00 +7.0900e+03 !! ref. HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010
-C2H5O+O2=CH3CHO+HO2 2.290e+10 0.000 874.76 !! Baulch 2005
-C2H5+O2=C2H5O2 +1.5900e+30 -5.5600e+00 +5.9090e+03 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +1.2800e+42 -1.1120e+01 +5.1370e+03 /
-PLOG / +3.0000e-04 +1.9500e+43 -1.1300e+01 +5.4850e+03 /
-PLOG / +1.0000e-03 +1.2200e+44 -1.1360e+01 +5.8500e+03 /
-PLOG / +3.0000e-03 +3.2300e+44 -1.1320e+01 +6.1980e+03 /
-PLOG / +1.0000e-02 +1.3100e+45 -1.1330e+01 +6.7610e+03 /
-PLOG / +3.0000e-02 +1.2000e+45 -1.1150e+01 +7.1630e+03 /
-PLOG / +1.0000e-01 +4.3400e+44 -1.0830e+01 +7.5640e+03 /
-PLOG / +3.0000e-01 +4.8700e+43 -1.0370e+01 +7.8100e+03 /
-PLOG / +1.0000e+00 +3.9800e+42 -9.8600e+00 +8.1240e+03 /
-PLOG / +3.0000e+00 +1.2400e+40 -8.9500e+00 +7.8570e+03 /
-PLOG / +1.0000e+01 +2.1600e+37 -7.9500e+00 +7.5250e+03 /
-PLOG / +3.0000e+01 +1.5900e+34 -6.8800e+00 +6.9130e+03 /
-PLOG / +1.0000e+02 +1.5900e+30 -5.5600e+00 +5.9090e+03 /
-C2H5+O2=C2H4O2H +1.9000e+15 -1.7200e+00 +8.0340e+03 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +3.2300e+21 -5.5300e+00 -8.3500e+01 /
-PLOG / +3.0000e-04 +4.6000e+23 -6.1200e+00 +5.8630e+02 /
-PLOG / +1.0000e-03 +2.8600e+25 -6.6000e+00 +1.2790e+03 /
-PLOG / +3.0000e-03 +2.9000e+24 -6.1900e+00 +1.2290e+03 /
-PLOG / +1.0000e-02 +5.8800e+25 -6.4900e+00 +2.0260e+03 /
-PLOG / +3.0000e-02 +2.9000e+25 -6.2600e+00 +2.4490e+03 /
-PLOG / +1.0000e-01 +4.6300e+26 -6.4700e+00 +3.5980e+03 /
-PLOG / +3.0000e-01 +4.7400e+26 -6.2900e+00 +4.5180e+03 /
-PLOG / +1.0000e+00 +3.5900e+26 -6.0300e+00 +5.7150e+03 /
-PLOG / +3.0000e+00 +6.3200e+25 -5.5800e+00 +6.7930e+03 /
-PLOG / +1.0000e+01 +6.6300e+23 -4.7400e+00 +7.7560e+03 /
-PLOG / +3.0000e+01 +7.7100e+20 -3.6300e+00 +8.3190e+03 /
-PLOG / +1.0000e+02 +1.9000e+15 -1.7200e+00 +8.0340e+03 /
-C2H5+O2=C2H4+HO2 +1.8900e+11 +1.4000e-01 +6.3730e+03 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +9.1000e+00 +2.8700e+00 -5.0990e+03 /
-PLOG / +3.0000e-04 +1.1800e+01 +2.8400e+00 -5.0290e+03 /
-PLOG / +1.0000e-03 +2.8200e+01 +2.7300e+00 -4.7800e+03 /
-PLOG / +3.0000e-03 +1.1000e+02 +2.5600e+00 -4.3800e+03 /
-PLOG / +1.0000e-02 +9.5700e+02 +2.3000e+00 -3.7350e+03 /
-PLOG / +3.0000e-02 +1.3200e+04 +1.9800e+00 -2.9330e+03 /
-PLOG / +1.0000e-01 +4.9000e+05 +1.5400e+00 -1.7900e+03 /
-PLOG / +3.0000e-01 +2.4100e+07 +1.0700e+00 -4.9770e+02 /
-PLOG / +1.0000e+00 +2.4700e+09 +5.1000e-01 +1.1570e+03 /
-PLOG / +3.0000e+00 +1.3600e+11 +4.0000e-02 +2.7890e+03 /
-PLOG / +1.0000e+01 +3.1300e+12 -3.1000e-01 +4.5010e+03 /
-PLOG / +3.0000e+01 +5.2900e+12 -3.3000e-01 +5.7280e+03 /
-PLOG / +1.0000e+02 +1.8900e+11 +1.4000e-01 +6.3730e+03 /
-C2H5+O2=C2H4O1-2+OH +9.6800e+14 -1.2200e+00 +1.2500e+04 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +1.3700e-05 +4.2000e+00 -5.6180e+03 /
-PLOG / +3.0000e-04 +1.8500e-05 +4.1600e+00 -5.5370e+03 /
-PLOG / +1.0000e-03 +4.9600e-05 +4.0400e+00 -5.2600e+03 /
-PLOG / +3.0000e-03 +2.2700e-04 +3.8500e+00 -4.8250e+03 /
-PLOG / +1.0000e-02 +2.5900e-03 +3.5500e+00 -4.1210e+03 /
-PLOG / +3.0000e-02 +5.1800e-02 +3.1800e+00 -3.2380e+03 /
-PLOG / +1.0000e-01 +4.0600e+00 +2.6500e+00 -1.9280e+03 /
-PLOG / +3.0000e-01 +6.0800e+02 +2.0400e+00 -3.7090e+02 /
-PLOG / +1.0000e+00 +4.8600e+05 +1.2200e+00 +1.8020e+03 /
-PLOG / +3.0000e+00 +4.9900e+08 +3.9000e-01 +4.2180e+03 /
-PLOG / +1.0000e+01 +8.7800e+11 -4.9000e-01 +7.1900e+03 /
-PLOG / +3.0000e+01 +1.6900e+14 -1.0900e+00 +9.9360e+03 /
-PLOG / +1.0000e+02 +9.6800e+14 -1.2200e+00 +1.2500e+04 /
-C2H5O2=C2H4O2H +1.8700e+08 +5.7000e-01 +2.8590e+04 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +3.1500e+31 -8.2500e+00 +2.9360e+04 /
-PLOG / +3.0000e-04 +3.5000e+30 -7.8800e+00 +2.9330e+04 /
-PLOG / +1.0000e-03 +1.5200e+29 -7.3700e+00 +2.9210e+04 /
-PLOG / +3.0000e-03 +3.4700e+27 -6.7700e+00 +2.9000e+04 /
-PLOG / +1.0000e-02 +3.5700e+25 -6.0400e+00 +2.8780e+04 /
-PLOG / +3.0000e-02 +1.6000e+24 -5.5100e+00 +2.8800e+04 /
-PLOG / +1.0000e-01 +1.4400e+21 -4.4000e+00 +2.8410e+04 /
-PLOG / +3.0000e-01 +2.8500e+19 -3.7300e+00 +2.8490e+04 /
-PLOG / +1.0000e+00 +1.2700e+17 -2.8100e+00 +2.8500e+04 /
-PLOG / +3.0000e+00 +5.2700e+14 -1.9000e+00 +2.8470e+04 /
-PLOG / +1.0000e+01 +4.6700e+13 -1.4000e+00 +2.8970e+04 /
-PLOG / +3.0000e+01 +4.2100e+12 -9.2000e-01 +2.9380e+04 /
-PLOG / +1.0000e+02 +1.8700e+08 +5.7000e-01 +2.8590e+04 /
-C2H5O2=C2H4+HO2 +1.9200e+30 -5.7100e+00 +3.5910e+04 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +1.9100e+46 -1.1850e+01 +3.6440e+04 /
-PLOG / +3.0000e-04 +4.2100e+46 -1.1880e+01 +3.6820e+04 /
-PLOG / +1.0000e-03 +3.6300e+46 -1.1770e+01 +3.7100e+04 /
-PLOG / +3.0000e-03 +1.7000e+46 -1.1580e+01 +3.7330e+04 /
-PLOG / +1.0000e-02 +4.3600e+45 -1.1280e+01 +3.7570e+04 /
-PLOG / +3.0000e-02 +8.1200e+44 -1.0940e+01 +3.7780e+04 /
-PLOG / +1.0000e-01 +4.6100e+43 -1.0430e+01 +3.7910e+04 /
-PLOG / +3.0000e-01 +8.6900e+41 -9.7700e+00 +3.7860e+04 /
-PLOG / +1.0000e+00 +8.6500e+39 -9.0100e+00 +3.7780e+04 /
-PLOG / +3.0000e+00 +7.2400e+36 -7.9500e+00 +3.7240e+04 /
-PLOG / +1.0000e+01 +4.3000e+33 -6.8400e+00 +3.6660e+04 /
-PLOG / +3.0000e+01 +1.9200e+30 -5.7100e+00 +3.5910e+04 /
-PLOG / +1.0000e+02 +2.3700e+26 -4.3700e+00 +3.4840e+04 /
-C2H5O2=C2H4O1-2+OH +2.4500e+31 -6.1000e+00 +4.4560e+04 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +2.0000e+49 -1.3320e+01 +3.8820e+04 /
-PLOG / +3.0000e-04 +1.6600e+50 -1.3520e+01 +3.9510e+04 /
-PLOG / +1.0000e-03 +6.6100e+50 -1.3620e+01 +4.0180e+04 /
-PLOG / +3.0000e-03 +3.8900e+48 -1.2850e+01 +3.9830e+04 /
-PLOG / +1.0000e-02 +7.6300e+48 -1.2820e+01 +4.0620e+04 /
-PLOG / +3.0000e-02 +9.6900e+46 -1.2110e+01 +4.0640e+04 /
-PLOG / +1.0000e-01 +9.9400e+46 -1.1940e+01 +4.1670e+04 /
-PLOG / +3.0000e-01 +1.2500e+45 -1.1200e+01 +4.2020e+04 /
-PLOG / +1.0000e+00 +1.4800e+44 -1.0710e+01 +4.3040e+04 /
-PLOG / +3.0000e+00 +1.0300e+42 -9.8600e+00 +4.3640e+04 /
-PLOG / +1.0000e+01 +2.4600e+39 -8.8700e+00 +4.4290e+04 /
-PLOG / +3.0000e+01 +1.8500e+36 -7.7500e+00 +4.4660e+04 /
-PLOG / +1.0000e+02 +2.4500e+31 -6.1000e+00 +4.4560e+04 /
-C2H4O2H=C2H4O1-2+OH +3.1800e+21 -2.9700e+00 +1.6400e+04 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +2.2000e+24 -5.7600e+00 +1.2410e+04 /
-PLOG / +3.0000e-04 +7.3100e+26 -6.3900e+00 +1.3340e+04 /
-PLOG / +1.0000e-03 +1.2600e+29 -6.9100e+00 +1.4240e+04 /
-PLOG / +3.0000e-03 +1.6800e+28 -6.4500e+00 +1.4230e+04 /
-PLOG / +1.0000e-02 +2.1900e+30 -6.9400e+00 +1.5220e+04 /
-PLOG / +3.0000e-02 +1.4000e+30 -6.7000e+00 +1.5540e+04 /
-PLOG / +1.0000e-01 +9.9500e+31 -7.1000e+00 +1.6610e+04 /
-PLOG / +3.0000e-01 +6.3300e+31 -6.8700e+00 +1.7080e+04 /
-PLOG / +1.0000e+00 +2.0100e+31 -6.5300e+00 +1.7550e+04 /
-PLOG / +3.0000e+00 +1.1900e+30 -6.0000e+00 +1.7750e+04 /
-PLOG / +1.0000e+01 +4.0000e+27 -5.0800e+00 +1.7550e+04 /
-PLOG / +3.0000e+01 +7.8400e+24 -4.1200e+00 +1.7130e+04 /
-PLOG / +1.0000e+02 +3.1800e+21 -2.9700e+00 +1.6400e+04 /
-C2H4+HO2=C2H4O2H +4.4000e+18 -2.1700e+00 +1.6840e+04 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +3.1400e+20 -5.2400e+00 +1.1030e+04 /
-PLOG / +3.0000e-04 +2.7000e+20 -5.1400e+00 +1.1430e+04 /
-PLOG / +1.0000e-03 +2.5700e+21 -5.2400e+00 +1.2190e+04 /
-PLOG / +3.0000e-03 +1.1700e+23 -5.5300e+00 +1.2990e+04 /
-PLOG / +1.0000e-02 +6.6500e+25 -6.1300e+00 +1.4140e+04 /
-PLOG / +3.0000e-02 +2.2200e+27 -6.3700e+00 +1.4980e+04 /
-PLOG / +1.0000e-01 +8.6900e+28 -6.6000e+00 +1.6010e+04 /
-PLOG / +3.0000e-01 +3.4400e+29 -6.5500e+00 +1.6800e+04 /
-PLOG / +1.0000e+00 +2.6700e+29 -6.2700e+00 +1.7530e+04 /
-PLOG / +3.0000e+00 +2.1500e+28 -5.7100e+00 +1.7940e+04 /
-PLOG / +1.0000e+01 +1.4900e+26 -4.8200e+00 +1.8070e+04 /
-PLOG / +3.0000e+01 +2.1400e+23 -3.7700e+00 +1.7820e+04 /
-PLOG / +1.0000e+02 +4.4000e+18 -2.1700e+00 +1.6840e+04 /
-C2H4+HO2=C2H4O1-2+OH +2.2200e+12 +1.6000e-01 +1.9980e+04 !! ref. S.J. KLIPPENSTEIN, PROC. COMBUST. INST. 36(2017) 77-111
-PLOG / +1.0000e-04 +1.0300e+04 +2.4200e+00 +1.2050e+04 /
-PLOG / +3.0000e-04 +1.0700e+04 +2.4100e+00 +1.2060e+04 /
-PLOG / +1.0000e-03 +1.0900e+04 +2.4100e+00 +1.2070e+04 /
-PLOG / +3.0000e-03 +1.1500e+04 +2.4100e+00 +1.2080e+04 /
-PLOG / +1.0000e-02 +1.3400e+04 +2.3900e+00 +1.2120e+04 /
-PLOG / +3.0000e-02 +2.0100e+04 +2.3400e+00 +1.2230e+04 /
-PLOG / +1.0000e-01 +5.9700e+04 +2.2000e+00 +1.2530e+04 /
-PLOG / +3.0000e-01 +4.1500e+05 +1.9600e+00 +1.3090e+04 /
-PLOG / +1.0000e+00 +1.3200e+07 +1.5400e+00 +1.4120e+04 /
-PLOG / +3.0000e+00 +9.3300e+08 +1.0200e+00 +1.5470e+04 /
-PLOG / +1.0000e+01 +1.0800e+11 +4.5000e-01 +1.7220e+04 /
-PLOG / +3.0000e+01 +2.1200e+12 +1.1000e-01 +1.8750e+04 /
-PLOG / +1.0000e+02 +2.2200e+12 +1.6000e-01 +1.9980e+04 /
-C3H8(+M)=C2H5+CH3(+M) +1.5500e+24 -2.0340e+00 +9.0388e+04 !! ref. SIVARAMAKRISHNAN ET AL., DX.DOI.ORG / 10.1021 / JP2006205 / / J. PHYS. CHEM. A 2011, 115, 3366-3379
-LOW / +4.7700e+77 -1.6670e+01 +1.0010e+05 /
-TROE / +8.1000e-01 +3.0910e+03 +1.2800e+02 +8.8290e+03 /
-N2 / +1.5000 / H2 / +2.0000 / CO / +2.0000 / CO2 / +3.0000 / H2O / +5.0000 /
-C2H6+H=C2H5+H2 1.700e+05 2.700 5740.92 !! ref. Chakraborty, Zhao, Lin, & Truhlar 2006 (Fit 500K-2000K)
-C2H6+O=C2H5+OH 3.170e+01 3.800 3130.98 !! ref. Huynh, Zhang, Truong 2008
-C2H5+OH=C2H4+H2O +4.6961e+18 -1.5805e+00 +7.9992e+03 !! N.J.LABBE, R.SIVARAMAKRISHNAN, S.J.KLIPPENSTEIN, PROC.COMBUST.INST. 35(2015) 447-455
-PLOG / +1.0000e-03 +1.2926e+19 -1.9600e+00 +2.7270e+02 /
-PLOG / +1.0000e-02 +1.2184e+19 -1.9533e+00 +2.3880e+02 /
-PLOG / +1.0000e-01 +4.1052e+19 -2.1007e+00 +6.2540e+02 /
-PLOG / +1.0000e+00 +7.9406e+22 -2.9892e+00 +3.8626e+03 /
-PLOG / +1.0000e+01 +2.7926e+24 -3.3287e+00 +7.7488e+03 /
-PLOG / +1.0000e+02 +4.6961e+18 -1.5805e+00 +7.9992e+03 /
-C2H5+OH=CH3+CH2OH +6.5044e+22 -2.4427e+00 +1.26466e+04 !! N.J.LABBE, R.SIVARAMAKRISHNAN, S.J.KLIPPENSTEIN, PROC.COMBUST.INST. 35(2015) 447-455
-PLOG / +1.0000e-03 +9.2017e+17 -1.2994e+00 +2.5046e+03 /
-PLOG / +1.0000e-02 +1.0981e+18 -1.3206e+00 +2.5694e+03 /
-PLOG / +1.0000e-01 +5.7367e+18 -1.5182e+00 +3.1848e+03 /
-PLOG / +1.0000e+00 +6.5278e+21 -2.3515e+00 +6.0227e+03 /
-PLOG / +1.0000e+01 +1.8799e+25 -3.2495e+00 +1.05762e+04 /
-PLOG / +1.0000e+02 +6.5044e+22 -2.4427e+00 +1.26466e+04 /
-C2H6+OH=C2H5+H2O 1.610e+06 2.220 740.92 !! ref. Krasnoperov & Michael 2004
-C2H6+S-CH2=C2H5+CH3 4.000e+13 0.000 -549.71
-C2H6+CH3=C2H5+CH4 8.430e+14 0.000 22256.21 !! Baulch 2005
-!# Reactions of N-C3H7
-N-C3H7+O=C2H5+CH2O 3.170e+13 0.030 -394.36
-N-C3H7+H(+M)=C3H8(+M) +3.6000e+13 +0.0000e+00 +0.0000e+00 !! ref. TSANG, W. J.PHYS.CHEM.REF.DATA 1988, 17, 887
-LOW / +3.0100e+48 -9.3200e+00 +5.8336e+03 /
-TROE / +4.9800e-01 +1.3140e+03 +1.3140e+03 +5.0000e+04 /
-H2/2/ H2O/6/ CH4/2/ CO/1.5/ CO2/2/ C2H6/3/ AR/0.7/
-N-C3H7+H=C3H6+H2 1.81E+12 0.000 0.0 !! ref. TSANG 1988
-N-C3H7+OH=C3H6+H2O 2.410e+13 0.000 0.00
-N-C3H7+CH3=C3H6+CH4 3.310e+12 0.000 -769.60 !! ref. Knyazev & Slagle 2001 - Total rate, Shafir, Slagle & Knyazev 2003 - Branching ratio
-C3H6+H=N-C3H7 +4.2200e+27 -4.3900e+00 +9.3458e+03 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727
-PLOG / +1.3000e-03 +7.9900e+81 -2.3161e+01 +2.2239e+04 /
-PLOG / +1.3000e-03 +1.8500e+26 -5.8300e+00 +3.8658e+03 /
-PLOG / +4.0000e-02 +4.2400e+68 -1.8427e+01 +1.9665e+04 /
-PLOG / +4.0000e-02 +2.8200e+30 -6.4900e+00 +5.4708e+03 /
-PLOG / +1.0000e+00 +1.0400e+49 -1.1500e+01 +1.5359e+04 /
-PLOG / +1.0000e+00 +3.7800e+28 -5.5700e+00 +5.6251e+03 /
-PLOG / +1.0000e+01 +6.2000e+41 -8.8920e+00 +1.4637e+04 /
-PLOG / +1.0000e+01 +1.4600e+25 -4.2800e+00 +5.2478e+03 /
-PLOG / +1.0000e+02 +4.2200e+27 -4.3900e+00 +9.3458e+03 /
-PLOG / +1.0000e+02 +1.0000e-10 +0.0000e+00 +0.0000e+00 /
-N-C3H7+O2=C3H6+HO2 +7.3700e+02 +2.7100e+00 +5.49647e+03 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +5.0500e+10 +2.0600e-02 +5.01905e+02 /
-PLOG / +1.0000e-01 +7.4700e+15 -1.4500e+00 +4.11290e+03 /
-PLOG / +1.0000e+00 +1.1800e+19 -2.3500e+00 +7.29953e+03 /
-PLOG / +1.0000e+01 +2.6300e+00 +3.4600e+00 +2.48117e+03 /
-PLOG / +1.0000e+02 +7.3700e+02 +2.7100e+00 +5.49647e+03 /
-C3H6+HO2=C3H6O1-2+OH +1.3000e+11 +5.4400e-01 +1.90592e+04 !! ref. GOLDSMITH ET AL., J. PHYS. CHEM. A 2012, 116, 3325-3346
-PLOG / +1.0000e-02 +4.7200e+04 +2.2900e+00 +1.23361e+04 /
-PLOG / +1.0000e-01 +1.0900e+05 +2.1800e+00 +1.25346e+04 /
-PLOG / +1.0000e+00 +4.6600e+07 +1.4200e+00 +1.40662e+04 /
-PLOG / +1.0000e+01 +1.9300e+12 +1.0700e-01 +1.73848e+04 /
-PLOG / +1.0000e+02 +1.3000e+11 +5.4400e-01 +1.90592e+04 /
-
-!# Reactions of C3H8
-C3H8+H=N-C3H7+H2 1.29E+04 2.930 5246
-DUPLICATE
-C3H8+H=N-C3H7+H2 1.47E+10 1.310 10300 !! SP WARNING !! SIVARAMAKRISHNAN ET AL., INT. J. CHEMICAL KINETIC 44.3 (2012): 194-205
-DUPLICATE
-C3H8+O=N-C3H7+OH 2.350e+00 4.090 2545.41 !! ref. Huynh, Zhang, Truong 2008
-C3H8+OH=N-C3H7+H2O 1.330e+08 1.590 1084.00 !! ref. SIVARAMAKRISHNAN ET AL., PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 107-114
-C3H8+CH3=N-C3H7+CH4 9.030e-01 3.650 7153.44
-C3H8+HO2=N-C3H7+H2O2 9.640e+03 2.600 13910.13 !! ref. Saxena, Peters & Williams 2007
-
-!#=========================================================================#
-!# #
-!# C1, C2, and C3 chemistry taken from #
-!# #
-!# "Experimental and Modeling Study of Shock-Tube Oxidation of Acetylene" #
-!# B. Eiteneer and M. Frenklach #
-!# Int. J. Chem. Kinet. 35, 391:414 (2003) #
-!# #
-!#=========================================================================#
-
-!# Reactions of C2H2
-C2H2(+M)=H2C2(+M) +8.000e+14 -5.200e-01 +5.075e+04 !! ref. Laskin & Wang 1999
-LOW / +2.450e+15 -6.400e-01 +4.970e+04 /
-CO / 1.5 / CO2 / 2.0 / CH4 / 2.0 / H2 / 2.0 / C2H4 / 2.5 / C2H2 / 2.5 / C2H6 / 3.0 / H2O / 6.0 /
-H2C2+O2=T-CH2+CO2 3.300e+12 0.000 0.00
-H2C2+O2=2HCO 1.000e+13 0.000 0.00 !! FROM USCII/A.LASKIN, H.WANG CHEM. PHYS. LETT. 30(1999) 43-49
-C2H2+S-CH2=C2H2+T-CH2 4.000e+13 0.000 0.00 !! ref. W. HACH ET AL. BER. BUNSENGES. PHYS. CHEM. 93, 165(1989)
-C2H2+S-CH2=C3H3+H 3.970e+15 -0.571 -4.85 !! ref. D Polino, SJ Klippenstein, LB Harding, Y Georgievskii, JPCA 117:12677 (2013).
- !! The products in Table 1 of Polino et al. are not C3H3+H.
- !! However, model of JA Miller, SJ Klippenstein, R Sivarmakrishnan, AW Jasper,
- !! J Zador, CF Goldsmith, MP Burke, NJ Labbe, P Glarborg uses the same rate
-C2H2+T-CH2=C3H3+H 1.2000e+13 0.000 6620.00 !! T Bohland, F Temps, HGg Wagner, PCI 21:841 (1986).
-P-C3H4+H=CH3+C2H2 +1.90000e+15 -2.90000e-01 +8.31000e+03 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-03 +2.44000e+10 +1.04000e+00 +3.98000e+03 /
-PLOG / +3.90000e-02 +3.90000e+10 +9.89000e-01 +4.11000e+03 /
-PLOG / +1.00000e+00 +3.46000e+12 +4.42000e-01 +5.46000e+03 /
-PLOG / +1.00000e+01 +1.72000e+14 -1.00000e-02 +7.13000e+03 /
-PLOG / +1.00000e+02 +1.90000e+15 -2.90000e-01 +8.31000e+03 /
-
-A-C3H4+H=CH3+C2H2 +1.37000e+17 -7.90000e-01 +1.76030e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-03 +1.23000e+08 +1.53000e+00 +4.73700e+03 /
-PLOG / +3.90000e-02 +2.72000e+09 +1.20000e+00 +6.83400e+03 /
-PLOG / +1.00000e+00 +1.26000e+20 -1.83000e+00 +1.50030e+04 /
-PLOG / +1.00000e+00 +1.23000e+04 +2.68000e+00 +6.33500e+03 /
-PLOG / +1.00000e+01 +1.68000e+16 -6.00000e-01 +1.47540e+04 /
-PLOG / +1.00000e+01 +3.31000e+08 +1.14000e+00 +8.88600e+03 /
-PLOG / +1.00000e+02 +1.37000e+17 -7.90000e-01 +1.76030e+04 /
-PLOG / +1.00000e+02 +1.28000e+06 +1.71000e+00 +9.77400e+03 /
-CH3+C2H2=S-C3H5 +1.42000e+42 -8.91000e+00 +2.22350e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-03 +1.78000e+42 -1.04000e+01 +1.36470e+04 /
-PLOG / +3.90000e-02 +4.32000e+37 -8.79000e+00 +1.35940e+04 /
-PLOG / +1.00000e+00 +1.19000e+44 -1.01900e+01 +1.87280e+04 /
-PLOG / +1.00000e+00 +8.49000e+35 -8.43000e+00 +1.23560e+04 /
-PLOG / +1.00000e+01 +6.02000e+43 -9.74000e+00 +2.05610e+04 /
-PLOG / +1.00000e+01 +3.04000e+32 -7.01000e+00 +1.23570e+04 /
-PLOG / +1.00000e+02 +1.42000e+42 -8.91000e+00 +2.22350e+04 /
-PLOG / +1.00000e+02 +1.69000e+27 -5.07000e+00 +1.16900e+04 /
-C2H2+CH3=T-C3H5 +3.80000e+36 -7.58000e+00 +3.13000e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-01 +6.80000e+20 -4.16000e+00 +1.80000e+04 /
-PLOG / +1.00000e+00 +4.99000e+22 -4.39000e+00 +1.88500e+04 /
-PLOG / +2.00000e+00 +6.00000e+23 -4.60000e+00 +1.95710e+04 /
-PLOG / +5.00000e+00 +7.31000e+25 -5.06000e+00 +2.11500e+04 /
-PLOG / +1.00000e+01 +9.30000e+27 -5.55000e+00 +2.29000e+04 /
-PLOG / +1.00000e+02 +3.80000e+36 -7.58000e+00 +3.13000e+04 /
-C2H2+CH3=A-C3H5 +3.80000e+44 -9.63000e+00 +3.76000e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-01 +8.20000e+53 -1.33200e+01 +3.32000e+04 /
-PLOG / +1.00000e+00 +2.68000e+53 -1.28200e+01 +3.57300e+04 /
-PLOG / +2.00000e+00 +3.64000e+52 -1.24600e+01 +3.61270e+04 /
-PLOG / +5.00000e+00 +1.04000e+51 -1.18900e+01 +3.64760e+04 /
-PLOG / +1.00000e+01 +4.40000e+49 -1.14000e+01 +3.67000e+04 /
-PLOG / +1.00000e+02 +3.80000e+44 -9.63000e+00 +3.76000e+04 /
-C2H2+C2H(+M)=N-C4H3(+M) +8.3000e+10 +8.9900e-01 -3.6300e+02
-LOW / +1.2400e+31 -4.7180e+00 +1.8710e+03 /
-TROE / +1.0000e+00 +1.0000e+02 +5.6130e+03 +1.3390e+04 /
-CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / C2H4 / +2.5000 / C2H2 / +2.5000 / C2H6 / +3.0000 / H2O / +6.0000 /
-C2H2+C2H(+M)=I-C4H3(+M) +8.3000e+10 +8.9900e-01 -3.6300e+02
-LOW / +1.2400e+31 -4.7180e+00 +1.8710e+03 /
-TROE / +1.0000e+00 +1.0000e+02 +5.6130e+03 +1.3390e+04 /
-CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H2 / +2.5000 / C2H4 / +2.5000 / C2H6 / +3.0000 / H2O / +6.0000 /
-C2H2+HCCO=C3H3+CO 1.000e+11 0.000 2999.52 !! JA Miller - estimate
-!# Reactions of C2H3
-C2H3+H2O2=C2H4+HO2 1.210e+10 0.000 -595.12
-C2H3+HCO=C2H4+CO 9.000e+13 0.000 0.00 !! ref. TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15
-C2H3+HCO=C2H3CHO 1.800e+13 0.000 0.00 !! estimate
-C2H3+CH3=C2H2+CH4 2.0500e+13 +0.0000e+00 +0.0000e+00 !! ref. A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224
-C2H3+C2H=C2H2+C2H2 3.000e+13 0.000 0.00
-! JA Miller, RE Mitchell, MD Smookte, RJ Kee, PCI 19:181 (1982).
-! JA Miller - estimate
-! DH = -97.3
-C2H3+T-CH2=A-C3H4+H 3.00E+13 0.000 0.0 !! JA Miller - estimate
-C2H3+C2H3=C3H3+CH3 1.80E+13 0.000 0.0 !! CJ Pope - estimate
-C3H6=C2H3+CH3 +2.1500e+64 -1.3400e+01 +1.3500e+05 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +1.8800e+78 -1.8700e+01 +1.3000e+05 /
-PLOG / +1.0000e-02 +1.6900e+59 -1.3600e+01 +1.1329e+05 /
-PLOG / +1.0000e-01 +8.7300e+76 -1.7900e+01 +1.3200e+05 /
-PLOG / +1.0000e-01 +2.0000e+60 -1.3700e+01 +1.1489e+05 /
-PLOG / +1.0000e+00 +5.8000e+75 -1.7200e+01 +1.3400e+05 /
-PLOG / +1.0000e+00 +6.7000e+54 -1.1800e+01 +1.1384e+05 /
-PLOG / +1.0000e+01 +8.1200e+71 -1.5800e+01 +1.3600e+05 /
-PLOG / +1.0000e+01 +1.0600e+47 -9.2700e+00 +1.1151e+05 /
-PLOG / +1.0000e+02 +2.1500e+64 -1.3400e+01 +1.3500e+05 /
-PLOG / +1.0000e+02 +7.2900e+38 -6.7000e+00 +1.0874e+05 /
-S-CH2+C2H4=C2H3+CH3 +7.3600e+29 -4.2800e+00 +2.3800e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +1.7700e+19 -1.9400e+00 +6.7900e+03 /
-PLOG / +1.0000e-02 +4.3000e+12 +1.9000e-01 -1.1041e+02 /
-PLOG / +1.0000e-01 +1.6800e+19 -1.8000e+00 +4.3100e+03 /
-PLOG / +1.0000e-01 +2.2600e+11 +5.4000e-01 +4.7810e+01 /
-PLOG / +1.0000e+00 +4.1600e+24 -3.1900e+00 +9.7600e+03 /
-PLOG / +1.0000e+00 +4.9200e+09 +1.0200e+00 +5.9977e+02 /
-PLOG / +1.0000e+01 +7.8900e+24 -3.0700e+00 +1.3900e+04 /
-PLOG / +1.0000e+01 +1.4700e+08 +1.3300e+00 +1.2284e+03 /
-PLOG / +1.0000e+02 +7.3600e+29 -4.2800e+00 +2.3800e+04 /
-PLOG / +1.0000e+02 +8.1100e+10 +5.5000e-01 +5.5065e+03 /
-S-CH2+C2H4=CC3H6 +2.7100e+50 -1.1200e+01 +1.6700e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +1.4400e+51 -1.3100e+01 +1.4200e+04 /
-PLOG / +1.0000e-02 +6.1600e+40 -1.0500e+01 +5.4281e+03 /
-PLOG / +1.0000e-01 +3.3800e+54 -1.3600e+01 +1.6500e+04 /
-PLOG / +1.0000e-01 +6.9300e+41 -1.0300e+01 +6.1889e+03 /
-PLOG / +1.0000e+00 +1.3500e+54 -1.3000e+01 +1.8900e+04 /
-PLOG / +1.0000e+00 +1.8100e+37 -8.5500e+00 +5.5210e+03 /
-PLOG / +1.0000e+01 +2.7300e+47 -1.0800e+01 +1.4200e+04 /
-PLOG / +1.0000e+01 +4.2600e+37 -8.3200e+00 +4.7702e+03 /
-PLOG / +1.0000e+02 +2.7100e+50 -1.1200e+01 +1.6700e+04 /
-PLOG / +1.0000e+02 +4.6800e+35 -7.3700e+00 +4.6891e+03 /
-S-CH2+C2H4=C3H6 +6.0700e+47 -9.8500e+00 +2.2100e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +4.8200e+57 -1.4300e+01 +1.7100e+04 /
-PLOG / +1.0000e-02 +1.1500e+45 -1.1100e+01 +6.1452e+03 /
-PLOG / +1.0000e-01 +3.8400e+59 -1.4400e+01 +1.8400e+04 /
-PLOG / +1.0000e-01 +1.8300e+45 -1.0700e+01 +6.6385e+03 /
-PLOG / +1.0000e+00 +2.1300e+58 -1.3500e+01 +2.0400e+04 /
-PLOG / +1.0000e+00 +1.3000e+40 -8.7700e+00 +5.8638e+03 /
-PLOG / +1.0000e+01 +8.4800e+52 -1.1600e+01 +2.0700e+04 /
-PLOG / +1.0000e+01 +2.2700e+32 -6.1400e+00 +4.3179e+03 /
-PLOG / +1.0000e+02 +6.0700e+47 -9.8500e+00 +2.2100e+04 /
-PLOG / +1.0000e+02 +1.2800e+24 -3.4900e+00 +2.5299e+03 /
-S-CH2+C2H4=A-C3H5+H +6.5100e+26 -3.5800e+00 +1.8900e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +8.2000e+19 -2.0600e+00 +1.1500e+03 /
-PLOG / +1.0000e-02 +1.0800e+07 +1.6200e+00 -3.1746e+03 /
-PLOG / +1.0000e-01 +2.2700e+21 -2.4400e+00 +2.6500e+03 /
-PLOG / +1.0000e-01 +1.3700e+05 +2.1500e+00 -3.7992e+03 /
-PLOG / +1.0000e+00 +4.4400e+35 -6.5500e+00 +1.3900e+04 /
-PLOG / +1.0000e+00 +3.8900e+14 -4.2000e-01 +1.2376e+03 /
-PLOG / +1.0000e+01 +1.1800e+28 -4.0900e+00 +1.4000e+04 /
-PLOG / +1.0000e+01 +2.4500e+10 +6.7000e-01 +7.5093e+02 /
-PLOG / +1.0000e+02 +6.5100e+26 -3.5800e+00 +1.8900e+04 /
-PLOG / +1.0000e+02 +1.8100e+02 +2.9700e+00 -7.4603e+02 /
-C3H6=CC3H6 +1.4500e+62 -1.3600e+01 +1.1000e+05 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +1.2600e+64 -1.5600e+01 +9.5000e+04 /
-PLOG / +1.0000e-02 +4.8400e+41 -9.6200e+00 +7.9528e+04 /
-PLOG / +1.0000e-01 +3.9400e+67 -1.6200e+01 +1.0100e+05 /
-PLOG / +1.0000e-01 +8.0700e+44 -1.0200e+01 +8.2671e+04 /
-PLOG / +1.0000e+00 +6.1400e+68 -1.6200e+01 +1.0600e+05 /
-PLOG / +1.0000e+00 +1.1500e+47 -1.0600e+01 +8.5502e+04 /
-PLOG / +1.0000e+01 +9.7000e+66 -1.5300e+01 +1.0900e+05 /
-PLOG / +1.0000e+01 +1.3300e+39 -7.9800e+00 +8.3303e+04 /
-PLOG / +1.0000e+02 +1.4500e+62 -1.3600e+01 +1.1000e+05 /
-PLOG / +1.0000e+02 +4.9700e+31 -5.6000e+00 +8.0987e+04 /
-CC3H6=A-C3H5+H +4.8200e+57 -1.1700e+01 +1.1800e+05 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +2.3300e+63 -1.4600e+01 +1.0300e+05 /
-PLOG / +1.0000e-02 +1.1200e+40 -8.3700e+00 +8.5836e+04 /
-PLOG / +1.0000e-01 +7.0300e+63 -1.4400e+01 +1.0700e+05 /
-PLOG / +1.0000e-01 +1.0600e+41 -8.3300e+00 +8.8499e+04 /
-PLOG / +1.0000e+00 +5.0700e+64 -1.4300e+01 +1.1200e+05 /
-PLOG / +1.0000e+00 +8.2300e+43 -8.8800e+00 +9.2907e+04 /
-PLOG / +1.0000e+01 +4.9200e+61 -1.3200e+01 +1.1500e+05 /
-PLOG / +1.0000e+01 +1.2700e+39 -7.3300e+00 +9.3401e+04 /
-PLOG / +1.0000e+02 +4.8200e+57 -1.1700e+01 +1.1800e+05 /
-PLOG / +1.0000e+02 +1.4500e+28 -4.0200e+00 +9.0995e+04 /
-CC3H6=C2H3+CH3 +7.8700e+62 -1.3100e+01 +1.2700e+05 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +8.3100e+64 -1.5100e+01 +1.1100e+05 /
-PLOG / +1.0000e-02 +1.5100e+49 -1.1000e+01 +9.9748e+04 /
-PLOG / +1.0000e-01 +8.2900e+64 -1.4700e+01 +1.1400e+05 /
-PLOG / +1.0000e-01 +1.0500e+45 -9.4600e+00 +9.9275e+04 /
-PLOG / +1.0000e+00 +1.0000e+70 -1.5700e+01 +1.2200e+05 /
-PLOG / +1.0000e+00 +3.3900e+50 -1.0600e+01 +1.0422e+05 /
-PLOG / +1.0000e+01 +1.6600e+67 -1.4600e+01 +1.2400e+05 /
-PLOG / +1.0000e+01 +1.7600e+47 -9.4300e+00 +1.0493e+05 /
-PLOG / +1.0000e+02 +7.8700e+62 -1.3100e+01 +1.2700e+05 /
-PLOG / +1.0000e+02 +1.8800e+39 -6.9300e+00 +1.0398e+05 /
-T-C3H5+H=C3H6 +1.1500e+50 -1.0400e+01 +2.3300e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +4.9600e+60 -1.5200e+01 +1.8000e+04 /
-PLOG / +1.0000e-02 +1.4900e+48 -1.2000e+01 +7.2033e+03 /
-PLOG / +1.0000e-01 +3.2000e+62 -1.5100e+01 +2.0100e+04 /
-PLOG / +1.0000e-01 +6.7600e+46 -1.1100e+01 +7.6299e+03 /
-PLOG / +1.0000e+00 +2.3100e+60 -1.4000e+01 +2.1900e+04 /
-PLOG / +1.0000e+00 +1.0900e+40 -8.6600e+00 +6.4478e+03 /
-PLOG / +1.0000e+01 +3.6900e+54 -1.2000e+01 +2.2100e+04 /
-PLOG / +1.0000e+01 +2.3800e+31 -5.7300e+00 +4.5060e+03 /
-PLOG / +1.0000e+02 +1.1500e+50 -1.0400e+01 +2.3300e+04 /
-PLOG / +1.0000e+02 +5.6900e+25 -3.8300e+00 +3.2504e+03 /
-T-C3H5+H=A-C3H5+H +2.2800e+29 -4.1200e+00 +2.0900e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +2.1100e+17 -1.0800e+00 +1.2900e+03 /
-PLOG / +1.0000e-02 +6.4100e+03 +2.6100e+00 -3.7784e+03 /
-PLOG / +1.0000e-01 +9.0500e+29 -4.9100e+00 +8.5400e+03 /
-PLOG / +1.0000e-01 +5.1900e+14 -3.0000e-01 +1.0904e+03 /
-PLOG / +1.0000e+00 +2.9800e+30 -4.7900e+00 +1.2000e+04 /
-PLOG / +1.0000e+00 +8.1700e+11 +4.9000e-01 +1.1846e+03 /
-PLOG / +1.0000e+01 +8.2200e+28 -4.1400e+00 +1.5400e+04 /
-PLOG / +1.0000e+01 +2.7900e+09 +1.0900e+00 +1.1875e+03 /
-PLOG / +1.0000e+02 +2.2800e+29 -4.1200e+00 +2.0900e+04 /
-PLOG / +1.0000e+02 +6.7500e+03 +2.7000e+00 +3.7380e+02 /
-T-C3H5+H=C2H3+CH3 +3.1500e+32 -4.8300e+00 +2.6000e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +3.3100e+16 -6.9000e-01 +5.2000e+03 /
-PLOG / +1.0000e-02 +8.0400e+13 -1.4000e-01 +1.1500e+03 /
-PLOG / +1.0000e-01 +9.0400e+16 -8.1000e-01 +4.8000e+03 /
-PLOG / +1.0000e-01 +7.1700e+10 +6.7000e-01 +6.7380e+02 /
-PLOG / +1.0000e+00 +2.0100e+24 -2.8600e+00 +1.0900e+04 /
-PLOG / +1.0000e+00 +9.9700e+08 +1.3600e+00 +1.5964e+03 /
-PLOG / +1.0000e+01 +2.7500e+26 -3.3100e+00 +1.5800e+04 /
-PLOG / +1.0000e+01 +7.4100e+07 +1.5700e+00 +2.1088e+03 /
-PLOG / +1.0000e+02 +3.1500e+32 -4.8300e+00 +2.6000e+04 /
-PLOG / +1.0000e+02 +2.7000e+12 +3.2000e-01 +6.7918e+03 /
-S-C3H5+H=C3H6 +1.4200e+14 -6.0000e-02 +2.4000e+01 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +5.8200e+56 -1.4280e+01 +1.6407e+04 /
-PLOG / +1.0000e-02 +1.9500e+45 -1.1400e+01 +6.3090e+03 /
-PLOG / +1.0000e-01 +1.2400e+62 -1.5220e+01 +1.9112e+04 /
-PLOG / +1.0000e-01 +2.6500e+48 -1.1750e+01 +7.5840e+03 /
-PLOG / +1.0000e+00 +3.7700e+60 -1.4240e+01 +2.0603e+04 /
-PLOG / +1.0000e+00 +4.2800e+42 -9.5400e+00 +6.7890e+03 /
-PLOG / +1.0000e+01 +9.1000e+56 -1.2740e+01 +2.2284e+04 /
-PLOG / +1.0000e+01 +4.4400e+34 -6.7900e+00 +5.1700e+03 /
-PLOG / +1.0000e+02 +6.3900e+49 -1.0350e+01 +2.1902e+04 /
-PLOG / +1.0000e+02 +5.1100e+26 -4.1300e+00 +3.3130e+03 /
-PLOG / +1.0000e+03 +1.4200e+14 -6.0000e-02 +2.4000e+01 /
-PLOG / +1.0000e+03 +4.4200e+11 +6.5000e-01 -3.0600e+02 /
-S-C3H5+H=A-C3H5+H +3.7400e+28 -3.9200e+00 +1.8561e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +3.4700e+16 -8.4000e-01 +7.1100e+02 /
-PLOG / +1.0000e-02 +4.5300e+02 +2.9400e+00 -4.3420e+03 /
-PLOG / +1.0000e-01 +1.4700e+21 -2.2600e+00 +3.1800e+03 /
-PLOG / +1.0000e-01 +3.3100e+11 +5.9000e-01 -7.4900e+02 /
-PLOG / +1.0000e+00 +1.7500e+30 -4.8200e+00 +1.0284e+04 /
-PLOG / +1.0000e+00 +1.5900e+13 +1.6000e-01 +9.6300e+02 /
-PLOG / +1.0000e+01 +7.2300e+28 -4.1700e+00 +1.3614e+04 /
-PLOG / +1.0000e+01 +1.2400e+10 +9.8000e-01 +8.4200e+02 /
-PLOG / +1.0000e+02 +3.7400e+28 -3.9200e+00 +1.8561e+04 /
-PLOG / +1.0000e+02 +1.3600e+06 +2.0600e+00 +4.4700e+02 /
-S-C3H5+H=C2H3+CH3 +9.7200e+30 -4.4400e+00 +2.2834e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +1.4300e+16 -5.9000e-01 +4.5730e+03 /
-PLOG / +1.0000e-02 +4.3100e+13 -1.0000e-02 +4.3500e+02 /
-PLOG / +1.0000e-01 +1.7600e+15 -3.1400e-01 +3.0870e+03 /
-PLOG / +1.0000e-01 +9.2100e+13 -2.2000e-01 +7.8200e+02 /
-PLOG / +1.0000e+00 +2.0900e+22 -2.3400e+00 +8.1570e+03 /
-PLOG / +1.0000e+00 +9.2400e+09 +1.1200e+00 +8.4400e+02 /
-PLOG / +1.0000e+01 +1.7600e+25 -3.0100e+00 +1.3177e+04 /
-PLOG / +1.0000e+01 +4.4000e+08 +1.4100e+00 +1.3510e+03 /
-PLOG / +1.0000e+02 +9.7200e+30 -4.4400e+00 +2.2834e+04 /
-PLOG / +1.0000e+02 +6.4600e+12 +2.2000e-01 +5.4690e+03 /
-C2H3+CH3=A-C3H5+H +5.1600e+28 -4.0300e+00 +2.3800e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +4.1200e+29 -4.9500e+00 +8.0000e+03 /
-PLOG / +1.0000e-02 +5.7300e+15 -7.7000e-01 +1.1959e+03 /
-PLOG / +1.0000e-01 +4.8600e+30 -5.0300e+00 +1.1300e+04 /
-PLOG / +1.0000e-01 +2.0600e+13 -7.4000e-02 +1.4287e+03 /
-PLOG / +1.0000e+00 +5.3000e+29 -4.5700e+00 +1.4400e+04 /
-PLOG / +1.0000e+00 +4.4800e+10 +6.0000e-01 +1.4216e+03 /
-PLOG / +1.0000e+01 +1.3200e+30 -4.5400e+00 +1.9300e+04 /
-PLOG / +1.0000e+01 +4.1000e+06 +1.7100e+00 +1.0569e+03 /
-PLOG / +1.0000e+02 +5.1600e+28 -4.0300e+00 +2.3800e+04 /
-PLOG / +1.0000e+02 +1.3700e-01 +3.9100e+00 -3.5355e+02 /
-C3H6=A-C3H5+H +8.0500e+56 -1.1500e+01 +1.2200e+05 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / +1.0000e-02 +9.1600e+74 -1.7600e+01 +1.2000e+05 /
-PLOG / +1.0000e-02 +2.9800e+54 -1.2300e+01 +1.0120e+05 /
-PLOG / +1.0000e-01 +1.7300e+70 -1.6000e+01 +1.2000e+05 /
-PLOG / +1.0000e-01 +1.3700e+43 -8.8700e+00 +9.6365e+04 /
-PLOG / +1.0000e+00 +1.0800e+71 -1.5900e+01 +1.2486e+05 /
-PLOG / +1.0000e+00 +6.2800e+42 -8.5100e+00 +9.8004e+04 /
-PLOG / +1.0000e+01 +6.4000e+65 -1.4200e+01 +1.2500e+05 /
-PLOG / +1.0000e+01 +4.7300e+35 -6.2600e+00 +9.5644e+04 /
-PLOG / +1.0000e+02 +8.0500e+56 -1.1500e+01 +1.2200e+05 /
-PLOG / +1.0000e+02 +4.3400e+28 -4.0600e+00 +9.3114e+04 /
-C3H6=A-C3H4+H2 3.00E+13 0.000 80000 !! JA Miller - estimate
-!# Reactions of C2O
-C2O+M=>C+CO+M 2.0000e+15 +0.0000e+00 +4.4200e+04 !! ref. G. FRIEDRICHS ET AL. Z. PHYS. CHEM. 203(1998) 1-14
-C2O+H=CH+CO 1.3000e+13 +0.0000e+00 +0.0000e+00 !! ref. W. BAUER ET AL. BER. BUNSENGES. PHYS. CHEM. 89(1985) 340
-C2O+O=CO+CO 5.2000e+13 +0.0000e+00 +0.0000e+00 !! ref. W. BAUER ET AL. BER. BUNSENGES. PHYS. CHEM. 89(1985) 340
-C2O+OH=>CO+CO+H 2.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-C2O+O2=>CO+CO+O 1.0000e+13 +0.0000e+00 +2.6000e+03 !! ref. K.H. BECKER ET AL. J. PHOTOCHEM. PHOTOBIOL. A, 64(1992) 1-14; D.G. WILLIAMSON K.D. BAYES JACS 89
-C2O+O2=CO+CO2 1.0000e+13 +0.0000e+00 +2.6000e+03 !! ref. K.H. BECKER ET AL. J. PHOTOCHEM. PHOTOBIOL. A, 64(1992) 1-14; D.G. WILLIAMSON K.D. BAYES JACS 89
-!# Reactions of HCCO
-HCCO+CH3=C2H4+CO 5.000e+13 0.000 0.00
-HCCO+OH=C2O+H2O 3.000e+13 0.000 0.00
-HCCO+OH=2HCO 1.000e+13 0.000 0.00
-!# Reactions of CH2CO
-CH2CO+OH=CH2OH+CO +3.5000e+07 +1.4100e+00 -1.2490e+03
-DUPLICATE
-CH2CO+OH=CH2OH+CO +4.0900e+06 +1.7600e+00 +2.0880e+03
-DUPLICATE
-
-CH2CO+S-CH2=C2H4+CO 1.600e+14 0.000 0.00 !! from NUIG 1.1, WKM CALCULATION; CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT
-CH2CO+T-CH2=C2H4+CO 1.000e+12 0.000 0.00
-CH2CO+T-CH2=HCCO+CH3 3.600e+13 0.000 10999.04
-CH2CO+CH3=C2H5+CO 4.769e+04 2.312 9468.00 !! from NUIG 1.1, WKM CALCULATION; CHEMICALLY ACTIVATED, APPEARS PRESSURE INDEPENDANT
-!# Reactions of CH2CHO
-CH2CHO+CH3=C2H5+HCO 4.900e+14 -0.500 0.00
-!# Reactions of C2H4
-C2H4+C2H=C4H4+H 1.200e+13 0.000 0.00 !! analogy to C2H2+C2H=C4H2+H, rate Tsang and Hampson, 86
-C2H4+O2=C2H3+HO2 4.220e+13 0.000 62100.86
-C2H4+O2=>CH3+CO2+H 4.900e+12 0.420 75800.67 !! ref. Wang 2001
-!# Reactions of C2H5
-C2H5+HCO=C2H6+CO 1.200e+14 0.000 0.00
-C2H5+HO2=C2H6+O2 3.000e+11 0.000 0.00
-C2H5+HO2=C2H4+H2O2 6.2000e+12 +0.0000e+00 +0.0000e+00 !! ref. W.LUDWIG, B.BRANDT, G.FRIEDRICHS, F.TEMPS, J.PHYS.CHEM.A, 110(2006) 3330-3337, 80
-C2H5+HO2=C2H5O+OH 3.100e+13 0.000 0.00 !! ref. Ludwig et al. 2006
-C2H6+HO2=C2H5+H2O2 2.610e+02 3.370 15913.00 !! ref. Carstensen & Dean 2005
-!# Reactions of C3H2
-S-C3H2+M=C3H2+M 1.000e+13 0.000 0.00
-S-C3H2+H=S-H2CCC+H 1.000e+13 0.000 0.00
-S-H2CCC+O2=CO2+C2H2 1.000e+13 0.000 0.00
-C3H2+O=>CO+H+C2H +1.00000000E+014 +0.00000000E+000 +0.00000000E+000 !! FROM ANL MODEL
-C3H2+OH=C2H2+HCO 5.0000e+13 +0.0000e+00 +0.0000e+00 !! FROM ANL MODEL...
-C3H2+OH=>C2H2+H+CO +1.8440e+23 -2.6000e+00 +1.57693e+04 !! FROM ANL MODEL...
-PLOG / +3.9500e-02 +5.8150e+21 -2.2000e+00 +1.34332e+04 /
-PLOG / +1.0000e+00 +3.5340e+22 -2.4000e+00 +1.46827e+04 /
-PLOG / +1.0000e+01 +1.8440e+23 -2.6000e+00 +1.57693e+04 /
-C3H2+O2=HCCO+CO+H 1.250e+11 0.000 999.04
-C3H2+CH=C4H2+H 5.000e+13 0.000 0.00
-C3H2+T-CH2=N-C4H3+H 5.000e+13 0.000 0.00
-
-!# Reactions of C3H2O
-!!C2H+HCO=C3H2O 5.000e+13 0.000 0.00
-!!C3H2O+H=C2H2+HCO 3.460e+12 0.440 5463.67
-!# Taken from CH3CHO
-!!C3H2O+H=>C2H+CO+H2 2.050e+09 1.160 2404.40
-!!C3H2O+O=>C2H+CO+OH 2.920e+12 0.000 1809.27
-!!C3H2O+O2=>C2H+CO+HO2 3.010e+13 0.000 39149.14
-!!C3H2O+OH=>C2H+CO+H2O 2.340e+10 0.730 -1113.77
-!!C3H2O+HO2=>C2H+CO+H2O2 3.010e+12 0.000 11924.00
-!!C3H2O+CH3=>C2H+CO+CH4 2.720e+06 1.770 5920.17
-
-C3H3=C3H2+H +3.380e+27 -3.330e+00 +1.045e+05 !! ref. KLIPPENSTEIN ET AL., J. PHYS. CHEM. A 2015, 119, 7780-7791
-PLOG / +1.000e-03 +2.100e+37 -7.680e+00 +1.054e+05 /
-PLOG / +3.000e-03 +3.940e+39 -8.140e+00 +1.057e+05 /
-PLOG / +1.000e-02 +5.430e+41 -8.530e+00 +1.066e+05 /
-PLOG / +3.000e-02 +6.970e+42 -8.650e+00 +1.076e+05 /
-PLOG / +1.000e-01 +1.190e+43 -8.520e+00 +1.084e+05 /
-PLOG / +3.000e-01 +2.690e+42 -8.180e+00 +1.089e+05 /
-PLOG / +1.000e+00 +6.460e+40 -7.550e+00 +1.089e+05 /
-PLOG / +3.000e+00 +3.490e+38 -6.780e+00 +1.085e+05 /
-PLOG / +1.000e+01 +1.700e+35 -5.710e+00 +1.076e+05 /
-PLOG / +3.000e+01 +4.430e+31 -4.590e+00 +1.062e+05 /
-PLOG / +1.000e+02 +3.380e+27 -3.330e+00 +1.045e+05 /
-C3H3+H=C3H2+H2 2.140e+05 +2.520e+00 +7.4530e+03 !! ref. J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2692.
-C3H3+H=S-C3H2+H2 3.311e+13 +1.950e-01 +1.7579e+04 !! ref. J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2692.
-PLOG / +3.950e-02 +2.951e+09 +1.280e+00 +1.3474e+04 /
-PLOG / +1.000e+00 +1.097e+10 +1.130e+00 +1.3929e+04 /
-PLOG / +1.000e+01 +3.311e+13 +1.950e-01 +1.7579e+04 /
-C3H3+H=S-H2CCC+H2 +1.000e+18 -1.230e+00 +1.5111e+04 !! ref. J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2692.
-PLOG / +3.950e-02 +2.692e+09 +1.050e+00 +5.371e+03 /
-PLOG / +1.000e+00 +2.884e+13 -3.000e-02 +9.448e+03 /
-PLOG / +1.000e+01 +1.000e+18 -1.230e+00 +1.5111e+04 /
-C3H3+H=C3H2C+H2 +7.244e+09 +6.060e-01 +1.8356e+04 !! ref. J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2692.
-PLOG / +3.950e-02 +1.072e+07 +1.370e+00 +1.5557e+04 /
-PLOG / +1.000e+00 +1.349e+07 +1.340e+00 +1.556e+04 /
-PLOG / +1.000e+01 +7.244e+09 +6.060e-01 +1.8356e+04 /
-C3H2C+O2=C2H2+CO2 +1.000e+13 +0.000e+00 +0.000e+00 !! ref. J. A. MILLER & S. J. KLIPPENSTEIN, JPCA, 2003, 107, 2680-2692.
-C3H3=C3H2C+H +4.700e+20 -1.960e+00 +9.032e+04 !! ref. KLIPPENSTEIN ET AL., J. PHYS. CHEM. A 2015, 119, 7780-7791
-PLOG / +1.000e-03 +4.400e+42 -9.050e+00 +9.628e+04 /
-PLOG / +3.000e-03 +3.820e+41 -8.610e+00 +9.648e+04 /
-PLOG / +1.000e-02 +9.710e+39 -8.030e+00 +9.646e+04 /
-PLOG / +3.000e-02 +1.330e+38 -7.390e+00 +9.615e+04 /
-PLOG / +1.000e-01 +4.770e+35 -6.590e+00 +9.549e+04 /
-PLOG / +3.000e-01 +1.370e+33 -5.790e+00 +9.460e+04 /
-PLOG / +1.000e+00 +1.330e+30 -4.870e+00 +9.341e+04 /
-PLOG / +3.000e+00 +2.070e+27 -4.010e+00 +9.221e+04 /
-PLOG / +1.000e+01 +2.490e+24 -3.130e+00 +9.095e+04 /
-PLOG / +3.000e+01 +2.150e+22 -2.490e+00 +9.029e+04 /
-PLOG / +1.000e+02 +4.700e+20 -1.960e+00 +9.032e+04 /
-
-C3H3+H=P-C3H4 +5.350e+23 -3.150e+00 +3.261e+03 !! ref. MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !SP_
-PLOG / +3.950e-02 +1.820e+36 -7.360e+00 +6.039e+03 / !! A/2 adopted from NUIG 1.1
-PLOG / +1.000e+00 +3.980e+29 -5.060e+00 +4.861e+03 / !! A/2 adopted from NUIG 1.1
-PLOG / +1.000e+01 +5.350e+24 -3.150e+00 +3.261e+03 / !! A/2 adopted from NUIG 1.1
-CC3H4=P-C3H4 +1.660e+37 -7.240e+00 +4.8013e+04 !! ref. MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692
-PLOG / +3.950e-02 +2.512e+50 -1.182e+01 +5.0914e+04 /
-PLOG / +1.000e+00 +1.230e+37 -7.510e+00 +4.5551e+04 /
-PLOG / +1.000e+01 +1.660e+37 -7.240e+00 +4.8013e+04 /
-CC3H4=A-C3H4 +5.012e+35 -6.870e+00 +5.1298e+04 !! ref. MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692
-PLOG / +3.950e-02 +9.772e+43 -9.970e+00 +5.6007e+04 /
-PLOG / +1.000e+00 +2.512e+26 -4.560e+00 +4.3922e+04 /
-PLOG / +1.000e+01 +5.012e+35 -6.870e+00 +5.1298e+04 /
-C3H3+H=CC3H4 +3.236e+18 -2.050e+00 +2.053e+03 !! ref. MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692
-PLOG / +3.950e-02 +8.9130e+112 -2.826e+01 +8.3611e+04 /
-PLOG / +1.000e+00 +1.072e+21 -2.950e+00 +2.687e+03 /
-PLOG / +1.000e+01 +3.236e+18 -2.050e+00 +2.053e+03 /
-C3H3+H=A-C3H4 +4.350e+23 -3.200e+00 +3.255e+03 !! ref. MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692 !SP_
-PLOG / +3.950e-02 +1.700e+36 -7.410e+00 +6.337e+03 / !! A/2 adopted from NUIG 1.1
-PLOG / +1.000e+00 +1.580e+29 -5.000e+00 +4.711e+03 / !! A/2 adopted from NUIG 1.1
-PLOG / +1.000e+01 +4.350e+23 -3.200e+00 +3.255e+03 / !! A/2 adopted from NUIG 1.1
-
-P-C3H4+O=C2H3+HCO +2.4000e+13 -2.1900e-01 +4.2600e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e-01 +1.2000e+12 +9.0000e-02 +1.7700e+03 /
-PLOG / +1.0000e+00 +2.4000e+12 -1.2000e-02 +1.9500e+03 /
-PLOG / +1.0000e+01 +1.2000e+12 +1.2900e-01 +2.8300e+03 /
-PLOG / +3.0000e+01 +2.4000e+13 -2.1900e-01 +4.2600e+03 /
-P-C3H4+O=>C2H2+CO+H2 +4.7800e+19 -2.5100e+00 +5.9500e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e-01 +8.1100e+22 -3.5400e+00 +5.0000e+03 /
-PLOG / +1.0000e+00 +8.4500e+22 -3.5400e+00 +5.0200e+03 /
-PLOG / +1.0000e+01 +5.3700e+21 -3.1300e+00 +5.7200e+03 /
-PLOG / +3.0000e+01 +4.7800e+19 -2.5100e+00 +5.9500e+03 /
-P-C3H4+O=C2H3CHO +3.1600e+31 -6.0000e+00 +7.7100e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e+00 +4.7800e+44 -1.1100e+01 +1.1800e+04 /
-PLOG / +1.0000e+01 +8.9100e+32 -6.6900e+00 +7.5100e+03 /
-PLOG / +3.0000e+01 +3.1600e+31 -6.0000e+00 +7.7100e+03 /
-P-C3H4+O=CH3CHCO +1.1700e+29 -5.2900e+00 +6.9000e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e+00 +5.0100e+29 -6.2100e+00 +6.3200e+03 /
-PLOG / +1.0000e+01 +4.7800e+35 -7.5200e+00 +8.2800e+03 /
-PLOG / +3.0000e+01 +1.1700e+29 -5.2900e+00 +6.9000e+03 /
-P-C3H4+O=CH3CCO+H +6.0200e+09 +9.9600e-01 +3.5700e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e-01 +3.8000e+10 +7.1200e-01 +2.8900e+03 /
-PLOG / +1.0000e+00 +1.9000e+10 +8.0300e-01 +2.8500e+03 /
-PLOG / +1.0000e+01 +3.0200e+10 +7.7300e-01 +3.3300e+03 /
-PLOG / +3.0000e+01 +6.0200e+09 +9.9600e-01 +3.5700e+03 /
-P-C3H4+O=C3H3O+H +3.8000e+08 +1.2600e+00 +5.2200e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e-01 +7.5800e+06 +1.7100e+00 +2.9500e+03 /
-PLOG / +1.0000e+00 +1.9000e+06 +1.8900e+00 +2.7400e+03 /
-PLOG / +1.0000e+01 +6.0200e+06 +1.7500e+00 +3.4900e+03 /
-PLOG / +3.0000e+01 +3.8000e+08 +1.2600e+00 +5.2200e+03 /
-P-C3H4+O=C2H3CO+H +3.0200e+06 +1.8100e+00 +4.3100e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e-01 +1.5100e+08 +1.3000e+00 +4.0200e+03 /
-PLOG / +1.0000e+00 +1.5100e+05 +2.1600e+00 +2.3400e+03 /
-PLOG / +1.0000e+01 +1.2000e+06 +1.9200e+00 +3.3100e+03 /
-PLOG / +3.0000e+01 +3.0200e+06 +1.8100e+00 +4.3100e+03 /
-C3H3+OH=C2H3+HCO +2.2900e+36 -6.2500e+00 +2.4100e+04 !! ref. VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015
-PLOG / +1.0000e-01 +1.07088e+19 -1.6500e+00 +4.4700e+03 /
-PLOG / +1.0000e+00 +1.09582e+19 -1.6500e+00 +4.6280e+03 /
-PLOG / +1.0000e+01 +4.56815e+25 -3.4100e+00 +1.2090e+04 /
-PLOG / +3.0000e+01 +2.29000e+36 -6.2500e+00 +2.4100e+04 /
-C3H3+OH=>H2+C2H2+CO +5.4900e+18 -1.8000e+00 +2.7570e+03 !! ref. VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015
-PLOG / +1.0000e-01 +9.7700e+17 -1.6000e+00 +1.8500e+03 /
-PLOG / +1.0000e+00 +1.5100e+20 -2.2000e+00 +3.9920e+03 /
-PLOG / +1.0000e+01 +1.7800e+29 -4.6100e+00 +1.3931e+04 /
-PLOG / +3.0000e+01 +5.4900e+18 -1.8000e+00 +2.7570e+03 /
-C3H3+OH=C2H4+CO +1.77722e+35 -6.8600e+00 +6.2250e+03 !! ref. VANUZZO, BALUCANI, LEONORI, STRANGES, FALCINELLI, BERGEAT, CASAVECCHIA, GIMONDI, CAVALLOTTI, J. PHYS. CHEM. LETT. 2016, 7, 1010-1015
-PLOG / +1.0000e-01 +1.25817e+23 -3.4600e+00 +3.9500e+02 /
-PLOG / +1.0000e+00 +3.30934e+29 -5.2400e+00 +5.0510e+03 /
-!!PLOG / +1.0000e+01 +3.79963e+13 -1.0100e+00 -1.4160e+04 / !! bad activation energy, rate coefficient exceeds the collision limit in the temperature range 300K-500K
-PLOG / +3.0000e+01 +1.77722e+35 -6.8600e+00 +6.2250e+03 /
-C2H3+CO=C2H3CO +1.51000e+11 +0.00000e+00 +4.81000e+03 !! ref. TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15
-
-C3H3+HO2=C3H3O+OH +1.64000e+04 +2.74000e+00 +1.14440e+03 !! ANALOGY WITH A-C3H5+HO2
-PLOG / +1.00000e-02 +1.02000e+13 -1.5800e-01 -1.41700e+03 /
-PLOG / +1.00000e-01 +4.98000e+14 -6.4200e-01 -3.49100e+02 /
-PLOG / +1.00000e+00 +7.77000e+17 -1.52000e+00 +2.37920e+03 /
-PLOG / +1.00000e+01 +2.93000e+15 -6.8400e-01 +3.61530e+03 /
-PLOG / +1.00000e+02 +1.64000e+04 +2.74000e+00 +1.14440e+03 /
-C3H3+HO2=C3H3O2H +4.73000e+25 -4.13000e+00 +2.92380e+03 !! ANALOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.91000e+31 -7.23000e+00 +1.33620e+03 /
-PLOG / +1.0000e-01 +6.31000e+42 -1.03000e+01 +5.56890e+03 /
-PLOG / +1.00000e+00 +1.03000e+45 -1.06000e+01 +7.85150e+03 /
-PLOG / +1.00000e+01 +2.79000e+37 -7.92000e+00 +6.49790e+03 /
-PLOG / +1.00000e+02 +4.73000e+25 -4.13000e+00 +2.92380e+03 /
-C3H3+HO2=C2HCHO+H2O +5.0700e-05 +4.59000e+00 +9.27500e+02 !! ANALOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.09000e+00 +3.01000e+00 -3.42110e+03 /
-PLOG / +1.0000e-01 +6.35000e+01 +2.50000e+00 -2.34140e+03 /
-PLOG / +1.00000e+00 +6.05000e+05 +1.39000e+00 +5.95100e+02 /
-PLOG / +1.00000e+01 +3.10000e+05 +1.59000e+00 +2.67760e+03 /
-PLOG / +1.00000e+02 +5.0700e-05 +4.59000e+00 +9.27500e+02 /
-C3H3O2H=C2HCHO+H2O +1.48000e+16 -1.12000e+00 +4.59493e+04 !! ANALOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.99000e+50 -1.27000e+01 +5.35319e+04 /
-PLOG / +1.0000e-01 +4.72000e+47 -1.15000e+01 +5.43609e+04 /
-PLOG / +1.00000e+00 +1.50000e+40 -8.84000e+00 +5.31792e+04 /
-PLOG / +1.00000e+01 +2.54000e+28 -5.00000e+00 +4.99194e+04 /
-PLOG / +1.00000e+02 +1.48000e+16 -1.12000e+00 +4.59493e+04 /
-C3H3O=>C2HCHO+H +2.57000e+20 -2.06000e+00 +2.20401e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325 3346
-PLOG / +1.0000e-03 +3.00000e+15 -2.31000e+00 +1.46679e+04 /
-PLOG / +1.0000e-02 +1.50000e+22 -3.96000e+00 +1.82830e+04 /
-PLOG / +1.0000e-01 +1.95000e+23 -3.99000e+00 +1.91433e+04 /
-PLOG / +1.00000e+00 +1.15000e+25 -4.24000e+00 +2.03112e+04 /
-PLOG / +1.00000e+01 +1.76000e+28 -4.89000e+00 +2.27652e+04 /
-PLOG / +1.00000e+02 +1.41000e+27 -4.28000e+00 +2.37706e+04 /
-PLOG / +1.00000e+03 +2.57000e+20 -2.06000e+00 +2.20401e+04 /
-C2HCHO=C2H2+CO +2.51000e+14 +0.00000e+00 +6.80000e+04
-C2H+HCO=C2HCHO +1.00000e+13 +0.00000e+00 +0.00000e+00
-C2HCHO+OH=>H2O+CO+C2H +3.73000e+04 +2.60000e+00 -2.30000e+03 !! LLNL
-C2HCHO+O=>OH+CO+C2H +5.94000e+12 +0.00000e+00 +1.86800e+03 !! LLNL
-C2HCHO+HO2=>H2O2+CO+C2H +9.40000e+03 +2.70000e+00 +1.15200e+04 !! LLNL
-C2HCHO+O2=>HO2+CO+C2H +3.01000e+13 +0.00000e+00 +3.91500e+04 !! ref. BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21
-
-C3H3+O=CH2O+C2H 2.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C3H3+O=C2HCHO+H 1.4000e+14 +0.0000e+00 +0.0000e+00 !! refs. BASED ON RECOMMENDATION FROM SLAGLE ET AL., PROCI 23(1991), 115-121
- !! Lee, Nam & Choi 2006
- !! Kwon, Nam, Youn, Joo, Lee, & Choi 2006
-C3H3+O2=CH2CO+HCO 1.700e+05 1.700 1500.96 !! ref. DAVID K. HAHN,FARADAY DISCUSS., 2002, 119, 79-100
-P-C3H4+O2=C3H3+HO2 3.000e+13 0.000 42600.00 !! from NUIG 1.1
-A-C3H4+O2=C3H3+HO2 4.000e+13 0.000 41320.00 !! from NUIG 1.1
-A-C3H4+O2=>CH2O+CH2CO 5.000e+13 0.000 41000.00 !! from NUIG 1.1
-P-C3H4+O2=>HCO+CH3CO 2.000e+13 0.000 41000.00 !! from NUIG 1.1
-C3H3+HCO=A-C3H4+CO 2.500e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C3H3+HCO=P-C3H4+CO 2.500e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C2H5+C2H=C3H3+CH3 1.810e+13 0.000 0.00 !! ref. TSANG, W.; HAMPSON, R.F., J. PHYS. CHEM. REF. DATA 15, 1087(1986)
-C3H3+CH=N-C4H3+H 7.000e+13 0.000 0.00 !! JAM estimate
-C3H3+T-CH2=C4H4+H 5.000e+13 0.000 0.00 !! close to JAM estimate, JA Miller - estimate (8.00E+13)
-C3H3+HCCO=C4H4+CO 2.500e+13 0.000 0.00 !! same as NUIG, ref. unclear
-!# Reactions of C3H4
-A-C3H4=P-C3H4 +4.786e+48 -1.000e+01 +8.8685e+04 !! ref. MILLER AND KLIPPENSTEIN, J. PHYS. CHEM. A 2003, 107, 2680-2692
-PLOG / +3.950e-02 +6.040e+53 -1.220e+01 +8.4300e+04 /
-PLOG / +1.000e+00 +7.762e+39 -7.800e+00 +7.8446e+04 /
-PLOG / +1.000e+01 +4.786e+48 -1.000e+01 +8.8685e+04 /
-
-A-C3H4+H=P-C3H4+H +1.02000e+24 -2.67000e+00 +1.55520e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-03 +8.49000e+10 +8.90000e-01 +2.50300e+03 /
-PLOG / +3.90000e-02 +1.48000e+13 +2.60000e-01 +4.10300e+03 /
-PLOG / +1.00000e+00 +2.48000e+15 -3.30000e-01 +6.43600e+03 /
-PLOG / +1.00000e+01 +2.35000e+25 -3.23000e+00 +1.31650e+04 /
-PLOG / +1.00000e+01 +1.79000e+07 +1.98000e+00 +4.52100e+03 /
-PLOG / +1.00000e+02 +1.02000e+24 -2.67000e+00 +1.55520e+04 /
-PLOG / +1.00000e+02 +4.63000e+04 +2.62000e+00 +4.46600e+03 /
-A-C3H4+H=A-C3H5 +4.23000e+43 -8.61000e+00 +2.25220e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-03 +2.21000e+61 -1.52500e+01 +2.00760e+04 /
-PLOG / +1.00000e-03 +2.80000e+38 -8.67000e+00 +8.03500e+03 /
-PLOG / +3.90000e-02 +1.24000e+52 -1.20200e+01 +1.78390e+04 /
-PLOG / +3.90000e-02 +9.33000e+36 -8.19000e+00 +7.46200e+03 /
-PLOG / +1.00000e+00 +4.67000e+51 -1.14500e+01 +2.13400e+04 /
-PLOG / +1.00000e+00 +3.32000e+30 -5.78000e+00 +6.91300e+03 /
-PLOG / +1.00000e+01 +3.75000e+48 -1.02700e+01 +2.25110e+04 /
-PLOG / +1.00000e+01 +2.29000e+26 -4.32000e+00 +6.16300e+03 /
-PLOG / +1.00000e+02 +4.23000e+43 -8.61000e+00 +2.25220e+04 /
-PLOG / +1.00000e+02 +4.38000e+21 -2.71000e+00 +5.18700e+03 /
-A-C3H4+H=T-C3H5 +4.22000e+52 -1.16400e+01 +2.22620e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-03 +6.4400e+102 -2.75100e+01 +5.17680e+04 /
-PLOG / +1.00000e-03 +1.10000e+54 -1.42900e+01 +1.08090e+04 /
-PLOG / +3.90000e-02 +1.55000e+53 -1.31000e+01 +1.44720e+04 /
-PLOG / +3.90000e-02 +9.88000e+44 -1.12100e+01 +8.21200e+03 /
-PLOG / +1.00000e+00 +1.90000e+53 -1.25900e+01 +1.67260e+04 /
-PLOG / +1.00000e+00 +2.82000e+40 -9.42000e+00 +7.85000e+03 /
-PLOG / +1.00000e+01 +7.96000e+51 -1.18200e+01 +1.82860e+04 /
-PLOG / +1.00000e+01 +2.60000e+35 -7.57000e+00 +7.14700e+03 /
-PLOG / +1.00000e+02 +4.22000e+52 -1.16400e+01 +2.22620e+04 /
-PLOG / +1.00000e+02 +9.88000e+29 -5.53000e+00 +6.58100e+03 /
-P-C3H4+H=T-C3H5 +4.51000e+52 -1.15800e+01 +2.22070e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-03 +8.85000e+51 -1.30400e+01 +1.23250e+04 /
-PLOG / +1.00000e-03 +1.97000e+46 -1.19100e+01 +7.45600e+03 /
-PLOG / +3.90000e-02 +3.17000e+52 -1.26900e+01 +1.42260e+04 /
-PLOG / +3.90000e-02 +2.59000e+45 -1.12300e+01 +8.04600e+03 /
-PLOG / +1.00000e+00 +2.87000e+53 -1.25100e+01 +1.68530e+04 /
-PLOG / +1.00000e+00 +6.93000e+39 -9.11000e+00 +7.45800e+03 /
-PLOG / +1.00000e+01 +9.51000e+51 -1.17400e+01 +1.83310e+04 /
-PLOG / +1.00000e+01 +6.80000e+34 -7.29000e+00 +6.72200e+03 /
-PLOG / +1.00000e+02 +4.51000e+52 -1.15800e+01 +2.22070e+04 /
-PLOG / +1.00000e+02 +5.65000e+29 -5.39000e+00 +6.15000e+03 /
-P-C3H4+H=S-C3H5 +2.17000e+49 -1.11000e+01 +1.87460e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-03 +1.23000e+32 -8.40758e+00 +6.76000e+03 /
-PLOG / +3.90000e-02 +3.38000e+49 -1.27500e+01 +1.40720e+04 /
-PLOG / +3.90000e-02 +2.98000e+43 -1.14300e+01 +8.73600e+03 /
-PLOG / +1.00000e+00 +1.37000e+51 -1.25500e+01 +1.54280e+04 /
-PLOG / +1.00000e+00 +5.75000e+39 -9.51000e+00 +8.77200e+03 /
-PLOG / +1.00000e+01 +3.88000e+50 -1.19000e+01 +1.69150e+04 /
-PLOG / +1.00000e+01 +4.33000e+40 -9.60000e+00 +9.40100e+03 /
-PLOG / +1.00000e+02 +2.17000e+49 -1.11000e+01 +1.87460e+04 /
-PLOG / +1.00000e+02 +3.44000e+34 -7.36000e+00 +8.55800e+03 /
-A-C3H4+H=S-C3H5 +3.20000e+31 -5.88000e+00 +2.15000e+04 !! ref. DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589
-PLOG / +1.00000e-01 +1.10000e+30 -6.52000e+00 +1.52000e+04 /
-PLOG / +1.00000e+00 +5.40000e+29 -6.09000e+00 +1.63000e+04 /
-PLOG / +1.00000e+01 +2.60000e+31 -6.23000e+00 +1.87000e+04 /
-PLOG / +1.00000e+02 +3.20000e+31 -5.88000e+00 +2.15000e+04 /
-P-C3H4+H=A-C3H5 +1.60000e+55 -1.20700e+01 +3.75000e+04 !! ref. DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589
-PLOG / +1.00000e-01 +1.10000e+60 -1.45600e+01 +2.81000e+04 /
-PLOG / +1.00000e+00 +4.91000e+60 -1.43700e+01 +3.16440e+04 /
-PLOG / +2.00000e+00 +3.04000e+60 -1.41900e+01 +3.26420e+04 /
-PLOG / +5.00000e+00 +9.02000e+59 -1.38900e+01 +3.39530e+04 /
-PLOG / +1.00000e+01 +2.20000e+59 -1.36100e+01 +3.49000e+04 /
-PLOG / +1.00000e+02 +1.60000e+55 -1.20700e+01 +3.75000e+04 /
-P-C3H4+H=C3H3+H2 2.3813e+04 2.825 4821.00 !!! A/1.5, analogy based on Miller, Senosiain and Klippenstein JPCA, 2008
-
-P-C3H4+O=C3H3+OH +1.4400e+15 -8.2000e-01 +7.6700e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e-01 +1.9000e+11 +2.0500e-01 +3.1400e+03 /
-PLOG / +1.0000e+00 +7.5800e+11 +4.8000e-02 +3.5500e+03 /
-PLOG / +1.0000e+01 +2.4000e+12 -6.6000e-02 +5.0200e+03 /
-PLOG / +3.0000e+01 +1.4400e+15 -8.2000e-01 +7.6700e+03 /
-P-C3H4+OH=C3H3+H2O 3.8700e+05 +2.3400e+00 +2.1730e+03 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-DUPLICATE
-P-C3H4+OH=C3H3+H2O 4.9300e+04 +2.4800e+00 -6.2000e+01 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-DUPLICATE
-P-C3H4+CH3=C3H3+CH4 1.800e+12 0.000 7700.00 !! SG Davis, CK Law, H Wang, JPCA 103:5889 (1999).
-P-C3H4+HO2=C3H3+H2O2 1.700e-01 4.400 13547.00 !! estimate
-
-P-C3H4+CH3=C2H5+C2H2 6.99E+03 2.04 35420.0 !! LI JPCA 121 -2017 7433-7445
- PLOG/1.000E-02 1.46E+03 1.37 20370.0/
- PLOG/1.000E-02 6.59E+00 2.52 24460.0/ ! fit btw. 298 and 2000 K with MAE of 0.1%, 0.3%
- PLOG/1.000E-01 2.06E+07 0.37 24220.0/
- PLOG/1.000E-01 4.97E+06 0.96 31800.0/ ! fit btw. 298 and 2000 K with MAE of 0.4%, 1.2%
- PLOG/1.000E+00 2.37E+26 -5.32 35130.0/
- PLOG/1.000E+00 2.64E+02 2.09 25980.0/ ! fit btw. 298 and 2000 K with MAE of 0.2%, 0.4%
- PLOG/1.000E+01 1.57E+15 -1.46 35730.0/
- PLOG/1.000E+01 6.29E+96 -30.60 47920.0/ ! fit btw. 298 and 2000 K with MAE of 3.5%, 8.3%
- PLOG/1.000E+02 3.04E+24 -3.89 47300.0/
- PLOG/1.000E+02 1.89E-05 4.05 30190.0/ ! fit btw. 298 and 2000 K with MAE of 2.5%, 7.1%
-! COLLIDER = !N2 ! AVGABSERR: 5.3% MAXABSERR: 20.8%
-
-P-C3H4+CH3=A-C3H4+CH3 2.06E+02 2.52 35040.0 !! LI JPCA 121 -2017 7433-7445
- PLOG/1.000E-02 1.63E+04 1.07 20050.0/
- PLOG/1.000E-02 7.45E+01 2.19 23960.0/ ! fit btw. 298 and 2000 K with MAE of 0.1%, 0.4%
- PLOG/1.000E-01 8.52E+25 -5.61 30070.0/
- PLOG/1.000E-01 7.25E+00 2.45 22170.0/ ! fit btw. 298 and 2000 K with MAE of 0.1%, 0.3%
- PLOG/1.000E+00 2.56E+31 -6.74 37630.0/
- PLOG/1.000E+00 5.25E+04 1.43 26750.0/ ! fit btw. 298 and 2000 K with MAE of 0.2%, 0.7%
- PLOG/1.000E+01 4.53E+27 -5.12 42250.0/
- PLOG/1.000E+01 9.72E-01 2.87 28710.0/ ! fit btw. 298 and 2000 K with MAE of 0.6%, 1.7%
-!! PLOG/1.000E+02 -8.78E+06 0.69 33420.0/ !! negative A
-!! PLOG/1.000E+02 2.87E-04 4.20 30900.0/ !! negative A ! fit btw. 298 and 2000 K with MAE of 44.3%, 156.7%
-
-A-C3H4+CH3=C2H5+C2H2 1.15E+03 2.24 35740.0 !! LI JPCA 121 -2017 7433-7445
- PLOG/1.000E-02 3.80E+12 -1.76 21860.0/
- PLOG/1.000E-02 1.26E+00 2.57 21250.0/ ! fit btw. 298 and 2000 K with MAE of 0.1%, 0.2%
- PLOG/1.000E-01 1.42E+14 -1.79 25990.0/
- PLOG/1.000E-01 1.55E+08 0.42 30950.0/ ! fit btw. 298 and 2000 K with MAE of 0.5%, 1.6%
- PLOG/1.000E+00 1.86E+31 -6.77 37110.0/
- PLOG/1.000E+00 1.33E+05 1.24 27040.0/ ! fit btw. 298 and 2000 K with MAE of 0.1%, 0.5%
- PLOG/1.000E+01 1.08E+30 -5.90 43300.0/
- PLOG/1.000E+01 2.78E+00 2.67 29240.0/ ! fit btw. 298 and 2000 K with MAE of 0.7%, 1.5%
- PLOG/1.000E+02 2.66E+06 1.31 38320.0/
- PLOG/1.000E+02 1.02E+00 -0.66 21440.0/ ! fit btw. 298 and 2000 K with MAE of 36.0%, 105.5%
-
-P-C3H4+A-C3H5=C3H3+C3H6 +3.1600e+02 +3.2240e+00 +1.7402e+04 !! ref. CBS-QB3, KUN 01-20-2014, KUN WANG
-A-C3H4+A-C3H5=C3H3+C3H6 +8.4000e+02 +3.2240e+00 +1.7402e+04 !! ref. LLNL, RATE MODIFIED, USED RATE FROM C4H8X1+A-C3H5 AND REDUCED IT BY FACTOR OF 8
-
-A-C3H4+OH=CH2CCH2OH +5.73000e+32 -5.83000e+00 +1.27400e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +3.13000e+64 -1.73300e+01 +1.52200e+04 /
-PLOG / +9.86900e-04 +8.44000e+37 -9.10000e+00 +4.18000e+03 /
-PLOG / +9.86900e-03 +9.71000e+54 -1.39100e+01 +1.31500e+04 /
-PLOG / +9.86900e-03 +1.75000e+35 -7.98000e+00 +4.06800e+03 /
-PLOG / +9.86900e-02 +4.59000e+47 -1.12200e+01 +1.20700e+04 /
-PLOG / +9.86900e-02 +1.61000e+35 -7.87000e+00 +4.35300e+03 /
-PLOG / +1.31300e-01 +2.47000e+47 -1.10900e+01 +1.22300e+04 /
-PLOG / +1.31300e-01 +4.59000e+34 -7.66000e+00 +4.28800e+03 /
-PLOG / +9.86900e-01 +2.59000e+44 -9.87000e+00 +1.29700e+04 /
-PLOG / +9.86900e-01 +4.77000e+29 -5.88000e+00 +3.47700e+03 /
-PLOG / +9.86900e+00 +3.26000e+39 -8.08000e+00 +1.33600e+04 /
-PLOG / +9.86900e+00 +5.00000e+22 -3.47000e+00 +2.10900e+03 /
-PLOG / +9.86900e+01 +5.73000e+32 -5.83000e+00 +1.27400e+04 /
-PLOG / +9.86900e+01 +3.60000e+16 -1.38000e+00 +7.80200e+02 /
-A-C3H4+OH=SC3H4OH +9.35000e+28 -4.42000e+00 +1.60000e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.87000e-04 +2.76000e+47 -1.13100e+01 +1.17800e+04 /
-PLOG / +9.87000e-04 +4.19000e+39 -9.60000e+00 +4.96500e+03 /
-PLOG / +9.87000e-03 +1.00000e+00 +3.55800e+00 -5.421134e+03 /
-!!PLOG / +9.87000e-02 +2.27000e+23 -3.42000e+00 +4.18200e+03 /
-!!PLOG / +9.87000e-02 +6.30000e-18 -1.69800e+01 -1.01000e+05 / !! bad activation energy
-PLOG / +1.31000e-01 +1.00000e+00 +3.81300e+00 -3.944392e+03 /
-PLOG / +9.87000e-01 +8.67000e+22 -3.10000e+00 +5.51800e+03 /
-PLOG / +9.87000e-01 +5.79000e-28 +1.04000e+01 -2.22900e+04 / !! bad activation energy
-PLOG / +9.87000e+00 +1.14000e+27 -4.05000e+00 +1.12100e+04 /
-PLOG / +9.87000e+00 +9.63000e+19 -2.61000e+00 +1.69600e+03 /
-PLOG / +9.87000e+01 +9.35000e+28 -4.42000e+00 +1.60000e+04 /
-PLOG / +9.87000e+01 +2.80000e+10 +5.30000e-01 -8.68000e+02 /
-A-C3H4+OH=CH2CO+CH3 +7.91000e+12 +3.20000e-01 +1.99800e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +3.03000e+22 -3.01000e+00 +6.34100e+03 /
-PLOG / +9.86900e-04 +8.33000e+08 +1.01000e+00 +2.68000e+01 /
-PLOG / +9.86900e-03 +3.46000e+26 -4.03000e+00 +1.08600e+04 /
-PLOG / +9.86900e-03 +4.23000e+07 +1.40000e+00 +7.65100e+02 /
-PLOG / +9.86900e-02 +4.27000e+25 -3.56000e+00 +1.39800e+04 /
-PLOG / +9.86900e-02 +7.90000e+05 +1.78000e+00 +1.08200e+03 /
-PLOG / +1.31300e-01 +2.06000e+25 -3.45000e+00 +1.43200e+04 /
-PLOG / +1.31300e-01 +3.45000e+06 +1.55000e+00 +1.33000e+03 /
-PLOG / +9.86900e-01 +4.07000e+25 -3.41000e+00 +1.83700e+04 /
-PLOG / +9.86900e-01 +1.51000e+04 +2.20000e+00 +1.75900e+03 /
-PLOG / +9.86900e+00 +4.47000e+20 -1.90000e+00 +2.00400e+04 /
-PLOG / +9.86900e+00 +1.29000e-03 +4.35000e+00 +1.62500e+03 /
-PLOG / +9.86900e+01 +7.91000e+12 +3.20000e-01 +1.99800e+04 /
-PLOG / +9.86900e+01 +3.10000e-12 +6.76000e+00 +6.56400e+02 /
-CH3C(OH)CH=CH3COCH2 +4.07000e+51 -1.16600e+01 +5.00200e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +3.47000e+01 +0.00000e+00 +7.21800e+03 /
-PLOG / +9.86900e-03 +7.41000e-39 +1.06100e+01 -2.48000e+04 / !! bad activation energy
-PLOG / +9.86900e-02 +1.5300e+114 -3.29300e+01 +6.08500e+04 /
-!!PLOG / +1.31300e-01 +7.4600e-127 +4.08100e+01 -3.27200e+04 /
-!!PLOG / +1.31300e-01 +9.9000e-161 +2.11000e+01 -1.54900e+05 / !! bad activation energy
-PLOG / +9.86900e-01 +4.59000e+67 -1.77600e+01 +4.77300e+04 /
-PLOG / +9.86900e-01 +1.70000e+37 -1.60700e+01 -9.64000e+02 /
-!!PLOG / +9.86900e+00 +1.5400e-102 +2.60700e+01 -5.50400e+04 / !! bad activation energy
-!!PLOG / +9.86900e+00 +1.06000e+47 -1.09100e+01 +4.20800e+04 /
-PLOG / +9.86900e+01 +4.07000e+51 -1.16600e+01 +5.00200e+04 /
-PLOG / +9.86900e+01 +4.93000e+26 -4.92000e+00 +3.22500e+04 /
-CH3C(OH)CH=CH2CO+CH3 +6.80000e+31 -5.55000e+00 +4.46200e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.87000e-04 +5.73000e+15 -2.11700e+00 +2.5217668e+04 /
-PLOG / +9.87000e-03 +3.10000e+24 -4.45000e+00 +3.04600e+04 /
-PLOG / +9.87000e-03 +4.55000e+00 -1.00900e+01 -2.21200e+04 / !! bad activation energy
-PLOG / +9.87000e-02 +2.19000e+20 -2.89900e+00 +3.04920e+04 /
-PLOG / +1.31000e-01 +3.86000e+19 -2.78000e+00 +2.98200e+04 /
-PLOG / +1.31000e-01 +3.86000e+19 -2.78000e+00 +2.98200e+04 /
-PLOG / +9.87000e-01 +3.88000e+45 -1.02500e+01 +4.33400e+04 /
-PLOG / +9.87000e-01 +3.67000e+21 -3.65000e+00 +2.98700e+04 /
-PLOG / +9.87000e+00 +1.17000e+41 -8.56000e+00 +4.47100e+04 /
-PLOG / +9.87000e+00 +5.81000e+15 -1.66000e+00 +2.99400e+04 /
-PLOG / +9.87000e+01 +6.80000e+31 -5.55000e+00 +4.46200e+04 /
-PLOG / +9.87000e+01 +2.31000e+05 +1.67000e+00 +2.83600e+04 /
-SC3H4OH=CH2CO+CH3 +1.05000e+30 -4.78000e+00 +6.48100e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +1.59000e+45 -1.03100e+01 +5.80400e+04 /
-PLOG / +9.86900e-04 +4.37000e+15 -2.01000e+00 +4.16000e+04 /
-PLOG / +9.86900e-03 +4.18000e+40 -8.69000e+00 +5.80500e+04 /
-PLOG / +9.86900e-03 +4.22000e+16 -2.03000e+00 +4.36700e+04 /
-PLOG / +9.86900e-02 +8.86000e+32 -6.22000e+00 +5.60400e+04 /
-PLOG / +9.86900e-02 +1.02000e+17 -1.97000e+00 +4.54200e+04 /
-PLOG / +1.31300e-01 +3.91000e+31 -5.80000e+00 +5.55500e+04 /
-PLOG / +1.31300e-01 +4.20000e+16 -1.84000e+00 +4.54600e+04 /
-PLOG / +9.86900e-01 +2.66000e+31 -5.60000e+00 +5.73200e+04 /
-PLOG / +9.86900e-01 +2.97000e+15 -1.48000e+00 +4.62500e+04 /
-PLOG / +9.86900e+00 +4.36000e+31 -5.46000e+00 +6.08700e+04 /
-PLOG / +9.86900e+00 +2.66000e+10 +9.00000e-02 +4.60200e+04 /
-PLOG / +9.86900e+01 +1.05000e+30 -4.78000e+00 +6.48100e+04 /
-PLOG / +9.86900e+01 +1.65000e+04 +2.01000e+00 +4.54300e+04 /
-P-C3H4+OH=PC3H4OH-2 +3.05000e+38 -7.55000e+00 +1.51600e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +4.45000e+58 -1.54600e+01 +1.40000e+04 /
-PLOG / +9.86900e-04 +5.00000e+38 -9.39000e+00 +4.92600e+03 /
-PLOG / +9.86900e-03 +1.19000e+51 -1.26900e+01 +1.20800e+04 /
-PLOG / +9.86900e-03 +3.16000e+40 -9.81000e+00 +5.70400e+03 /
-PLOG / +9.86900e-02 +1.31000e+50 -1.20200e+01 +1.32600e+04 /
-PLOG / +9.86900e-02 +9.98000e+37 -8.76000e+00 +5.70900e+03 /
-PLOG / +1.31300e-01 +9.00000e+49 -1.19200e+01 +1.34200e+04 /
-PLOG / +1.31300e-01 +3.58000e+37 -8.59000e+00 +5.67100e+03 /
-PLOG / +9.86900e-01 +5.36000e+47 -1.09300e+01 +1.42800e+04 /
-PLOG / +9.86900e-01 +3.15000e+33 -7.11000e+00 +5.10100e+03 /
-PLOG / +9.86900e+00 +9.76000e+43 -9.47000e+00 +1.50700e+04 /
-PLOG / +9.86900e+00 +1.03000e+27 -4.84000e+00 +3.90200e+03 /
-PLOG / +9.86900e+01 +3.05000e+38 -7.55000e+00 +1.51600e+04 /
-PLOG / +9.86900e+01 +5.51000e+20 -2.69000e+00 +2.61700e+03 /
-P-C3H4+OH=CH3C(OH)CH +3.78000e+34 -6.46000e+00 +1.47500e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +2.72000e+56 -1.48400e+01 +1.39500e+04 /
-PLOG / +9.86900e-04 +1.45000e+37 -9.01000e+00 +5.01600e+03 /
-PLOG / +9.86900e-03 +3.08000e+50 -1.25500e+01 +1.28600e+04 /
-PLOG / +9.86900e-03 +7.76000e+38 -9.39000e+00 +5.85900e+03 /
-PLOG / +9.86900e-02 +9.42000e+48 -1.17000e+01 +1.39900e+04 /
-PLOG / +9.86900e-02 +4.15000e+35 -8.10000e+00 +5.64600e+03 /
-PLOG / +1.31300e-01 +4.82000e+48 -1.15600e+01 +1.41200e+04 /
-PLOG / +1.31300e-01 +1.06000e+35 -7.88000e+00 +5.56500e+03 /
-PLOG / +9.86900e-01 +5.38000e+45 -1.03600e+01 +1.48100e+04 /
-PLOG / +9.86900e-01 +3.81000e+29 -5.96000e+00 +4.62900e+03 /
-PLOG / +9.86900e+00 +5.69000e+39 -8.25000e+00 +1.45100e+04 /
-PLOG / +9.86900e+00 +6.09000e+24 -4.28000e+00 +3.73400e+03 /
-PLOG / +9.86900e+01 +3.78000e+34 -6.46000e+00 +1.47500e+04 /
-PLOG / +9.86900e+01 +9.42000e+16 -1.62000e+00 +2.07300e+03 /
-PC3H4OH-1=PC3H4OH-2 +2.65000e+36 -8.86000e+00 +5.10190e+04 !! ANALOGY WITH CH3CHOH REACTIONS
-PC3H4OH-1=CH3CHCO+H +5.69000e+52 -1.33800e+01 +4.50490e+04 !! ANALOGY WITH CH3CHOH REACTIONS
-PC3H4OH-1+O2=CH3CHCO+HO2 +5.26000e+17 -1.63800e+00 +8.69000e+02 !! ANALOGY WITH CH3CHOH REACTIONS
-CH2CHCHOH+O2=C2H3CHO+HO2 +5.26000e+17 -1.63800e+00 +8.69000e+02 !! ANALOGY WITH CH3CHOH REACTIONS
-
-
-A-C3H4+H=C3H3+H2 6.62500e+03 +3.09500e+00 +5.5220e+03 !! ref. MILLER ET AL., J. PHYS. CHEM. A, VOL. 112, NO. 39, 2008
-A-C3H4+OH=C3H3+H2O 5.05000e+05 +2.36000e+00 +2.8790e+03 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-DUPLICATE
-A-C3H4+OH=C3H3+H2O 5.95000e+04 +2.50000e+00 +6.6110e+02 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-DUPLICATE
-A-C3H4+CH3=C3H3+CH4 9.75564e+02 +2.94700e+00 +1.5148e+04 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727
-DUPLICATE
-A-C3H4+CH3=C3H3+CH4 8.1297e-05 +4.417000e+00 +8.8358e+03 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J. PHYS. CHEM. 117(2013) 2718-2727
-DUPLICATE
-A-C3H4+HO2=C3H3+H2O2 7.7000e-02 +4.40300e+00 +1.35472e+04 !! ANALOGHY TO C3H6+HO2
-
-A-C3H4+O=CH2CO+T-CH2 1.9260e+07 2.050 179.25 !! ref. Nguyen, Peeters & Vereecken 2006
-
-A-C3H4+O=C3H3+OH +5.2400e+11 +7.0000e-01 +5.8800e+03 !! ref. LLNL, OLD RATE IN ARAMCO2.0 IS MIGHT HIGHER THAN C4H8X1+A-C3H5
-A-C3H4+O=C2H4+CO +6.2400e+06 +2.0500e+00 +1.8000e+02 !! ref. LLNL, BASED ON INFROMATION FROM VANUZZO ET AL., AND NGUYEN( J. PHYS. CHEM. A, VOL. 110, NO. 44, 2006)
-A-C3H4+O=C3H4O1-2 +2.97752e+43 -9.6417131e+00 +1.2220968e+04 !! from NUIG model: TEST NEW CHANNLES BY ANALOGY TO PROPENE, ref. CAVALLOTTI ET. AL., J. PHYS. CHEM. LETT. 2014, 5, 4213-4218, LEONORI ET AL. J. PHYS. CHEM. C 2015, 119, 14632-14652
-PLOG / +1.0000e-01 +2.6792738e+05 +5.4898018e-01 -7.0526631e+03 / !! bad activation energy
-PLOG / +1.0000e+00 +4.51272e+27 -5.6762934e+00 +1.4874851e+03 /
-PLOG / +1.0000e+01 +2.31657e+51 -1.2235144e+01 +1.4682028e+04 /
-PLOG / +3.0000e+01 +2.02009e+48 -1.1172639e+01 +1.4083267e+04 /
-PLOG / +1.0000e+02 +2.97752e+43 -9.6417131e+00 +1.2220968e+04 /
-
-C3H4O1-2=C2H2+CH2O +6.0000e+14 +0.0000e+00 +6.0000e+04 !! from NUIG model: YS TEST NEW CHANNLES BY ANALOGY TO PROPENE
-A-C3H4+O=CH3CCO+H +2.9580e+09 +1.2800e+00 +2.4720e+03 !! ref. NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706; C2H2+O=HCCO+H
-C2H3+CO(+M)=CH3CCO(+M) +5.0000e+13 +0.0000e+00 +0.0000e+00 !! GRI3.0
-LOW / +2.6900e+28 -3.7400e+00 +1.9360e+03 /
-TROE / +5.7570e-01 +2.3700e+02 +1.6520e+03 +5.0690e+03 /
-AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-CH3CCO+O2=>CH2CO2+CO+H +4.7800e+12 -1.4200e-01 +1.1500e+03 !! ref. S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217; HCCO+O2=>CO2+CO+H
-CH2CO2=S-CH2+CO2 +1.24000e+11 -8.5000e-01 +1.65630e+04
-CH3CCO+O2=>CH3CO+CO+O +2.1800e+02 +2.6920e+00 +3.5410e+03 !! ref. S.J. KLIPPENSTEIN ET AL. PROC. COMBUST. INST. 29(2002) 1209-1217; HCCO+O2=>HCO+CO+O
-CH3CCO+OH=CO+CH3COH +1.5000e+14 -5.7500e-02 +2.6077e+02 !! ref. REFIT OF XIONG ET AL COMBUST. FLAME, 161(2014) 885-897; HCCO+OH=CO+HCOH
-CH3COH+O2=>CO2+CH3+OH +5.00000e+12 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-CH3COH+O2=CO2+CH3OH +3.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-CH3COH+O=>CO2+H+CH3 +5.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-CH3COH+O=>CO+OH+CH3 +3.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-CH3COH+H=CH2O+CH3 +2.00000e+14 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-CH3COH+OH=CH3CO+H2O +2.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. MARINOV 1996
-P-C3H4+O=CH3+HCCO +6.0200e+08 +1.2600e+00 +1.6300e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e-01 +1.2000e+10 +8.8700e-01 +2.2300e+03 /
-PLOG / +1.0000e+00 +1.2000e+10 +9.0100e-01 +2.1700e+03 /
-PLOG / +1.0000e+01 +9.5400e+09 +9.3600e-01 +2.1500e+03 /
-PLOG / +3.0000e+01 +6.0200e+08 +1.2600e+00 +1.6300e+03 /
-P-C3H4+O=C2H4+CO +1.5100e+12 +1.3500e-01 +2.5000e+03 !! ref. GIMONDI, CAVALLOTTI, VANUZZO, BALUCANI, CASAVECCHIA, J. PHYS. CHEM. A 2016, 120, 4619-4633
-PLOG / +1.0000e-01 +2.0900e+14 -5.4300e-01 +2.1700e+03 /
-PLOG / +1.0000e+00 +2.9500e+14 -5.8700e-01 +2.2200e+03 /
-PLOG / +1.0000e+01 +9.5400e+13 -4.2700e-01 +2.3700e+03 /
-PLOG / +3.0000e+01 +1.5100e+12 +1.3500e-01 +2.5000e+03 /
-A-C3H4+C2H=C2H2+C3H3 1.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-P-C3H4+C2H=C2H2+C3H3 1.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-P-C3H4+OH=CH2CO+CH3 +1.60000e+23 -2.80000e+00 +2.08200e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +2.66000e+19 -2.65000e+00 +3.16800e+03 /
-PLOG / +9.86900e-04 +5.97000e+05 +1.79000e+00 +3.03000e+01 /
-PLOG / +9.86900e-03 +2.65000e+23 -3.76000e+00 +6.00100e+03 /
-PLOG / +9.86900e-03 +1.77000e+06 +1.67000e+00 +6.51600e+02 /
-PLOG / +9.86900e-02 +1.07000e+26 -4.36000e+00 +9.18600e+03 /
-PLOG / +9.86900e-02 +8.17000e+06 +1.51000e+00 +1.90000e+03 /
-PLOG / +1.31300e-01 +1.25000e+26 -4.35000e+00 +9.55200e+03 /
-PLOG / +1.31300e-01 +8.40000e+06 +1.50000e+00 +2.05500e+03 /
-PLOG / +9.86900e-01 +4.07000e+26 -4.29000e+00 +1.25600e+04 /
-PLOG / +9.86900e-01 +4.68000e+06 +1.60000e+00 +3.21600e+03 /
-PLOG / +9.86900e+00 +1.62000e+25 -3.63000e+00 +1.60000e+04 /
-PLOG / +9.86900e+00 +2.58000e+04 +2.24000e+00 +4.38100e+03 /
-PLOG / +9.86900e+01 +1.60000e+23 -2.80000e+00 +2.08200e+04 /
-PLOG / +9.86900e+01 +2.47000e+02 +2.59000e+00 +5.44700e+03 /
-
-
-P-C3H4+HO2=CH3CCHO+OH +1.45000e+11 +4.80000e-01 +1.77300e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +5.49000e+09 +9.10000e-01 +1.85000e+04 / !! from NUIG 1.2, the rate cofficient of the reverse direction exceeds the
-PLOG / +1.00000e-02 +2.41000e+07 +1.54000e+00 +1.46900e+04 / !! collision limit by a factor of ~5.5 below 600 K
-PLOG / +1.00000e-01 +5.93000e+09 +9.00000e-01 +1.85500e+04 /
-PLOG / +1.00000e-01 +2.48000e+07 +1.54000e+00 +1.47000e+04 /
-PLOG / +3.16000e-01 +6.80000e+09 +8.80000e-01 +1.86400e+04 /
-PLOG / +3.16000e-01 +2.63000e+07 +1.54000e+00 +1.47300e+04 /
-PLOG / +1.00000e+00 +1.56000e+10 +7.70000e-01 +1.90400e+04 /
-PLOG / +1.00000e+00 +2.50000e+07 +1.56000e+00 +1.47900e+04 /
-PLOG / +3.16000e+00 +3.48000e+09 +9.90000e-01 +1.88100e+04 /
-PLOG / +3.16000e+00 +1.47000e+08 +1.32000e+00 +1.50900e+04 /
-PLOG / +1.00000e+01 +5.39000e+10 +6.10000e-01 +2.07400e+04 /
-PLOG / +1.00000e+01 +1.61000e+08 +1.36000e+00 +1.54200e+04 /
-PLOG / +3.16000e+01 +3.70000e+08 +1.23000e+00 +1.59600e+04 /
-PLOG / +3.16000e+01 +1.67000e+07 +1.59000e+00 +1.59100e+04 /
-PLOG / +1.00000e+02 +1.45000e+11 +4.80000e-01 +1.77300e+04 /
-PLOG / +1.00000e+02 +7.21000e+06 +1.73000e+00 +1.60200e+04 /
-P-C3H4+HO2=CH3CHCHO+O +5.78000e+18 -2.09000e+00 +2.43500e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +5.50000e+06 +1.19000e+00 +1.28800e+04 /
-PLOG / +1.00000e-02 +2.94000e-04 +4.16000e+00 +7.73600e+03 /
-PLOG / +1.00000e-01 +1.16000e+08 +7.70000e-01 +1.36000e+04 /
-PLOG / +1.00000e-01 +6.14000e-03 +3.81000e+00 +8.39400e+03 /
-PLOG / +3.16000e-01 +1.20000e+07 +1.09000e+00 +1.30500e+04 /
-PLOG / +3.16000e-01 +5.44000e-04 +4.09000e+00 +8.04400e+03 /
-PLOG / +1.00000e+00 +3.02000e+07 +9.80000e-01 +1.33100e+04 /
-PLOG / +1.00000e+00 +2.48000e-04 +4.19000e+00 +8.20300e+03 /
-PLOG / +3.16000e+00 +1.98000e+74 -1.63300e+01 +1.09200e+05 /
-PLOG / +3.16000e+00 +6.57000e+04 +1.85000e+00 +1.23600e+04 /
-PLOG / +1.00000e+01 +7.50000e+14 -1.17000e+00 +1.83500e+04 /
-PLOG / +1.00000e+01 +2.92000e-01 +3.38000e+00 +1.05900e+04 /
-PLOG / +3.16000e+01 +8.63000e+18 -2.27000e+00 +2.22300e+04 /
-PLOG / +3.16000e+01 +1.95000e+00 +3.17000e+00 +1.17400e+04 /
-PLOG / +1.00000e+02 +5.78000e+18 -2.09000e+00 +2.43500e+04 /
-PLOG / +1.00000e+02 +1.10000e-01 +3.52000e+00 +1.19800e+04 /
-P-C3H4+HO2=CH3COCHO+H +5.91000e+21 -3.32000e+00 +2.50300e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +8.51000e+07 +4.80000e-01 +1.17200e+04 /
-PLOG / +1.00000e-02 +2.43000e-06 +4.43000e+00 +5.57800e+03 /
-PLOG / +1.00000e-01 +7.43000e+07 +5.00000e-01 +1.16900e+04 /
-PLOG / +1.00000e-01 +2.00000e-06 +4.45000e+00 +5.56400e+03 /
-PLOG / +3.16000e-01 +7.91000e+07 +4.90000e-01 +1.17000e+04 /
-PLOG / +3.16000e-01 +1.81000e-06 +4.46000e+00 +5.65400e+03 /
-PLOG / +1.00000e+00 +2.18000e+09 +6.00000e-02 +1.24700e+04 /
-PLOG / +1.00000e+00 +2.24000e-05 +4.17000e+00 +6.41600e+03 /
-PLOG / +3.16000e+00 +7.00000e+49 -1.01800e+01 +7.71100e+04 /
-PLOG / +3.16000e+00 +7.65000e+05 +1.18000e+00 +1.13400e+04 /
-PLOG / +1.00000e+01 +4.06000e+16 -2.03000e+00 +1.76300e+04 /
-PLOG / +1.00000e+01 +2.01000e-02 +3.38000e+00 +8.69600e+03 /
-PLOG / +3.16000e+01 +9.38000e+16 -2.03000e+00 +1.95900e+04 /
-PLOG / +3.16000e+01 +6.06000e-03 +3.53000e+00 +9.21700e+03 /
-PLOG / +1.00000e+02 +5.91000e+21 -3.32000e+00 +2.50300e+04 /
-PLOG / +1.00000e+02 +6.76000e-02 +3.27000e+00 +1.07600e+04 /
-P-C3H4+HO2=CH3CHCO+OH +3.58000e+03 +1.97000e+00 +2.30100e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +6.25000e-07 +4.75000e+00 +1.55300e+04 /
-PLOG / +1.00000e-02 +1.31000e-14 +6.58000e+00 +1.02700e+04 /
-PLOG / +1.00000e-01 +6.70000e-07 +4.74000e+00 +1.55500e+04 /
-PLOG / +1.00000e-01 +1.29000e-14 +6.59000e+00 +1.03300e+04 /
-PLOG / +3.16000e-01 +4.18000e-07 +4.81000e+00 +1.54100e+04 /
-PLOG / +3.16000e-01 +3.99000e-14 +6.36000e+00 +1.02700e+04 /
-PLOG / +1.00000e+00 +5.28000e-07 +4.78000e+00 +1.54600e+04 /
-PLOG / +1.00000e+00 +3.28000e-15 +6.70000e+00 +1.00900e+04 /
-PLOG / +3.16000e+00 +1.04000e-06 +4.69000e+00 +1.56400e+04 /
-PLOG / +3.16000e+00 +8.71000e-21 +8.30000e+00 +8.10700e+03 /
-PLOG / +1.00000e+01 +4.68000e-05 +4.22000e+00 +1.67800e+04 /
-PLOG / +1.00000e+01 +8.36000e-22 +8.76000e+00 +8.80400e+03 /
-PLOG / +3.16000e+01 +8.99000e-01 +2.97000e+00 +1.97300e+04 /
-PLOG / +3.16000e+01 +6.87000e-14 +6.67000e+00 +1.31300e+04 /
-PLOG / +1.00000e+02 +3.58000e+03 +1.97000e+00 +2.30100e+04 /
-PLOG / +1.00000e+02 +6.63000e-12 +6.15000e+00 +1.47300e+04 /
-P-C3H4+HO2=CH3CHO+HCO +2.47000e+16 -1.70000e+00 +2.00300e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +3.90000e+13 -1.17000e+00 +1.37500e+04 /
-PLOG / +1.00000e-02 +8.43000e+00 +2.56000e+00 +7.38200e+03 /
-PLOG / +1.00000e-01 +4.26000e+00 +2.64000e+00 +7.25300e+03 /
-PLOG / +1.00000e-01 +1.56000e+13 -1.05000e+00 +1.35200e+04 /
-PLOG / +3.16000e-01 +2.59000e-06 +4.34000e+00 +4.52500e+03 /
-PLOG / +3.16000e-01 +6.90000e+09 -0.00000e+00 +1.17200e+04 /
-PLOG / +1.00000e+00 +3.3300e+102 -2.41800e+01 +1.38600e+05 /
-PLOG / +1.00000e+00 +8.07000e+07 +6.00000e-01 +1.08500e+04 /
-PLOG / +3.16000e+00 +5.22000e+15 -1.75000e+00 +1.51800e+04 /
-PLOG / +3.16000e+00 +3.54000e+00 +2.69000e+00 +8.02500e+03 /
-PLOG / +1.00000e+01 +7.32000e+35 -7.77000e+00 +2.69700e+04 /
-PLOG / +1.00000e+01 +9.84000e+06 +9.10000e-01 +1.17100e+04 /
-PLOG / +3.16000e+01 +1.78000e+28 -5.30000e+00 +2.51300e+04 /
-PLOG / +3.16000e+01 +1.79000e+04 +1.70000e+00 +1.12500e+04 /
-PLOG / +1.00000e+02 +2.47000e+16 -1.70000e+00 +2.00300e+04 /
-PLOG / +1.00000e+02 +4.32000e-06 +4.31000e+00 +6.82900e+03 /
-P-C3H4+HO2=>CH3CHO+H+CO +5.77000e+16 -1.70000e+00 +2.00300e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +9.10000e+13 -1.17000e+00 +1.37500e+04 /
-PLOG / +1.00000e-02 +1.97000e+01 +2.56000e+00 +7.38200e+03 /
-PLOG / +1.00000e-01 +9.94000e+00 +2.64000e+00 +7.25300e+03 /
-PLOG / +1.00000e-01 +3.63000e+13 -1.05000e+00 +1.35200e+04 /
-PLOG / +3.16000e-01 +6.05000e-06 +4.34000e+00 +4.52500e+03 /
-PLOG / +3.16000e-01 +1.61000e+10 -0.00000e+00 +1.17200e+04 /
-PLOG / +1.00000e+00 +7.7700e+102 -2.41800e+01 +1.38600e+05 /
-PLOG / +1.00000e+00 +1.88000e+08 +6.00000e-01 +1.08500e+04 /
-PLOG / +3.16000e+00 +1.22000e+16 -1.75000e+00 +1.51800e+04 /
-PLOG / +3.16000e+00 +8.26000e+00 +2.69000e+00 +8.02500e+03 /
-PLOG / +1.00000e+01 +1.71000e+36 -7.77000e+00 +2.69700e+04 /
-PLOG / +1.00000e+01 +2.30000e+07 +9.10000e-01 +1.17100e+04 /
-PLOG / +3.16000e+01 +4.14000e+28 -5.30000e+00 +2.51300e+04 /
-PLOG / +3.16000e+01 +4.19000e+04 +1.70000e+00 +1.12500e+04 /
-PLOG / +1.00000e+02 +5.77000e+16 -1.70000e+00 +2.00300e+04 /
-PLOG / +1.00000e+02 +1.01000e-05 +4.31000e+00 +6.82900e+03 /
-P-C3H4+HO2=CO+C2H5O +1.17000e+18 -2.57000e+00 +2.23600e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +3.54000e+11 +0.00000e+00 +4.95100e+04 /
-PLOG / +1.00000e-02 +2.89000e+04 +1.23000e+00 +9.90300e+03 /
-PLOG / +1.00000e-01 +2.78000e+08 +1.00000e-02 +1.19200e+04 /
-PLOG / +1.00000e-01 +9.67000e-07 +4.15000e+00 +5.17300e+03 /
-PLOG / +3.16000e-01 +8.06000e+07 +1.80000e-01 +1.16500e+04 /
-PLOG / +3.16000e-01 +1.84000e-08 +4.62000e+00 +4.51700e+03 /
-PLOG / +1.00000e+00 +8.94000e+69 -1.58500e+01 +1.02500e+05 /
-PLOG / +1.00000e+00 +5.38000e+05 +8.60000e-01 +1.07000e+04 /
-PLOG / +3.16000e+00 +5.66000e+12 -1.25000e+00 +1.45700e+04 /
-PLOG / +3.16000e+00 +5.37000e-04 +3.42000e+00 +7.21800e+03 /
-PLOG / +1.00000e+01 +3.30000e+23 -4.45000e+00 +2.12100e+04 /
-PLOG / +3.16000e+01 +2.43000e+22 -3.96000e+00 +2.26500e+04 /
-PLOG / +3.16000e+01 +8.11000e+00 +2.30000e+00 +1.05600e+04 /
-PLOG / +1.00000e+02 +1.17000e+18 -2.57000e+00 +2.23600e+04 /
-PLOG / +1.00000e+02 +6.86000e-04 +3.42000e+00 +9.32900e+03 /
-P-C3H4+HO2=CO2+C2H5 +1.71000e+15 -1.80000e+00 +2.03700e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +1.15000e-07 +4.31000e+00 +4.61400e+03 /
-PLOG / +1.00000e-02 +2.01000e+08 +0.00000e+00 +1.17900e+04 /
-PLOG / +1.00000e-01 +1.10000e-07 +4.32000e+00 +4.62200e+03 /
-PLOG / +1.00000e-01 +2.01000e+08 +0.00000e+00 +1.17800e+04 /
-PLOG / +3.16000e-01 +1.7500e+142 -3.50400e+01 +1.88700e+05 /
-PLOG / +3.16000e-01 +1.55000e+05 +9.50000e-01 +1.02000e+04 /
-PLOG / +1.00000e+00 +3.96000e+84 -1.98000e+01 +1.19800e+05 /
-PLOG / +1.00000e+00 +1.38000e+06 +6.80000e-01 +1.08100e+04 /
-PLOG / +3.16000e+00 +5.02000e+13 -1.60000e+00 +1.49800e+04 /
-PLOG / +3.16000e+00 +9.29000e-03 +3.00000e+00 +7.65900e+03 /
-PLOG / +1.00000e+01 +8.56000e+28 -6.15000e+00 +2.40300e+04 /
-PLOG / +1.00000e+01 +1.86000e+04 +1.26000e+00 +1.12300e+04 /
-PLOG / +3.16000e+01 +1.28000e+27 -5.42000e+00 +2.53800e+04 /
-PLOG / +3.16000e+01 +2.89000e+02 +1.79000e+00 +1.12400e+04 /
-PLOG / +1.00000e+02 +1.71000e+15 -1.80000e+00 +2.03700e+04 /
-PLOG / +1.00000e+02 +3.90000e-07 +4.21000e+00 +7.31400e+03 /
-P-C3H4+HO2=SC3H5OO +2.53000e+35 -7.26000e+00 +2.63900e+04 !! ref. ANALOGY TO C2H2+HO2 GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +4.99000e+06 -1.02000e+00 +9.15200e+03 /
-PLOG / +1.00000e-02 +1.88000e+26 -8.34000e+00 +9.24900e+03 /
-PLOG / +1.00000e-01 +6.02000e+17 -3.82000e+00 +1.07900e+04 /
-PLOG / +1.00000e-01 +5.2600e+129 -4.17400e+01 +3.59300e+04 /
-PLOG / +3.16000e-01 +2.47000e+48 -1.28200e+01 +2.52200e+04 /
-PLOG / +3.16000e-01 +1.96000e+18 -3.67000e+00 +1.04800e+04 /
-PLOG / +1.00000e+00 +4.06000e+50 -1.30700e+01 +2.72200e+04 /
-PLOG / +1.00000e+00 +4.93000e+21 -4.37000e+00 +1.22200e+04 /
-PLOG / +3.16000e+00 +9.08000e+46 -1.15700e+01 +2.68800e+04 /
-PLOG / +3.16000e+00 +1.92000e+22 -4.28000e+00 +1.30800e+04 /
-PLOG / +1.00000e+01 +4.60000e+43 -1.02400e+01 +2.69300e+04 /
-PLOG / +1.00000e+01 +2.11000e+21 -3.78000e+00 +1.33800e+04 /
-PLOG / +3.16000e+01 +5.61000e+38 -8.49000e+00 +2.62100e+04 /
-PLOG / +3.16000e+01 +1.39000e+20 -3.30000e+00 +1.34100e+04 /
-PLOG / +1.00000e+02 +2.53000e+35 -7.26000e+00 +2.63900e+04 /
-PLOG / +1.00000e+02 +1.42000e+19 -2.91000e+00 +1.34200e+04 /
-CH3CCHO+O2=>CO2+H+CH3CO +2.10000e+09 +9.92900e-01 -2.69000e+02 !! ref. ANALOGY TO CHCHO+O2=CO2+H+HCO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-CH3CCHO+O2=CH3COCHO+O +1.30000e+06 +2.42020e+00 +1.60400e+03 !! ref. ANALOGY TO CHCHO+O2=CHOCHO+O GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PC3H4OH-2+O2=CH3COCHO+OH +2.53000e+12 +0.00000e+00 +0.00000e+00 !! ref. ANALOGY TO C2H2OH+O2=CHOCHO+OH M.SIESE, C.ZETZSCH, Z. PHYS. CHEM. 188(1995) 75-89
-CH2CCH2OH+O2=C3H5O31 +4.64000e+30 -5.51000e+00 +7.33000e+03
-PLOG / +1.00000e-02 +2.83000e+31 -7.74000e+00 +5.06100e+03 /
-PLOG / +1.00000e-01 +7.42000e+39 -9.66000e+00 +6.05200e+03 /
-PLOG / +3.16000e-01 +1.97000e+42 -1.00500e+01 +7.46300e+03 /
-PLOG / +1.00000e+00 +5.52000e+42 -9.87000e+00 +8.63300e+03 /
-PLOG / +3.16000e+00 +3.27000e+41 -9.24000e+00 +9.29700e+03 /
-PLOG / +1.00000e+01 +1.07000e+39 -8.28000e+00 +9.36200e+03 /
-PLOG / +3.16000e+01 +8.38000e+34 -6.89000e+00 +8.49900e+03 /
-PLOG / +1.00000e+02 +4.64000e+30 -5.51000e+00 +7.33000e+03 /
-CH2CCH2OH+O2=CH2O+HOCH2CO +9.27000e+21 -2.74000e+00 +9.36400e+03
-PLOG / +1.00000e-02 +4.13000e+20 -2.57000e+00 +2.36600e+03 /
-PLOG / +1.00000e-01 +5.55000e+20 -2.61000e+00 +2.45800e+03 /
-PLOG / +3.16000e-01 +2.55000e+21 -2.79000e+00 +2.97400e+03 /
-PLOG / +1.00000e+00 +9.03000e+22 -3.21000e+00 +4.29600e+03 /
-PLOG / +3.16000e+00 +7.37000e+24 -3.73000e+00 +6.25900e+03 /
-PLOG / +1.00000e+01 +1.36000e+25 -3.76000e+00 +7.61400e+03 /
-PLOG / +3.16000e+01 +9.70000e+24 -3.66000e+00 +9.23200e+03 /
-PLOG / +1.00000e+02 +9.27000e+21 -2.74000e+00 +9.36400e+03 /
-C3H5O31=>C3H5O32 +2.61000e+10 +2.90000e-01 +2.04000e+04 !! ANOLOGY TO TQJC3H6OH=TQC3H6OI !! ref. FOURNET ET AL.
-C3H5O32=>CH2O+CH2CO+OH +1.99000e+19 -1.50000e+00 +1.08200e+04 !! ANOLOGY TO TQC3H6OI=CH3CHO+CH2O+OH !! ref. FOURNET ET AL.
-C3H5O31=CH2O+HOCH2CO +5.70000e+29 -5.19000e+00 +3.68000e+04 !! ref. ANALOGY TO TC3H5OO=CH2O+CH3CO
-PLOG / +1.00000e-02 +1.6600e+174 -5.55200e+01 +6.03200e+04 /
-PLOG / +1.00000e-02 +2.27000e+35 -7.97000e+00 +3.12800e+04 /
-PLOG / +1.00000e-01 +9.03000e+66 -1.72500e+01 +4.81200e+04 /
-PLOG / +1.00000e-01 +2.08000e+26 -4.96000e+00 +2.87800e+04 /
-PLOG / +3.16000e-01 +1.82000e+43 -9.87000e+00 +3.79600e+04 /
-PLOG / +3.16000e-01 +1.45000e+20 -3.08000e+00 +2.66300e+04 /
-PLOG / +1.00000e+00 +8.64000e+33 -6.88000e+00 +3.43700e+04 /
-PLOG / +1.00000e+00 +1.0600e+130 -3.93800e+01 +5.47000e+04 /
-PLOG / +3.16000e+00 +7.2900e+171 -4.35300e+01 +1.91900e+05 /
-PLOG / +3.16000e+00 +2.35000e+34 -6.87000e+00 +3.57000e+04 /
-PLOG / +1.00000e+01 +1.03000e+32 -6.06000e+00 +3.55000e+04 /
-PLOG / +1.00000e+01 +2.1800e+175 -5.37800e+01 +6.85000e+04 /
-PLOG / +3.16000e+01 +1.85000e+34 -6.57000e+00 +3.85100e+04 /
-PLOG / +3.16000e+01 +1.0700e+185 -5.42200e+01 +8.89900e+04 /
-PLOG / +1.00000e+02 +5.70000e+29 -5.19000e+00 +3.68000e+04 /
-PLOG / +1.00000e+02 +4.68000e+02 +1.81000e+00 +1.81000e+04 /
-C3H5O31=>CH2O+CO+CH2OH +1.33000e+30 -5.19000e+00 +3.68000e+04 !! ref. TC3H5OO=>CH2O+CH3+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +3.8800e+174 -5.55200e+01 +6.03200e+04 /
-PLOG / +1.00000e-02 +5.29000e+35 -7.97000e+00 +3.12800e+04 /
-PLOG / +1.00000e-01 +2.11000e+67 -1.72500e+01 +4.81200e+04 /
-PLOG / +1.00000e-01 +4.85000e+26 -4.96000e+00 +2.87800e+04 /
-PLOG / +3.16000e-01 +4.26000e+43 -9.87000e+00 +3.79600e+04 /
-PLOG / +3.16000e-01 +3.37000e+20 -3.08000e+00 +2.66300e+04 /
-PLOG / +1.00000e+00 +2.02000e+34 -6.88000e+00 +3.43700e+04 /
-PLOG / +1.00000e+00 +2.4600e+130 -3.93800e+01 +5.47000e+04 /
-PLOG / +3.16000e+00 +1.7000e+172 -4.35300e+01 +1.91900e+05 /
-PLOG / +3.16000e+00 +5.49000e+34 -6.87000e+00 +3.57000e+04 /
-PLOG / +1.00000e+01 +2.40000e+32 -6.06000e+00 +3.55000e+04 /
-PLOG / +1.00000e+01 +5.0900e+175 -5.37800e+01 +6.85000e+04 /
-PLOG / +3.16000e+01 +4.32000e+34 -6.57000e+00 +3.85100e+04 /
-PLOG / +3.16000e+01 +2.4900e+185 -5.42200e+01 +8.89900e+04 /
-PLOG / +1.00000e+02 +1.33000e+30 -5.19000e+00 +3.68000e+04 /
-PLOG / +1.00000e+02 +1.09000e+03 +1.81000e+00 +1.81000e+04 /
-SC3H4OH+HO2=CH2COHCH2OOH +1.44000e+32 -6.01000e+00 +6.05360e+03
-SC3H4OH+HO2=CH2COHCH2O+OH +1.64000e+04 +2.74000e+00 +1.14440e+03
-SC3H4OH+HO2=CH2COHCHO+H2O +5.07000e-05 +4.59000e+00 +9.27500e+02
-CH2COHCH2OOH=CH2COHCH2O+OH +1.28000e+27 -3.61000e+00 +4.63331e+04
-CH2COHCH2OOH=CH2COHCHO+H2O +1.48000e+16 -1.12000e+00 +4.59493e+04
-CH2COHCH2O=CH2COHCHO+H +2.57000e+20 -2.06000e+00 +2.20401e+04
-CH2COHCH2O=HCO+C2H3OH +4.75000e+08 +1.14000e+00 +2.09225e+04
-CH2COHCH2O=CH2(OH)OCH2 +1.35000e+18 -1.73000e+00 +1.73865e+04
-CH2COHCH2O=CH2O+SC2H2OH +8.52000e+25 -3.61000e+00 +2.78634e+04
-HOCH2CO(+M)=CH2OH+CO(+M) +1.07000e+12 +6.30000e-01 +1.69000e+04 !! ref. J. PHYS. CHEM. A 2006, 110, 5772-5781; ANALOGY WITH CH3CO=CH3+CO
-LOW / +5.65000e+18 -9.70000e-01 +1.46000e+04 /
-TROE / +6.29000e-01 +8.73000e+09 +5.52000e+00 +7.60000e+07 /
-A-C3H4+HO2=CH3COCH+OH +1.45000e+11 +4.80000e-01 +1.77300e+04 !! ref. ANALOGY TO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +5.49000e+09 +9.10000e-01 +1.85000e+04 /
-PLOG / +1.00000e-02 +2.41000e+07 +1.54000e+00 +1.46900e+04 /
-PLOG / +1.00000e-01 +5.93000e+09 +9.00000e-01 +1.85500e+04 /
-PLOG / +1.00000e-01 +2.48000e+07 +1.54000e+00 +1.47000e+04 /
-PLOG / +3.16000e-01 +6.80000e+09 +8.80000e-01 +1.86400e+04 /
-PLOG / +3.16000e-01 +2.63000e+07 +1.54000e+00 +1.47300e+04 /
-PLOG / +1.00000e+00 +1.56000e+10 +7.70000e-01 +1.90400e+04 /
-PLOG / +1.00000e+00 +2.50000e+07 +1.56000e+00 +1.47900e+04 /
-PLOG / +3.16000e+00 +3.48000e+09 +9.90000e-01 +1.88100e+04 /
-PLOG / +3.16000e+00 +1.47000e+08 +1.32000e+00 +1.50900e+04 /
-PLOG / +1.00000e+01 +5.39000e+10 +6.10000e-01 +2.07400e+04 /
-PLOG / +1.00000e+01 +1.61000e+08 +1.36000e+00 +1.54200e+04 /
-PLOG / +3.16000e+01 +3.70000e+08 +1.23000e+00 +1.59600e+04 /
-PLOG / +3.16000e+01 +1.67000e+07 +1.59000e+00 +1.59100e+04 /
-PLOG / +1.00000e+02 +1.45000e+11 +4.80000e-01 +1.77300e+04 /
-PLOG / +1.00000e+02 +7.21000e+06 +1.73000e+00 +1.60200e+04 /
-A-C3H4+HO2=CH3COCH2+O +5.78000e+18 -2.09000e+00 +2.43500e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +5.50000e+06 +1.19000e+00 +1.28800e+04 /
-PLOG / +1.00000e-02 +2.94000e-04 +4.16000e+00 +7.73600e+03 /
-PLOG / +1.00000e-01 +1.16000e+08 +7.70000e-01 +1.36000e+04 /
-PLOG / +1.00000e-01 +6.14000e-03 +3.81000e+00 +8.39400e+03 /
-PLOG / +3.16000e-01 +1.20000e+07 +1.09000e+00 +1.30500e+04 /
-PLOG / +3.16000e-01 +5.44000e-04 +4.09000e+00 +8.04400e+03 /
-PLOG / +1.00000e+00 +3.02000e+07 +9.80000e-01 +1.33100e+04 /
-PLOG / +1.00000e+00 +2.48000e-04 +4.19000e+00 +8.20300e+03 /
-PLOG / +3.16000e+00 +1.98000e+74 -1.63300e+01 +1.09200e+05 /
-PLOG / +3.16000e+00 +6.57000e+04 +1.85000e+00 +1.23600e+04 /
-PLOG / +1.00000e+01 +7.50000e+14 -1.17000e+00 +1.83500e+04 /
-PLOG / +1.00000e+01 +2.92000e-01 +3.38000e+00 +1.05900e+04 /
-PLOG / +3.16000e+01 +8.63000e+18 -2.27000e+00 +2.22300e+04 /
-PLOG / +3.16000e+01 +1.95000e+00 +3.17000e+00 +1.17400e+04 /
-PLOG / +1.00000e+02 +5.78000e+18 -2.09000e+00 +2.43500e+04 /
-PLOG / +1.00000e+02 +1.10000e-01 +3.52000e+00 +1.19800e+04 /
-A-C3H4+HO2=TC3H5OO +2.53000e+35 -7.26000e+00 +2.63900e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +4.99000e+06 -1.02000e+00 +9.15200e+03 /
-PLOG / +1.00000e-02 +1.88000e+26 -8.34000e+00 +9.24900e+03 /
-PLOG / +1.00000e-01 +6.02000e+17 -3.82000e+00 +1.07900e+04 /
-PLOG / +1.00000e-01 +5.2600e+129 -4.17400e+01 +3.59300e+04 /
-PLOG / +3.16000e-01 +2.47000e+48 -1.28200e+01 +2.52200e+04 /
-PLOG / +3.16000e-01 +1.96000e+18 -3.67000e+00 +1.04800e+04 /
-PLOG / +1.00000e+00 +4.06000e+50 -1.30700e+01 +2.72200e+04 /
-PLOG / +1.00000e+00 +4.93000e+21 -4.37000e+00 +1.22200e+04 /
-PLOG / +3.16000e+00 +9.08000e+46 -1.15700e+01 +2.68800e+04 /
-PLOG / +3.16000e+00 +1.92000e+22 -4.28000e+00 +1.30800e+04 /
-PLOG / +1.00000e+01 +4.60000e+43 -1.02400e+01 +2.69300e+04 /
-PLOG / +1.00000e+01 +2.11000e+21 -3.78000e+00 +1.33800e+04 /
-PLOG / +3.16000e+01 +5.61000e+38 -8.49000e+00 +2.62100e+04 /
-PLOG / +3.16000e+01 +1.39000e+20 -3.30000e+00 +1.34100e+04 /
-PLOG / +1.00000e+02 +2.53000e+35 -7.26000e+00 +2.63900e+04 /
-PLOG / +1.00000e+02 +1.42000e+19 -2.91000e+00 +1.34200e+04 /
-A-C3H4+HO2=CH2O+CH3CO +2.47000e+16 -1.70000e+00 +2.00300e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +3.90000e+13 -1.17000e+00 +1.37500e+04 /
-PLOG / +1.00000e-02 +8.43000e+00 +2.56000e+00 +7.38200e+03 /
-PLOG / +1.00000e-01 +4.26000e+00 +2.64000e+00 +7.25300e+03 /
-PLOG / +1.00000e-01 +1.56000e+13 -1.05000e+00 +1.35200e+04 /
-PLOG / +3.16000e-01 +2.59000e-06 +4.34000e+00 +4.52500e+03 /
-PLOG / +3.16000e-01 +6.90000e+09 -0.00000e+00 +1.17200e+04 /
-PLOG / +1.00000e+00 +3.3300e+102 -2.41800e+01 +1.38600e+05 /
-PLOG / +1.00000e+00 +8.07000e+07 +6.00000e-01 +1.08500e+04 /
-PLOG / +3.16000e+00 +5.22000e+15 -1.75000e+00 +1.51800e+04 /
-PLOG / +3.16000e+00 +3.54000e+00 +2.69000e+00 +8.02500e+03 /
-PLOG / +1.00000e+01 +7.32000e+35 -7.77000e+00 +2.69700e+04 /
-PLOG / +1.00000e+01 +9.84000e+06 +9.10000e-01 +1.17100e+04 /
-PLOG / +3.16000e+01 +1.78000e+28 -5.30000e+00 +2.51300e+04 /
-PLOG / +3.16000e+01 +1.79000e+04 +1.70000e+00 +1.12500e+04 /
-PLOG / +1.00000e+02 +2.47000e+16 -1.70000e+00 +2.00300e+04 /
-PLOG / +1.00000e+02 +4.32000e-06 +4.31000e+00 +6.82900e+03 /
-A-C3H4+HO2=>CH2O+CH3+CO +5.77000e+16 -1.70000e+00 +2.00300e+04 !! ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-PLOG / +1.00000e-02 +9.10000e+13 -1.17000e+00 +1.37500e+04 /
-PLOG / +1.00000e-02 +1.97000e+01 +2.56000e+00 +7.38200e+03 /
-PLOG / +1.00000e-01 +9.94000e+00 +2.64000e+00 +7.25300e+03 /
-PLOG / +1.00000e-01 +3.63000e+13 -1.05000e+00 +1.35200e+04 /
-PLOG / +3.16000e-01 +6.05000e-06 +4.34000e+00 +4.52500e+03 /
-PLOG / +3.16000e-01 +1.61000e+10 -0.00000e+00 +1.17200e+04 /
-PLOG / +1.00000e+00 +7.7700e+102 -2.41800e+01 +1.38600e+05 /
-PLOG / +1.00000e+00 +1.88000e+08 +6.00000e-01 +1.08500e+04 /
-PLOG / +3.16000e+00 +1.22000e+16 -1.75000e+00 +1.51800e+04 /
-PLOG / +3.16000e+00 +8.26000e+00 +2.69000e+00 +8.02500e+03 /
-PLOG / +1.00000e+01 +1.71000e+36 -7.77000e+00 +2.69700e+04 /
-PLOG / +1.00000e+01 +2.30000e+07 +9.10000e-01 +1.17100e+04 /
-PLOG / +3.16000e+01 +4.14000e+28 -5.30000e+00 +2.51300e+04 /
-PLOG / +3.16000e+01 +4.19000e+04 +1.70000e+00 +1.12500e+04 /
-PLOG / +1.00000e+02 +5.77000e+16 -1.70000e+00 +2.00300e+04 /
-PLOG / +1.00000e+02 +1.01000e-05 +4.31000e+00 +6.82900e+03 /
-
-SC2H2OH+HCO=CH2COHCHO +1.81000e+13 +0.00000e+00 +0.00000e+00
-CH2COHCHO+H=CH2COHCO+H2 +1.34000e+13 +0.00000e+00 +3.30000e+03
-CH2COHCHO+O=CH2COHCO+OH +5.94000e+12 +0.00000e+00 +1.86800e+03
-CH2COHCHO+OH=CH2COHCO+H2O +9.24000e+06 +1.50000e+00 -9.62000e+02
-CH2COHCHO+O2=CH2COHCO+HO2 +1.00500e+13 +0.00000e+00 +4.07000e+04
-CH2COHCHO+HO2=CH2COHCO+H2O2 +3.01000e+12 +0.00000e+00 +1.19200e+04
-CH2COHCHO+CH3=CH2COHCO+CH4 +2.60800e+06 +1.78000e+00 +5.91100e+03
-CH2COHCHO+C2H3=CH2COHCO+C2H4 +1.74000e+12 +0.00000e+00 +8.44000e+03
-CH2COHCHO+CH3O=CH2COHCO+CH3OH +1.00000e+12 +0.00000e+00 +3.30000e+03
-CH2COHCHO+CH3O2=CH2COHCO+CH3O2H +3.01000e+12 +0.00000e+00 +1.19200e+04
-SC2H2OH+CO=CH2COHCO +1.51000e+11 +0.00000e+00 +4.81000e+03
-SC2H2OH=C2H2OH +2.65000e+36 -8.86000e+00 +5.10190e+04 !! ANALOGY WITH CH3CHOH REACTIONS
-SC2H2OH=CH2CO+H +5.69000e+52 -1.33800e+01 +4.50490e+04 !! ANALOGY WITH CH3CHOH REACTIONS
-SC2H2OH=HCCOH+H +1.57200e+12 +6.40000e-01 +5.02920e+04
-SC2H2OH+O2=CH2CO+HO2 +5.26000e+17 -1.63800e+00 +8.69000e+02 !! ANALOGY WITH CH3CHOH REACTIONS
-SC2H2OH+O2=HCCOH+HO2 +5.51200e+03 +2.49500e+00 -4.14000e+02 !! ANALOGY WITH CH3CHOH REACTIONS
-
-!# Reactions of C2H3CHO
-C2H3CHO+H=>C2H3+CO+H2 4.090e+09 1.160 2404.40
-C2H3CHO+O=>C2H3+CO+OH 5.840e+12 0.000 1809.27
-C2H3CHO+OH=>C2H3+CO+H2O 2.890e+08 1.350 -1572.66
-C2H3CHO+HO2=>C2H3+CO+H2O2 4.090e+04 2.500 10203.15
-C2H3CHO+CH3=>C2H3+CO+CH4 3.490e-08 6.210 1630.02
-
-!# Reactions of C3H5
-A-C3H5=T-C3H5 +2.80000e+43 -9.27000e+00 +7.40000e+04 !! ref. DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589
-PLOG / +1.00000e-01 +3.90000e+59 -1.54200e+01 +7.54000e+04 /
-PLOG / +1.00000e+00 +7.06000e+56 -1.40800e+01 +7.58680e+04 /
-PLOG / +2.00000e+00 +4.80000e+55 -1.35900e+01 +7.59490e+04 /
-PLOG / +5.00000e+00 +4.86000e+53 -1.28100e+01 +7.58830e+04 /
-PLOG / +1.00000e+01 +6.40000e+51 -1.21200e+01 +7.57000e+04 /
-PLOG / +1.00000e+02 +2.80000e+43 -9.27000e+00 +7.40000e+04 /
-A-C3H5=S-C3H5 +4.86000e+44 -9.84000e+00 +7.34000e+04 !! ref. DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589
-PLOG / +1.00000e-01 +1.30000e+55 -1.45300e+01 +7.38000e+04 /
-PLOG / +1.00000e+00 +5.00000e+51 -1.30200e+01 +7.33000e+04 /
-PLOG / +1.00000e+01 +9.70000e+48 -1.17300e+01 +7.37000e+04 /
-PLOG / +1.00000e+02 +4.86000e+44 -9.84000e+00 +7.34000e+04 /
-T-C3H5=S-C3H5 +5.80000e+51 -1.24300e+01 +5.92000e+04 !! ref. MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429-9438
-PLOG / +1.00000e-01 +1.60000e+44 -1.21600e+01 +5.22000e+04 /
-PLOG / +1.00000e+00 +1.50000e+48 -1.27100e+01 +5.39000e+04 /
-PLOG / +1.00000e+01 +5.10000e+52 -1.33700e+01 +5.72000e+04 /
-PLOG / +1.00000e+02 +5.80000e+51 -1.24300e+01 +5.92000e+04 /
-A-C3H5+H=A-C3H4+H2 4.140E+04 2.743 3591.00 !! SJ Klippenstein - unpublished.
-A-C3H5+OH=A-C3H4+H2O 1.809e+13 0.000 0.00 !! ref. Tsang 1991 (A*3)
-A-C3H5+CH3=A-C3H4+CH4 3.000e+12 -0.320 -131.45 !! LASKIN ET AL. IJCK 32 589-614 2000
-A-C3H5+C2H3=A-C3H4+C2H4 2.410e+12 0.000 0.00
-A-C3H5+C2H5=A-C3H4+C2H6 9.640e+11 0.000 -131.45
-2A-C3H5=A-C3H4+C3H6 +1.4600e+28 -5.5000e+00 +7.4100e+03 !! ref. FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776
-PLOG / +1.0000e+00 +4.7700e+40 -9.3000e+00 +1.2470e+04 /
-PLOG / +4.0000e+00 +3.9700e+32 -6.8000e+00 +9.1800e+03 /
-PLOG / +1.0000e+01 +1.4600e+28 -5.5000e+00 +7.4100e+03 /
-A-C3H5+C2H5=C2H4+C3H6 +4.0000e+11 +0.0000e+00 +0.0000e+00 !! ref. DAGAUT, P. ET AL., CST 71, 111(1990).
-A-C3H5+O2=A-C3H4+HO2 2.06E+04 2.19 1.76E+04 !! ref. LEE AND BOZZELLI, PROC. COMBUST. INST. 2005, 30, 1015-1022
-PLOG / 0.01 6.250000E+02 2.62 16690.0/
-PLOG / 0.1 9.650000E+02 2.57 16800.0/
-PLOG / 1.0 2.060000E+04 2.19 17600.0/
-PLOG / 10.0 2.90000E+07 1.30 19830.0/
-A-C3H5+O2=C2H3CHO+OH 3.36E05 1.81 1810.00 !! ref. LEE AND BOZZELLI, PROC. COMBUST. INST. 2005, 30, 1015-1022
-PLOG / 0.01 2.150000E+04 2.15 18480.0/
-PLOG / 0.1 2.950000E+04 2.11 18560.0/
-PLOG / 1.0 3.360000E+05 1.81 19190.0/
-PLOG / 10.0 3.580000E+08 0.96 21270.0/
-A-C3H5+O2=CH2CHO+CH2O 3.08E09 0.37 1.69E04 !! ref. LEE AND BOZZELLI, PROC. COMBUST. INST. 2005, 30, 1015-1022
-PLOG / 0.01 1.170000E+04 1.91 13650.0/
-PLOG / 0.1 1.050000E+05 1.64 14190.0/
-PLOG / 1.0 3.080000E+09 0.37 16900.0/
-PLOG / 10.0 7.60000E+15 -1.41 21850.0/
-A-C3H5+O2=>CH2O+C2H2+OH 9.71E20 -2.70 2.50E+04 !! ref. LEE AND BOZZELLI, PROC. COMBUST. INST. 2005, 30, 1015-1022
-PLOG / 0.01 2.600000E+11 -0.02 18500.0/
-PLOG / 0.1 5.680000E+14 -0.97 20670.0/
-PLOG / 1.0 1.410000E+18 -1.88 23830.0/
-PLOG / 10.0 5.350000E+18 -1.93 26910.0/
-
-S-C3H5+O2=SC3H5OO +8.10000e+29 -5.32000e+00 +6.90900e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +4.71000e+26 -6.57000e+00 +6.93700e+03 /
-PLOG / +1.00000e-01 +2.51000e+34 -8.40000e+00 +4.82800e+03 /
-PLOG / +3.16000e-01 +9.99000e+37 -9.13000e+00 +5.55300e+03 /
-PLOG / +1.00000e+00 +1.28000e+40 -9.39000e+00 +6.83200e+03 /
-PLOG / +3.16000e+00 +8.20000e+39 -8.99000e+00 +7.82900e+03 /
-PLOG / +1.00000e+01 +4.15000e+37 -8.01000e+00 +8.14800e+03 /
-PLOG / +3.16000e+01 +8.57000e+33 -6.68000e+00 +7.74400e+03 /
-PLOG / +1.00000e+02 +8.10000e+29 -5.32000e+00 +6.90900e+03 /
-S-C3H5+O2=CH3CCHO+OH +5.11000e+15 -1.02000e+00 +1.09700e+04 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +4.60000e+08 +8.20000e-01 +2.14000e+03 /
-PLOG / +1.00000e-01 +5.95000e+08 +7.90000e-01 +2.23100e+03 /
-PLOG / +3.16000e-01 +1.09000e+09 +7.20000e-01 +2.44500e+03 /
-PLOG / +1.00000e+00 +5.81000e+09 +5.20000e-01 +3.04600e+03 /
-PLOG / +3.16000e+00 +1.94000e+11 +1.00000e-01 +4.36400e+03 /
-PLOG / +1.00000e+01 +2.94000e+13 -4.90000e-01 +6.47700e+03 /
-PLOG / +3.16000e+01 +2.27000e+15 -9.80000e-01 +8.91900e+03 /
-PLOG / +1.00000e+02 +5.11000e+15 -1.02000e+00 +1.09700e+04 /
-S-C3H5+O2=CH3CHCHO+O +3.47000e+13 -2.40000e-01 +8.63900e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +1.84000e+09 +8.30000e-01 +1.96300e+03 /
-PLOG / +1.00000e-01 +2.34000e+09 +8.10000e-01 +2.04900e+03 /
-PLOG / +3.16000e-01 +4.10000e+09 +7.40000e-01 +2.25000e+03 /
-PLOG / +1.00000e+00 +1.91000e+10 +5.50000e-01 +2.80700e+03 /
-PLOG / +3.16000e+00 +4.47000e+11 +1.80000e-01 +4.01400e+03 /
-PLOG / +1.00000e+01 +2.99000e+13 -3.10000e-01 +5.86200e+03 /
-PLOG / +3.16000e+01 +3.85000e+14 -5.90000e-01 +7.71300e+03 /
-PLOG / +1.00000e+02 +3.47000e+13 -2.40000e-01 +8.63900e+03 /
-S-C3H5+O2=CH3CHCO+OH +7.33000e+06 +1.42000e+00 +1.31000e+04 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +1.61000e+01 +2.92000e+00 +6.82200e+03 /
-PLOG / +1.00000e-01 +1.81000e+01 +2.91000e+00 +6.86300e+03 /
-PLOG / +3.16000e-01 +2.38000e+01 +2.88000e+00 +6.95900e+03 /
-PLOG / +1.00000e+00 +5.27000e+01 +2.78000e+00 +7.23800e+03 /
-PLOG / +3.16000e+00 +3.77000e+02 +2.55000e+00 +7.94800e+03 /
-PLOG / +1.00000e+01 +1.46000e+04 +2.11000e+00 +9.35600e+03 /
-PLOG / +3.16000e+01 +1.10000e+06 +1.61000e+00 +1.13300e+04 /
-PLOG / +1.00000e+02 +7.33000e+06 +1.42000e+00 +1.31000e+04 /
-S-C3H5+O2=C2H3CHO+OH +8.16000e+16 -1.34000e+00 +7.00500e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +4.51000e+14 -8.50000e-01 +1.31900e+03 /
-PLOG / +1.00000e-01 +4.73000e+14 -8.50000e-01 +1.33700e+03 /
-PLOG / +3.16000e-01 +6.20000e+14 -8.90000e-01 +1.43000e+03 /
-PLOG / +1.00000e+00 +2.46000e+15 -1.05000e+00 +1.91200e+03 /
-PLOG / +3.16000e+00 +7.29000e+16 -1.46000e+00 +3.19400e+03 /
-PLOG / +1.00000e+01 +4.24000e+18 -1.93000e+00 +5.09400e+03 /
-PLOG / +3.16000e+01 +1.18000e+19 -2.01000e+00 +6.66600e+03 /
-PLOG / +1.00000e+02 +8.16000e+16 -1.34000e+00 +7.00500e+03 /
-S-C3H5+O2=CH2CHOCHO+H +6.81000e+18 -1.93000e+00 +8.29700e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +4.90000e+15 -1.20000e+00 +1.68000e+03 /
-PLOG / +1.00000e-01 +5.11000e+15 -1.20000e+00 +1.69400e+03 /
-PLOG / +3.16000e-01 +6.64000e+15 -1.23000e+00 +1.78300e+03 /
-PLOG / +1.00000e+00 +2.67000e+16 -1.40000e+00 +2.26700e+03 /
-PLOG / +3.16000e+00 +8.46000e+17 -1.81000e+00 +3.57300e+03 /
-PLOG / +1.00000e+01 +5.18000e+19 -2.29000e+00 +5.51300e+03 /
-PLOG / +3.16000e+01 +2.41000e+20 -2.43000e+00 +7.31600e+03 /
-PLOG / +1.00000e+02 +6.81000e+18 -1.93000e+00 +8.29700e+03 /
-S-C3H5+O2=CH3COCHO+H +4.68000e+12 -6.40000e-01 +7.36400e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +3.83000e+08 +3.60000e-01 +2.59000e+02 /
-PLOG / +1.00000e-01 +4.18000e+08 +3.50000e-01 +2.91300e+02 /
-PLOG / +3.16000e-01 +5.81000e+08 +3.10000e-01 +4.09800e+02 /
-PLOG / +1.00000e+00 +2.39000e+09 +1.40000e-01 +9.14800e+02 /
-PLOG / +3.16000e+00 +7.40000e+10 -2.70000e-01 +2.22000e+03 /
-PLOG / +1.00000e+01 +5.24000e+12 -7.70000e-01 +4.17500e+03 /
-PLOG / +3.16000e+01 +5.09000e+13 -1.00000e+00 +6.12700e+03 /
-PLOG / +1.00000e+02 +4.68000e+12 -6.40000e-01 +7.36400e+03 /
-S-C3H5+O2=CH3+CHOCHO +7.49000e+15 -1.17000e+00 +7.57600e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +1.82000e+12 -3.00000e-01 +7.45200e+02 /
-PLOG / +1.00000e-01 +1.93000e+12 -3.10000e-01 +7.66700e+02 /
-PLOG / +3.16000e-01 +2.56000e+12 -3.50000e-01 +8.66800e+02 /
-PLOG / +1.00000e+00 +1.03000e+13 -5.10000e-01 +1.35700e+03 /
-PLOG / +3.16000e+00 +3.15000e+14 -9.20000e-01 +2.65500e+03 /
-PLOG / +1.00000e+01 +2.28000e+16 -1.42000e+00 +4.62800e+03 /
-PLOG / +3.16000e+01 +1.43000e+17 -1.59000e+00 +6.48000e+03 /
-PLOG / +1.00000e+02 +7.49000e+15 -1.17000e+00 +7.57600e+03 /
-S-C3H5+O2=CH2O+CH3CO +1.11000e+16 -1.48000e+00 +6.90600e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +8.00000e+14 -1.31000e+00 +1.70900e+03 /
-PLOG / +1.00000e-01 +8.24000e+14 -1.31000e+00 +1.71800e+03 /
-PLOG / +3.16000e-01 +1.05000e+15 -1.34000e+00 +1.79700e+03 /
-PLOG / +1.00000e+00 +4.18000e+15 -1.51000e+00 +2.27400e+03 /
-PLOG / +3.16000e+00 +2.30000e+18 -2.27000e+00 +4.42900e+03 /
-PLOG / +1.00000e+01 +3.06000e+17 -2.00000e+00 +4.52800e+03 /
-PLOG / +3.16000e+01 +4.91000e+18 -2.29000e+00 +6.70900e+03 /
-PLOG / +1.00000e+02 +1.11000e+16 -1.48000e+00 +6.90600e+03 /
-S-C3H5+O2=CH3CHO+HCO +1.32000e+21 -2.49000e+00 +8.43900e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +3.03000e+18 -1.90000e+00 +2.18700e+03 /
-PLOG / +1.00000e-01 +3.05000e+18 -1.90000e+00 +2.18600e+03 /
-PLOG / +3.16000e-01 +3.73000e+18 -1.93000e+00 +2.24600e+03 /
-PLOG / +1.00000e+00 +1.50000e+19 -2.10000e+00 +2.71200e+03 /
-PLOG / +3.16000e+00 +5.19000e+20 -2.52000e+00 +4.03200e+03 /
-PLOG / +1.00000e+01 +1.49000e+22 -2.90000e+00 +5.75200e+03 /
-PLOG / +3.16000e+01 +1.56000e+23 -3.14000e+00 +7.82400e+03 /
-PLOG / +1.00000e+02 +1.32000e+21 -2.49000e+00 +8.43900e+03 /
-S-C3H5+O2=CO2+C2H5 +9.18000e+18 -2.39000e+00 +8.50800e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +1.66000e+16 -1.77000e+00 +2.16000e+03 /
-PLOG / +1.00000e-01 +1.69000e+16 -1.77000e+00 +2.16400e+03 /
-PLOG / +3.16000e-01 +2.12000e+16 -1.80000e+00 +2.23600e+03 /
-PLOG / +1.00000e+00 +8.51000e+16 -1.97000e+00 +2.70900e+03 /
-PLOG / +3.16000e+00 +2.85000e+18 -2.39000e+00 +4.02500e+03 /
-PLOG / +1.00000e+01 +1.20000e+20 -2.81000e+00 +5.85800e+03 /
-PLOG / +3.16000e+01 +6.93000e+20 -2.98000e+00 +7.74800e+03 /
-PLOG / +1.00000e+02 +9.18000e+18 -2.39000e+00 +8.50800e+03 /
-S-C3H5+O2=CH2OH+CH2CO +6.81000e+07 +6.30000e-01 +3.59000e+03 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +9.08000e+09 -1.30000e-01 +6.34000e+02 /
-PLOG / +1.00000e-01 +9.69000e+09 -1.30000e-01 +6.58400e+02 /
-PLOG / +3.16000e-01 +1.31000e+10 -1.70000e-01 +7.65800e+02 /
-PLOG / +1.00000e+00 +5.31000e+10 -3.40000e-01 +1.26100e+03 /
-PLOG / +3.16000e+00 +3.72000e+12 -8.50000e-01 +2.82000e+03 /
-PLOG / +1.00000e+01 +3.19000e+07 +6.00000e-01 -2.62000e+01 /
-PLOG / +3.16000e+01 +3.09000e+11 -4.70000e-01 +4.10600e+03 /
-PLOG / +1.00000e+02 +6.81000e+07 +6.30000e-01 +3.59000e+03 /
-T-C3H5+O2=TC3H5OO +3.41000e+39 -8.04000e+00 +1.43600e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +1.55000e+24 -5.45000e+00 +9.66200e+03 /
-PLOG / +1.00000e-02 +1.78000e-09 +4.15000e+00 -4.70700e+03 /
-PLOG / +1.00000e-01 +3.48000e+56 -1.50100e+01 +1.91600e+04 /
-PLOG / +1.00000e-01 +2.36000e+22 -4.52000e+00 +2.83900e+03 /
-PLOG / +3.16000e-01 +1.25000e+64 -1.69700e+01 +2.12900e+04 /
-PLOG / +3.16000e-01 +2.00000e+26 -5.43000e+00 +2.72500e+03 /
-PLOG / +1.00000e+00 +3.34000e+61 -1.57900e+01 +2.01500e+04 /
-PLOG / +1.00000e+00 +6.13000e+28 -5.89000e+00 +3.15400e+03 /
-PLOG / +3.16000e+00 +7.34000e+53 -1.31100e+01 +1.73000e+04 /
-PLOG / +3.16000e+00 +2.14000e+29 -5.80000e+00 +3.52000e+03 /
-PLOG / +1.00000e+01 +4.16000e+48 -1.12100e+01 +1.60000e+04 /
-PLOG / +1.00000e+01 +3.48000e+28 -5.37000e+00 +3.63600e+03 /
-PLOG / +3.16000e+01 +2.33000e+43 -9.38000e+00 +1.48100e+04 /
-PLOG / +3.16000e+01 +3.32000e+27 -4.95000e+00 +3.61000e+03 /
-PLOG / +1.00000e+02 +3.41000e+39 -8.04000e+00 +1.43600e+04 /
-PLOG / +1.00000e+02 +1.03000e+27 -4.72000e+00 +3.68000e+03 /
-T-C3H5+O2=CH3COCH2+O +9.27000e+25 -3.80000e+00 +1.39100e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +7.16000e+20 -2.67000e+00 +6.74200e+03 /
-PLOG / +1.00000e-02 +1.24000e+10 +6.20000e-01 -2.77600e+02 /
-PLOG / +1.00000e-01 +7.02000e+20 -2.67000e+00 +6.71300e+03 /
-PLOG / +1.00000e-01 +1.29000e+10 +6.20000e-01 -2.47700e+02 /
-PLOG / +3.16000e-01 +8.97000e+20 -2.70000e+00 +6.72400e+03 /
-PLOG / +3.16000e-01 +1.51000e+10 +6.00000e-01 -1.62500e+02 /
-PLOG / +1.00000e+00 +6.45000e+20 -2.65000e+00 +6.48900e+03 /
-PLOG / +1.00000e+00 +1.84000e+10 +5.80000e-01 +3.84000e+01 /
-PLOG / +3.16000e+00 +4.09000e+20 -2.53000e+00 +6.40600e+03 /
-PLOG / +3.16000e+00 +8.86000e+09 +6.70000e-01 +2.48000e+02 /
-PLOG / +1.00000e+01 +1.60000e+23 -3.22000e+00 +8.69700e+03 /
-PLOG / +1.00000e+01 +6.67000e+09 +7.20000e-01 +7.78100e+02 /
-PLOG / +3.16000e+01 +2.85000e+25 -3.77000e+00 +1.15300e+04 /
-PLOG / +3.16000e+01 +1.43000e+09 +9.20000e-01 +1.21900e+03 /
-PLOG / +1.00000e+02 +9.27000e+25 -3.80000e+00 +1.39100e+04 /
-PLOG / +1.00000e+02 +7.14000e+07 +1.28000e+00 +1.40100e+03 /
-T-C3H5+O2=CH3COCHO+H +3.28000e+31 -5.76000e+00 +1.62500e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +4.79000e+14 -1.03000e+00 +9.12000e+02 /
-PLOG / +1.00000e-02 +2.80000e-04 +4.04000e+00 -7.01900e+03 /
-PLOG / +1.00000e-01 +5.03000e+14 -1.04000e+00 +9.22500e+02 /
-PLOG / +1.00000e-01 +3.45000e-04 +4.01000e+00 -6.97800e+03 /
-PLOG / +3.16000e-01 +6.43000e+14 -1.07000e+00 +9.82900e+02 /
-PLOG / +3.16000e-01 +9.73000e-04 +3.89000e+00 -6.76800e+03 /
-PLOG / +1.00000e+00 +3.73000e+15 -1.29000e+00 +1.44100e+03 /
-PLOG / +1.00000e+00 +4.98000e-01 +3.15000e+00 -5.49600e+03 /
-PLOG / +3.16000e+00 +2.44000e+18 -2.13000e+00 +3.23400e+03 /
-PLOG / +3.16000e+00 +1.34000e+05 +1.67000e+00 -2.93100e+03 /
-PLOG / +1.00000e+01 +1.30000e+15 -1.09000e+00 +2.39300e+03 /
-PLOG / +1.00000e+01 +4.50000e+15 -3.08000e+00 -4.83600e+03 /
-PLOG / +3.16000e+01 +3.57000e+33 -6.50000e+00 +1.49100e+04 /
-PLOG / +3.16000e+01 +3.84000e+10 +2.20000e-01 +9.41300e+02 /
-PLOG / +1.00000e+02 +3.28000e+31 -5.76000e+00 +1.62500e+04 /
-PLOG / +1.00000e+02 +2.75000e+08 +8.30000e-01 +8.57600e+02 /
-T-C3H5+O2=CH2O+CH3CO +3.03000e+33 -6.28000e+00 +1.60000e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +2.77000e+36 -7.60000e+00 +1.26400e+04 /
-PLOG / +1.00000e-02 +5.04000e+15 -1.28000e+00 +5.15300e+02 /
-PLOG / +1.00000e-01 +2.70000e+36 -7.60000e+00 +1.26100e+04 /
-PLOG / +1.00000e-01 +5.10000e+15 -1.28000e+00 +5.13000e+02 /
-PLOG / +3.16000e-01 +2.17000e+36 -7.57000e+00 +1.24900e+04 /
-PLOG / +3.16000e-01 +5.34000e+15 -1.29000e+00 +5.20600e+02 /
-PLOG / +1.00000e+00 +3.03000e+35 -7.32000e+00 +1.18200e+04 /
-PLOG / +1.00000e+00 +6.76000e+15 -1.31000e+00 +6.45700e+02 /
-PLOG / +3.16000e+00 +1.59000e+36 -7.47000e+00 +1.24600e+04 /
-PLOG / +3.16000e+00 +1.05000e+16 -1.36000e+00 +1.06600e+03 /
-PLOG / +1.00000e+01 +5.76000e+35 -7.20000e+00 +1.34300e+04 /
-PLOG / +1.00000e+01 +2.84000e+15 -1.18000e+00 +1.42900e+03 /
-PLOG / +3.16000e+01 +3.54000e+20 -2.57000e+00 +5.57800e+03 /
-PLOG / +3.16000e+01 +1.14000e+69 -1.92300e+01 +1.47600e+04 /
-PLOG / +1.00000e+02 +3.03000e+33 -6.28000e+00 +1.60000e+04 /
-PLOG / +1.00000e+02 +4.68000e+10 +1.90000e-01 +8.30600e+02 /
-T-C3H5+O2=>CH2O+CH3+CO +7.07000e+33 -6.28000e+00 +1.60000e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +6.47000e+36 -7.60000e+00 +1.26400e+04 /
-PLOG / +1.00000e-02 +1.18000e+16 -1.28000e+00 +5.15300e+02 /
-PLOG / +1.00000e-01 +6.29000e+36 -7.60000e+00 +1.26100e+04 /
-PLOG / +1.00000e-01 +1.19000e+16 -1.28000e+00 +5.13000e+02 /
-PLOG / +3.16000e-01 +5.06000e+36 -7.57000e+00 +1.24900e+04 /
-PLOG / +3.16000e-01 +1.26000e+16 -1.29000e+00 +5.20600e+02 /
-PLOG / +1.00000e+00 +7.07000e+35 -7.32000e+00 +1.18200e+04 /
-PLOG / +1.00000e+00 +1.58000e+16 -1.31000e+00 +6.45700e+02 /
-PLOG / +3.16000e+00 +3.72000e+36 -7.47000e+00 +1.24600e+04 /
-PLOG / +3.16000e+00 +2.44000e+16 -1.36000e+00 +1.06600e+03 /
-PLOG / +1.00000e+01 +1.34000e+36 -7.20000e+00 +1.34300e+04 /
-PLOG / +1.00000e+01 +6.64000e+15 -1.18000e+00 +1.42900e+03 /
-PLOG / +3.16000e+01 +8.26000e+20 -2.57000e+00 +5.57800e+03 /
-PLOG / +3.16000e+01 +2.66000e+69 -1.92300e+01 +1.47600e+04 /
-PLOG / +1.00000e+02 +7.07000e+33 -6.28000e+00 +1.60000e+04 /
-PLOG / +1.00000e+02 +1.09000e+11 +1.90000e-01 +8.30600e+02 /
-T-C3H5+O2=C2H5+CO2 +1.21000e+32 -6.32000e+00 +1.61900e+04 !! ref. GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +2.37000e+35 -7.76000e+00 +1.26300e+04 /
-PLOG / +1.00000e-02 +6.27000e+13 -1.16000e+00 +4.06300e+02 /
-PLOG / +1.00000e-01 +1.73000e+35 -7.72000e+00 +1.25200e+04 /
-PLOG / +1.00000e-01 +6.24000e+13 -1.16000e+00 +4.01400e+02 /
-PLOG / +3.16000e-01 +4.47000e+34 -7.55000e+00 +1.21400e+04 /
-PLOG / +3.16000e-01 +6.12000e+13 -1.16000e+00 +3.97000e+02 /
-PLOG / +1.00000e+00 +7.25000e+31 -6.70000e+00 +1.04400e+04 /
-PLOG / +1.00000e+00 +5.32000e+13 -1.14000e+00 +4.46700e+02 /
-PLOG / +3.16000e+00 +3.63000e+35 -7.75000e+00 +1.28300e+04 /
-PLOG / +3.16000e+00 +1.45000e+14 -1.26000e+00 +9.87700e+02 /
-PLOG / +1.00000e+01 +2.09000e+35 -7.53000e+00 +1.40500e+04 /
-PLOG / +1.00000e+01 +5.02000e+13 -1.11000e+00 +1.40900e+03 /
-PLOG / +3.16000e+01 +3.84000e+18 -2.44000e+00 +5.40800e+03 /
-PLOG / +3.16000e+01 +1.40000e+70 -2.01100e+01 +1.54300e+04 /
-PLOG / +1.00000e+02 +1.21000e+32 -6.32000e+00 +1.61900e+04 /
-PLOG / +1.00000e+02 +9.21000e+08 +2.50000e-01 +8.55300e+02 /
-TC3H5OO=CH3COCH2+O +4.30000e+48 -1.03100e+01 +5.60900e+04 !! ANALOGY TO C2H3OO=CH2CHO+O
-PLOG / +1.00000e-02 +2.7000e+180 -4.81900e+01 +1.69300e+05 /
-PLOG / +1.00000e-02 +1.47000e+30 -6.64000e+00 +4.11100e+04 /
-PLOG / +1.00000e-01 +3.90000e+38 -8.69000e+00 +4.27700e+04 /
-PLOG / +1.00000e-01 +9.65000e-12 +5.96000e+00 +2.28900e+04 /
-PLOG / +3.16000e-01 +4.57000e+47 -1.12100e+01 +4.70500e+04 /
-PLOG / +3.16000e-01 +3.95000e+22 -3.71000e+00 +3.62700e+04 /
-PLOG / +1.00000e+00 +7.62000e+81 -2.12800e+01 +6.50800e+04 /
-PLOG / +1.00000e+00 +2.39000e+33 -6.62000e+00 +4.12800e+04 /
-PLOG / +3.16000e+00 +1.86000e+68 -1.68300e+01 +6.06800e+04 /
-PLOG / +3.16000e+00 +6.37000e+31 -5.96000e+00 +4.12600e+04 /
-PLOG / +1.00000e+01 +2.02000e+55 -1.26900e+01 +5.58400e+04 /
-PLOG / +1.00000e+01 +2.13000e+29 -5.10000e+00 +4.07100e+04 /
-PLOG / +3.16000e+01 +1.11000e+53 -1.17900e+01 +5.66900e+04 /
-PLOG / +3.16000e+01 +4.66000e+27 -4.50000e+00 +4.05300e+04 /
-PLOG / +1.00000e+02 +4.30000e+48 -1.03100e+01 +5.60900e+04 /
-PLOG / +1.00000e+02 +5.99000e+25 -3.85000e+00 +4.01200e+04 /
-TC3H5OO=C2H5+CO2 +7.01000e+37 -8.06000e+00 +4.22000e+04 !! ref. ANALOGY TO C2H3OO=CO2+CH3
-PLOG / +1.00000e-01 +1.2100e+118 -3.31300e+01 +7.37900e+04 /
-PLOG / +1.00000e-01 +1.96000e+29 -6.29000e+00 +3.09200e+04 /
-PLOG / +3.16000e-01 +8.56000e+32 -7.21000e+00 +3.35500e+04 /
-PLOG / +3.16000e-01 +5.10000e-66 +2.13700e+01 -1.11100e+04 / !! bad activation energy
-PLOG / +1.00000e+00 +3.27000e+33 -7.22000e+00 +3.49900e+04 /
-PLOG / +1.00000e+00 +1.76000e-47 +1.58500e+01 -5.28300e+03 /
-PLOG / +1.00000e+01 +8.16000e+32 -6.76000e+00 +3.72700e+04 /
-PLOG / +1.00000e+01 +4.62000e+00 +2.10000e+00 +1.71700e+04 /
-PLOG / +3.16000e+01 +7.01000e+37 -8.06000e+00 +4.22000e+04 /
-PLOG / +3.16000e+01 +3.49000e+14 -1.58000e+00 +2.64700e+04 /
-TC3H5OO=CH3COCHO+H +1.30000e+32 -5.92000e+00 +4.06600e+04 !! ref. ANALOGY TO C2H3OO=CHOCHO+O
-PLOG / +1.00000e-02 +6.41000e+80 -2.22000e+01 +5.17500e+04 /
-PLOG / +1.00000e-02 +1.19000e+28 -6.01000e+00 +2.87400e+04 /
-PLOG / +1.00000e-01 +3.31000e+65 -1.70100e+01 +4.80900e+04 /
-PLOG / +1.00000e-01 +1.40000e+25 -4.80000e+00 +2.89400e+04 /
-PLOG / +3.16000e-01 +5.98000e+51 -1.26200e+01 +4.30000e+04 /
-PLOG / +3.16000e-01 +2.91000e+20 -3.29000e+00 +2.75500e+04 /
-PLOG / +1.00000e+00 +1.48000e+44 -1.01200e+01 +4.07900e+04 /
-PLOG / +1.00000e+00 +1.58000e+19 -2.82000e+00 +2.76200e+04 /
-PLOG / +3.16000e+00 +1.26000e+59 -1.43300e+01 +5.13900e+04 /
-PLOG / +3.16000e+00 +1.93000e+22 -3.54000e+00 +2.99800e+04 /
-PLOG / +1.00000e+01 +4.93000e+26 -4.67000e+00 +3.43200e+04 /
-PLOG / +1.00000e+01 +7.51000e+29 -5.75000e+00 +3.44900e+04 /
-PLOG / +3.16000e+01 +2.06000e+33 -6.38000e+00 +3.95200e+04 /
-PLOG / +3.16000e+01 +7.14000e+61 -1.61600e+01 +4.32800e+04 /
-PLOG / +1.00000e+02 +1.30000e+32 -5.92000e+00 +4.06600e+04 /
-PLOG / +1.00000e+02 +1.14000e+19 -2.56000e+00 +2.96700e+04 /
-TC3H5OO=CH2O+CH3CO +5.70000e+29 -5.19000e+00 +3.68000e+04 !! ref. ANALOGY TO C2H3OO=CH2O+HCO
-PLOG / +1.00000e-02 +1.6600e+174 -5.55200e+01 +6.03200e+04 /
-PLOG / +1.00000e-02 +2.27000e+35 -7.97000e+00 +3.12800e+04 /
-PLOG / +1.00000e-01 +9.03000e+66 -1.72500e+01 +4.81200e+04 /
-PLOG / +1.00000e-01 +2.08000e+26 -4.96000e+00 +2.87800e+04 /
-PLOG / +3.16000e-01 +1.82000e+43 -9.87000e+00 +3.79600e+04 /
-PLOG / +3.16000e-01 +1.45000e+20 -3.08000e+00 +2.66300e+04 /
-PLOG / +1.00000e+00 +8.64000e+33 -6.88000e+00 +3.43700e+04 /
-PLOG / +1.00000e+00 +1.0600e+130 -3.93800e+01 +5.47000e+04 /
-PLOG / +3.16000e+00 +7.2900e+171 -4.35300e+01 +1.91900e+05 /
-PLOG / +3.16000e+00 +2.35000e+34 -6.87000e+00 +3.57000e+04 /
-PLOG / +1.00000e+01 +1.03000e+32 -6.06000e+00 +3.55000e+04 /
-PLOG / +1.00000e+01 +2.1800e+175 -5.37800e+01 +6.85000e+04 /
-PLOG / +3.16000e+01 +1.85000e+34 -6.57000e+00 +3.85100e+04 /
-PLOG / +3.16000e+01 +1.0700e+185 -5.42200e+01 +8.89900e+04 /
-PLOG / +1.00000e+02 +5.70000e+29 -5.19000e+00 +3.68000e+04 /
-PLOG / +1.00000e+02 +4.68000e+02 +1.81000e+00 +1.81000e+04 /
-TC3H5OO=>CH2O+CH3+CO +1.33000e+30 -5.19000e+00 +3.68000e+04 !! ref. C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +3.8800e+174 -5.55200e+01 +6.03200e+04 /
-PLOG / +1.00000e-02 +5.29000e+35 -7.97000e+00 +3.12800e+04 /
-PLOG / +1.00000e-01 +2.11000e+67 -1.72500e+01 +4.81200e+04 /
-PLOG / +1.00000e-01 +4.85000e+26 -4.96000e+00 +2.87800e+04 /
-PLOG / +3.16000e-01 +4.26000e+43 -9.87000e+00 +3.79600e+04 /
-PLOG / +3.16000e-01 +3.37000e+20 -3.08000e+00 +2.66300e+04 /
-PLOG / +1.00000e+00 +2.02000e+34 -6.88000e+00 +3.43700e+04 /
-PLOG / +1.00000e+00 +2.4600e+130 -3.93800e+01 +5.47000e+04 /
-PLOG / +3.16000e+00 +1.7000e+172 -4.35300e+01 +1.91900e+05 /
-PLOG / +3.16000e+00 +5.49000e+34 -6.87000e+00 +3.57000e+04 /
-PLOG / +1.00000e+01 +2.40000e+32 -6.06000e+00 +3.55000e+04 /
-PLOG / +1.00000e+01 +5.0900e+175 -5.37800e+01 +6.85000e+04 /
-PLOG / +3.16000e+01 +4.32000e+34 -6.57000e+00 +3.85100e+04 /
-PLOG / +3.16000e+01 +2.4900e+185 -5.42200e+01 +8.89900e+04 /
-PLOG / +1.00000e+02 +1.33000e+30 -5.19000e+00 +3.68000e+04 /
-PLOG / +1.00000e+02 +1.09000e+03 +1.81000e+00 +1.81000e+04 /
-SC3H5OO=CH3CHCHO+O +4.30000e+48 -1.03100e+01 +5.60900e+04 !! ref. ANALOGY TO C2H3OO=CH2CHO+O
-PLOG / +1.00000e-02 +2.7000e+180 -4.81900e+01 +1.69300e+05 /
-PLOG / +1.00000e-02 +1.47000e+30 -6.64000e+00 +4.11100e+04 /
-PLOG / +1.00000e-01 +3.90000e+38 -8.69000e+00 +4.27700e+04 /
-PLOG / +1.00000e-01 +9.65000e-12 +5.96000e+00 +2.28900e+04 /
-PLOG / +3.16000e-01 +4.57000e+47 -1.12100e+01 +4.70500e+04 /
-PLOG / +3.16000e-01 +3.95000e+22 -3.71000e+00 +3.62700e+04 /
-PLOG / +1.00000e+00 +7.62000e+81 -2.12800e+01 +6.50800e+04 /
-PLOG / +1.00000e+00 +2.39000e+33 -6.62000e+00 +4.12800e+04 /
-PLOG / +3.16000e+00 +1.86000e+68 -1.68300e+01 +6.06800e+04 /
-PLOG / +3.16000e+00 +6.37000e+31 -5.96000e+00 +4.12600e+04 /
-PLOG / +1.00000e+01 +2.02000e+55 -1.26900e+01 +5.58400e+04 /
-PLOG / +1.00000e+01 +2.13000e+29 -5.10000e+00 +4.07100e+04 /
-PLOG / +3.16000e+01 +1.11000e+53 -1.17900e+01 +5.66900e+04 /
-PLOG / +3.16000e+01 +4.66000e+27 -4.50000e+00 +4.05300e+04 /
-PLOG / +1.00000e+02 +4.30000e+48 -1.03100e+01 +5.60900e+04 /
-PLOG / +1.00000e+02 +5.99000e+25 -3.85000e+00 +4.01200e+04 /
-SC3H5OO=CH3COCHO+H +1.30000e+32 -5.92000e+00 +4.06600e+04 !! ref. ANALOGY TO C2H3OO=CHOCHO+O
-PLOG / +1.00000e-02 +6.41000e+80 -2.22000e+01 +5.17500e+04 /
-PLOG / +1.00000e-02 +1.19000e+28 -6.01000e+00 +2.87400e+04 /
-PLOG / +1.00000e-01 +3.31000e+65 -1.70100e+01 +4.80900e+04 /
-PLOG / +1.00000e-01 +1.40000e+25 -4.80000e+00 +2.89400e+04 /
-PLOG / +3.16000e-01 +5.98000e+51 -1.26200e+01 +4.30000e+04 /
-PLOG / +3.16000e-01 +2.91000e+20 -3.29000e+00 +2.75500e+04 /
-PLOG / +1.00000e+00 +1.48000e+44 -1.01200e+01 +4.07900e+04 /
-PLOG / +1.00000e+00 +1.58000e+19 -2.82000e+00 +2.76200e+04 /
-PLOG / +3.16000e+00 +1.26000e+59 -1.43300e+01 +5.13900e+04 /
-PLOG / +3.16000e+00 +1.93000e+22 -3.54000e+00 +2.99800e+04 /
-PLOG / +1.00000e+01 +4.93000e+26 -4.67000e+00 +3.43200e+04 /
-PLOG / +1.00000e+01 +7.51000e+29 -5.75000e+00 +3.44900e+04 /
-PLOG / +3.16000e+01 +2.06000e+33 -6.38000e+00 +3.95200e+04 /
-PLOG / +3.16000e+01 +7.14000e+61 -1.61600e+01 +4.32800e+04 /
-PLOG / +1.00000e+02 +1.30000e+32 -5.92000e+00 +4.06600e+04 /
-PLOG / +1.00000e+02 +1.14000e+19 -2.56000e+00 +2.96700e+04 /
-SC3H5OO=CH2O+CH3CO +5.70000e+29 -5.19000e+00 +3.68000e+04 !! ref. ANALOGY TO C2H3OO=CH2O+HCO
-PLOG / +1.00000e-02 +1.6600e+174 -5.55200e+01 +6.03200e+04 /
-PLOG / +1.00000e-02 +2.27000e+35 -7.97000e+00 +3.12800e+04 /
-PLOG / +1.00000e-01 +9.03000e+66 -1.72500e+01 +4.81200e+04 /
-PLOG / +1.00000e-01 +2.08000e+26 -4.96000e+00 +2.87800e+04 /
-PLOG / +3.16000e-01 +1.82000e+43 -9.87000e+00 +3.79600e+04 /
-PLOG / +3.16000e-01 +1.45000e+20 -3.08000e+00 +2.66300e+04 /
-PLOG / +1.00000e+00 +8.64000e+33 -6.88000e+00 +3.43700e+04 /
-PLOG / +1.00000e+00 +1.0600e+130 -3.93800e+01 +5.47000e+04 /
-PLOG / +3.16000e+00 +7.2900e+171 -4.35300e+01 +1.91900e+05 /
-PLOG / +3.16000e+00 +2.35000e+34 -6.87000e+00 +3.57000e+04 /
-PLOG / +1.00000e+01 +1.03000e+32 -6.06000e+00 +3.55000e+04 /
-PLOG / +1.00000e+01 +2.1800e+175 -5.37800e+01 +6.85000e+04 /
-PLOG / +3.16000e+01 +1.85000e+34 -6.57000e+00 +3.85100e+04 /
-PLOG / +3.16000e+01 +1.0700e+185 -5.42200e+01 +8.89900e+04 /
-PLOG / +1.00000e+02 +5.70000e+29 -5.19000e+00 +3.68000e+04 /
-PLOG / +1.00000e+02 +4.68000e+02 +1.81000e+00 +1.81000e+04 /
-SC3H5OO=>CH2O+CH3+CO +1.33000e+30 -5.19000e+00 +3.68000e+04 !! ref. C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.00000e-02 +3.8800e+174 -5.55200e+01 +6.03200e+04 /
-PLOG / +1.00000e-02 +5.29000e+35 -7.97000e+00 +3.12800e+04 /
-PLOG / +1.00000e-01 +2.11000e+67 -1.72500e+01 +4.81200e+04 /
-PLOG / +1.00000e-01 +4.85000e+26 -4.96000e+00 +2.87800e+04 /
-PLOG / +3.16000e-01 +4.26000e+43 -9.87000e+00 +3.79600e+04 /
-PLOG / +3.16000e-01 +3.37000e+20 -3.08000e+00 +2.66300e+04 /
-PLOG / +1.00000e+00 +2.02000e+34 -6.88000e+00 +3.43700e+04 /
-PLOG / +1.00000e+00 +2.4600e+130 -3.93800e+01 +5.47000e+04 /
-PLOG / +3.16000e+00 +1.7000e+172 -4.35300e+01 +1.91900e+05 /
-PLOG / +3.16000e+00 +5.49000e+34 -6.87000e+00 +3.57000e+04 /
-PLOG / +1.00000e+01 +2.40000e+32 -6.06000e+00 +3.55000e+04 /
-PLOG / +1.00000e+01 +5.0900e+175 -5.37800e+01 +6.85000e+04 /
-PLOG / +3.16000e+01 +4.32000e+34 -6.57000e+00 +3.85100e+04 /
-PLOG / +3.16000e+01 +2.4900e+185 -5.42200e+01 +8.89900e+04 /
-PLOG / +1.00000e+02 +1.33000e+30 -5.19000e+00 +3.68000e+04 /
-PLOG / +1.00000e+02 +1.09000e+03 +1.81000e+00 +1.81000e+04 /
-CH3CCHO+OH=>CH2CCO+H2O+H +1.58000e+07 +1.80000e+00 +9.34000e+02 !! ref. ANOLOGY TO PROPANE
-CH3CCHO+HO2=>CH2CCO+H2O2+H +4.82000e+03 +2.60000e+00 +1.39100e+04 !! ref. CURRAN ESTIMATE TSANG '88 PRIMARY H
-CH2CCO=C2H2+CO +8.69000e+17 -1.81000e+00 +1.36567e+04 !! ref. ISOMERISATION PATHWAY OF CH3OCO=CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM
-PLOG / +5.00000e-02 +9.72000e+12 -1.31000e+00 +9.41670e+03 /
-PLOG / +1.00000e+00 +1.25000e+16 -1.83000e+00 +1.13408e+04 /
-PLOG / +1.00000e+01 +1.04000e+18 -2.10000e+00 +1.28269e+04 /
-PLOG / +1.00000e+02 +8.69000e+17 -1.81000e+00 +1.36567e+04 /
-CH3COCH+O2=CH3COCHO+O +1.30000e+06 +2.42020e+00 +1.60400e+03 !! ref. ANALOGY TO CHCHO+O2=CHOCHO+O
-CH3COCH+O2=>CO2+H+CH3CO +2.10000e+09 +9.92900e-01 -2.69000e+02 !! ref. ANALOGY TO CHCHO+O2=CO2+H+HCO GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-CH3COCH+OH=>CH2CCO+H2O+H +1.58000e+07 +1.80000e+00 +9.34000e+02 !! ref. ANOLOGY TO PROPANE
-CH3COCH+HO2=>CH2CCO+H2O2+H +4.82000e+03 +2.60000e+00 +1.39100e+04 !! ref. CURRAN ESTIMATE TSANG '88 PRIMARY H
-CH2CHOCHO+O2=CH2CHOCO+HO2 +1.00000e+13 +0.00000e+00 +4.97000e+04 !! ref. ESTIMATE
-CH2CHOCHO+OH=CH2CHOCO+H2O +1.58000e+07 +1.80000e+00 +9.34000e+02 !! ref. ANOLOGY TO PROPANE
-CH2CHOCHO+HO2=CH2CHOCO+H2O2 +4.82000e+03 +2.60000e+00 +1.39100e+04 !! ref. CURRAN ESTIMATE TSANG '88 PRIMARY H
-CH2CHOCHO+O=CH2CHOCO+OH +2.75500e+05 +2.45000e+00 +2.83000e+03 !! ref. TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988)
-CH2CHOCHO+H=CH2CHOCO+H2 +6.50000e+05 +2.40000e+00 +4.47100e+03 !! ref. TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988)
-CH2CHOCHO+CH3=CH2CHOCO+CH4 +7.55000e-01 +3.46000e+00 +5.48100e+03 !! ref. TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988)
-CH2CHOCHO+CH3O=CH2CHOCO+CH3OH +5.48000e+11 +0.00000e+00 +5.00000e+03 !! ref. ESTIMATE
-CH2CHOCHO+CH3O2=CH2CHOCO+CH3O2H +4.82000e+03 +2.60000e+00 +1.39100e+04 !! ref. ANOLOGY WITH HO2
-CH2CHOCHO+HCO=CH2CHOCO+CH2O +5.40000e+06 +1.90000e+00 +1.70100e+04 !! ref. TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988)
-CH2CHOCO=C2H3+CO2 +8.69000e+17 -1.81000e+00 +1.36567e+04 !! ISOMERISATION PATHWAY OF CH3OCO=CH2OCHO NO LONGER INCLUDED AS IN DAMES MECHANISM
-PLOG / +5.00000e-02 +9.72000e+12 -1.31000e+00 +9.41670e+03 /
-PLOG / +1.00000e+00 +1.25000e+16 -1.83000e+00 +1.13408e+04 /
-PLOG / +1.00000e+01 +1.04000e+18 -2.10000e+00 +1.28269e+04 /
-PLOG / +1.00000e+02 +8.69000e+17 -1.81000e+00 +1.36567e+04 /
-A-C3H5+O=C2H3CHO+H 6.000e+13 0.000 0.00 !! same as NUIG 1.1, ref. TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221.
-A-C3H5+OH=>C2H3CHO+H+H +1.60000e+20 -1.56000e+00 +2.63300e+04 !! ref. TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221.
-PLOG / +1.0000e-01 +5.30000e+37 -6.71000e+00 +2.93060e+04 /
-PLOG / +1.00000e+00 +4.20000e+32 -5.16000e+00 +3.01260e+04 /
-PLOG / +1.00000e+01 +1.60000e+20 -1.56000e+00 +2.63300e+04 /
-A-C3H5+HCO=C3H6+CO 6.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C3H6+O2=A-C3H5+HO2 6.6200e+17 -1.1600e+00 +4.5100e+04
-A-C3H5+HO2=C3H5O+OH +1.6400e+04 +2.7400e+00 +1.1444e+03 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-02 +1.0200e+13 -1.5800e-01 -1.4170e+03 /
-PLOG / +1.0000e-01 +4.9800e+14 -6.4200e-01 -3.4910e+02 /
-PLOG / +1.0000e+00 +7.7700e+17 -1.5200e+00 +2.3792e+03 /
-PLOG / +1.0000e+01 +2.9300e+15 -6.8400e-01 +3.6153e+03 /
-PLOG / +1.0000e+02 +1.6400e+04 +2.7400e+00 +1.1444e+03 /
-A-C3H5+HO2=A-C3H5OOH +1.4400e+32 -6.0100e+00 +6.0536e+03 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-02 +1.9100e+31 -7.2300e+00 +1.3362e+03 /
-PLOG / +1.0000e-01 +6.3100e+42 -1.0300e+01 +5.5689e+03 /
-PLOG / +1.0000e+00 +1.0300e+45 -1.0600e+01 +7.8515e+03 /
-PLOG / +1.0000e+01 +2.7900e+37 -7.9200e+00 +6.4979e+03 /
-PLOG / +1.0000e+02 +1.4400e+32 -6.0100e+00 +6.0536e+03 /
-A-C3H5+HO2=C2H3CHO+H2O +5.0700e-05 +4.5900e+00 +9.2750e+02 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-02 +1.0900e+00 +3.0100e+00 -3.4211e+03 /
-PLOG / +1.0000e-01 +6.3500e+01 +2.5000e+00 -2.3414e+03 /
-PLOG / +1.0000e+00 +6.0500e+05 +1.3900e+00 +5.9510e+02 /
-PLOG / +1.0000e+01 +3.1000e+05 +1.5900e+00 +2.6776e+03 /
-PLOG / +1.0000e+02 +5.0700e-05 +4.5900e+00 +9.2750e+02 /
-A-C3H5OOH=C2H3CHO+H2O +1.4800e+16 -1.1200e+00 +4.59493e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-02 +1.9900e+50 -1.2700e+01 +5.35319e+04 /
-PLOG / +1.0000e-01 +4.7200e+47 -1.1500e+01 +5.43609e+04 /
-PLOG / +1.0000e+00 +1.5000e+40 -8.8400e+00 +5.31792e+04 /
-PLOG / +1.0000e+01 +2.5400e+28 -5.0000e+00 +4.99194e+04 /
-PLOG / +1.0000e+02 +1.4800e+16 -1.1200e+00 +4.59493e+04 /
-A-C3H5OOH=C3H5O+OH +1.2800e+27 -3.6100e+00 +4.63331e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?345; DECOMP BELONGS TO THE ALLYL+HO2 MECHANISM.
-PLOG / +1.0000e-02 +1.4900e+58 -1.3900e+01 +5.42669e+04 /
-PLOG / +1.0000e-01 +1.8000e+54 -1.2400e+01 +5.41938e+04 /
-PLOG / +1.0000e+00 +3.3600e+46 -9.8100e+00 +5.24685e+04 /
-PLOG / +1.0000e+01 +2.3900e+36 -6.5400e+00 +4.9429e+04 /
-PLOG / +1.0000e+02 +1.2800e+27 -3.6100e+00 +4.63331e+04 /
-C3H5O=CH2CHOCH2 +1.3500e+18 -1.7300e+00 +1.73865e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +3.1700e+20 -4.1500e+00 +1.21213e+04 /
-PLOG / +1.0000e-02 +4.7900e+24 -5.0300e+00 +1.46061e+04 /
-PLOG / +1.0000e-01 +1.9000e+26 -5.1600e+00 +1.61244e+04 /
-PLOG / +1.0000e+00 +1.5100e+28 -5.4000e+00 +1.81654e+04 /
-PLOG / +1.0000e+01 +2.4200e+28 -5.1700e+00 +1.96912e+04 /
-PLOG / +1.0000e+02 +5.5700e+24 -3.8600e+00 +1.93952e+04 /
-PLOG / +1.0000e+03 +1.3500e+18 -1.7300e+00 +1.73865e+04 /
-C3H5O=CH2CH2CHO +1.6700e+21 -2.7400e+00 +2.03377e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +5.2500e-49 +1.5500e+01 -1.56399e+04 / !! bad activation energy
-PLOG / +1.0000e-02 +1.4600e-88 +2.7600e+01 -3.5995e+04 / !! bad activation energy
-PLOG / +1.0000e-01 +4.4400e-22 +8.3800e+00 -3.8190e+03 /
-PLOG / +1.0000e+00 +6.2300e+12 -1.4400e+00 +1.08292e+04 /
-PLOG / +1.0000e+01 +3.4800e+42 -9.9100e+00 +2.52979e+04 /
-PLOG / +1.0000e+02 +1.8800e+38 -8.1600e+00 +2.59745e+04 /
-PLOG / +1.0000e+03 +1.6700e+21 -2.7400e+00 +2.03377e+04 /
-C3H5O=C2H4+HCO +4.7500e+08 +1.1400e+00 +2.09225e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +6.6200e+16 -2.8400e+00 +1.3197e+04 /
-PLOG / +1.0000e-02 +1.2600e+20 -3.5300e+00 +1.54692e+04 /
-PLOG / +1.0000e-01 +2.1300e+21 -3.6400e+00 +1.65845e+04 /
-PLOG / +1.0000e+00 +1.0700e+24 -4.1600e+00 +1.8985e+04 /
-PLOG / +1.0000e+01 +8.4200e+25 -4.4000e+00 +2.23826e+04 /
-PLOG / +1.0000e+02 +1.8600e+21 -2.7300e+00 +2.36588e+04 /
-PLOG / +1.0000e+03 +4.7500e+08 +1.1400e+00 +2.09225e+04 /
-CH2CHOCH2=C2H3+CH2O +8.8100e+14 -3.2600e-01 +3.15531e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +3.3000e+09 -6.3800e-01 +1.97478e+04 /
-PLOG / +1.0000e-02 +3.3600e+21 -3.9000e+00 +2.39452e+04 /
-PLOG / +1.0000e-01 +2.9100e+29 -5.9000e+00 +2.72497e+04 /
-PLOG / +1.0000e+00 +1.8300e+34 -6.9400e+00 +3.06904e+04 /
-PLOG / +1.0000e+01 +9.7200e+33 -6.5000e+00 +3.30025e+04 /
-PLOG / +1.0000e+02 +2.6800e+27 -4.2600e+00 +3.33056e+04 /
-PLOG / +1.0000e+03 +8.8100e+14 -3.2600e-01 +3.15531e+04 /
-CH2CHOCH2=CH2CH2CHO +2.5100e+20 -2.6300e+00 +2.92884e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +8.0100e-92 +2.7800e+01 -3.73212e+04 / !! bad activation energy
-PLOG / +1.0000e-02 +7.7800e-11 +3.7000e+00 -2.7669e+03 /
-PLOG / +1.0000e-01 +5.1100e+15 -2.7600e+00 +1.59376e+04 /
-PLOG / +1.0000e+00 +4.4800e+25 -5.2000e+00 +2.15322e+04 /
-PLOG / +1.0000e+01 +3.9700e+34 -7.4100e+00 +2.81169e+04 /
-PLOG / +1.0000e+02 +5.6200e+22 -3.5600e+00 +2.58067e+04 /
-PLOG / +1.0000e+03 +2.5100e+20 -2.6300e+00 +2.92884e+04 /
-CH2CHOCH2=C2H3CHO+H +3.9800e+18 -1.6200e+00 +3.01298e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +4.9300e+24 -5.0500e+00 +2.01084e+04 /
-PLOG / +1.0000e-02 +2.1400e+28 -5.8000e+00 +2.22194e+04 /
-PLOG / +1.0000e-01 +1.9300e+32 -6.6400e+00 +2.51082e+04 /
-PLOG / +1.0000e+00 +8.6000e+34 -7.1100e+00 +2.82091e+04 /
-PLOG / +1.0000e+01 +2.1700e+34 -6.6400e+00 +3.06476e+04 /
-PLOG / +1.0000e+02 +4.1700e+28 -4.7100e+00 +3.12319e+04 /
-PLOG / +1.0000e+03 +3.9800e+18 -1.6200e+00 +3.01298e+04 /
-CH2CHOCH2=C2H4+HCO +3.7300e+14 -7.2600e-01 +3.20083e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +8.2300e+26 -5.8400e+00 +1.93569e+04 /
-PLOG / +1.0000e-02 +1.3200e+29 -6.2100e+00 +2.12936e+04 /
-PLOG / +1.0000e-01 +3.4700e+32 -6.9600e+00 +2.41973e+04 /
-PLOG / +1.0000e+00 +1.4400e+36 -7.7600e+00 +2.80078e+04 /
-PLOG / +1.0000e+01 +9.7200e+37 -8.0200e+00 +3.23946e+04 /
-PLOG / +1.0000e+02 +2.4300e+31 -5.8100e+00 +3.42958e+04 /
-PLOG / +1.0000e+03 +3.7300e+14 -7.2600e-01 +3.20083e+04 /
-CH2CH2CHO=C2H3+CH2O +1.9300e+19 -1.9400e+00 +4.8440e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +6.8900e-69 +2.1500e+01 +2.6380e+03 /
-PLOG / +1.0000e-02 +5.3400e-33 +1.1100e+01 +1.67491e+04 /
-PLOG / +1.0000e-01 +6.1100e+26 -6.0100e+00 +4.41167e+04 /
-PLOG / +1.0000e+00 +8.0400e+35 -8.3100e+00 +4.69197e+04 /
-PLOG / +1.0000e+01 +5.5200e+40 -9.1900e+00 +5.05087e+04 /
-PLOG / +1.0000e+02 +5.8500e+35 -7.1800e+00 +5.20384e+04 /
-PLOG / +1.0000e+03 +1.9300e+19 -1.9400e+00 +4.8440e+04 /
-CH2CH2CHO=C2H3CHO+H +4.5200e+12 +2.1400e-01 +3.45705e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +1.6100e+10 -1.2400e+00 +3.23713e+04 /
-PLOG / +1.0000e-02 +5.8400e+15 -2.6100e+00 +3.28784e+04 /
-PLOG / +1.0000e-01 +3.6400e+23 -4.6000e+00 +3.42753e+04 /
-PLOG / +1.0000e+00 +7.5800e+31 -6.6300e+00 +3.78954e+04 /
-PLOG / +1.0000e+01 +2.8600e+32 -6.3000e+00 +3.99907e+04 /
-PLOG / +1.0000e+02 +1.5700e+23 -3.1400e+00 +3.80117e+04 /
-PLOG / +1.0000e+03 +4.5200e+12 +2.1400e-01 +3.45705e+04 /
-CH2CH2CHO=C2H4+HCO +1.5900e+13 +6.3000e-02 +2.40863e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +2.9000e+32 -7.2400e+00 +2.56875e+04 /
-PLOG / +1.0000e-02 +5.3000e+33 -7.2800e+00 +2.71006e+04 /
-PLOG / +1.0000e-01 +2.0000e+35 -7.4100e+00 +2.90273e+04 /
-PLOG / +1.0000e+00 +1.0100e+34 -6.7000e+00 +3.00181e+04 /
-PLOG / +1.0000e+01 +9.7600e+27 -4.6300e+00 +2.89239e+04 /
-PLOG / +1.0000e+02 +2.1100e+19 -1.8500e+00 +2.62398e+04 /
-PLOG / +1.0000e+03 +1.5900e+13 +6.3000e-02 +2.40863e+04 /
-C2H3+CH2O=C2H3CHO+H +6.0100e+05 +2.0900e+00 +7.8956e+03 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +2.6000e+04 +2.2600e+00 +1.5103e+03 /
-PLOG / +1.0000e-02 +5.1300e+04 +2.1700e+00 +1.6755e+03 /
-PLOG / +1.0000e-01 +3.9900e+05 +1.9100e+00 +2.2183e+03 /
-PLOG / +1.0000e+00 +1.7500e+07 +1.4500e+00 +3.4280e+03 /
-PLOG / +1.0000e+01 +1.3500e+09 +9.3300e-01 +5.1730e+03 /
-PLOG / +1.0000e+02 +2.2400e+11 +3.5700e-01 +8.0013e+03 /
-PLOG / +1.0000e+03 +6.0100e+05 +2.0900e+00 +7.8956e+03 /
-C2H3+CH2O=C2H4+HCO +1.6500e+01 +3.1700e+00 +9.3998e+03 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +1.1100e+07 +1.0900e+00 +1.8072e+03 /
-PLOG / +1.0000e-02 +2.4700e+07 +9.9300e-01 +1.9949e+03 /
-PLOG / +1.0000e-01 +2.4700e+08 +7.0400e-01 +2.5962e+03 /
-PLOG / +1.0000e+00 +1.4200e+10 +2.0900e-01 +3.9342e+03 /
-PLOG / +1.0000e+01 +3.4500e+13 -7.2600e-01 +6.9443e+03 /
-PLOG / +1.0000e+02 +3.3100e+14 -8.6600e-01 +1.09657e+04 /
-PLOG / +1.0000e+03 +1.6500e+01 +3.1700e+00 +9.3998e+03 /
-
-A-C3H5+CH3O2=C3H5O+CH3O +1.6400e+04 +2.7400e+00 +1.1444e+03 !! ref. ANOLOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.0200e+13 -1.5800e-01 -1.4170e+03 /
-PLOG / +1.0000e-01 +4.9800e+14 -6.4200e-01 -3.4910e+02 /
-PLOG / +1.0000e+00 +7.7700e+17 -1.5200e+00 +2.3792e+03 /
-PLOG / +1.0000e+01 +2.9300e+15 -6.8400e-01 +3.6153e+03 /
-PLOG / +1.0000e+02 +1.6400e+04 +2.7400e+00 +1.1444e+03 /
-A-C3H5+CH3O2=AC4H7OOH +3.4000e+29 -5.2800e+00 +4.5398e+03 !! ref. ANOLOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.9100e+31 -7.2300e+00 +1.3362e+03 /
-PLOG / +1.0000e-01 +6.3100e+42 -1.0300e+01 +5.5689e+03 /
-PLOG / +1.0000e+00 +1.0300e+45 -1.0600e+01 +7.8515e+03 /
-PLOG / +1.0000e+01 +2.7900e+37 -7.9200e+00 +6.4979e+03 /
-PLOG / +1.0000e+02 +3.4000e+29 -5.2800e+00 +4.5398e+03 /
-AC4H7OOH=C3H5O+CH3O +2.5600e+27 -3.6100e+00 +4.63331e+04 !! ref. ANOLOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.4900e+58 -1.3900e+01 +5.42669e+04 /
-PLOG / +1.0000e-01 +1.8000e+54 -1.2400e+01 +5.41938e+04 /
-PLOG / +1.0000e+00 +3.3600e+46 -9.8100e+00 +5.24685e+04 /
-PLOG / +1.0000e+01 +2.3900e+36 -6.5400e+00 +4.9429e+04 /
-PLOG / +1.0000e+02 +2.5600e+27 -3.6100e+00 +4.63331e+04 /
-
-!# Reactions of T-C3H5
-T-C3H5+H=P-C3H4+H2 3.340e+12 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-T-C3H5+O=CH3+CH2CO 6.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-T-C3H5+OH=>CH3+CH2CO+H 5.000e+12 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-T-C3H5+HO2=CH3+CH2CO+OH 2.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-T-C3H5+HCO=C3H6+CO 9.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-T-C3H5+CH3=P-C3H4+CH4 1.000e+11 0.000 0.00
-!# Reactions of S-C3H5
-S-C3H5+H=P-C3H4+H2 3.340e+12 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-S-C3H5+O=C2H4+HCO 6.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-S-C3H5+OH=>C2H4+HCO+H 5.000e+12 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-S-C3H5+HO2=C2H4+HCO+OH 2.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-S-C3H5+HCO=C3H6+CO 9.000e+13 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-S-C3H5+CH3=P-C3H4+CH4 1.000e+11 0.000 0.00
-T-C3H5+O2=P-C3H4+HO2 +4.23000e+12 -8.00000e-02 +1.20100e+04
-PLOG / +1.00000e-02 +6.22000e+05 +1.70000e+00 +3.39900e+03 /
-PLOG / +1.00000e-01 +1.07000e+06 +1.63000e+00 +3.58700e+03 /
-PLOG / +3.16000e-01 +3.19000e+06 +1.50000e+00 +3.96900e+03 /
-PLOG / +1.00000e+00 +3.80000e+07 +1.20000e+00 +4.85400e+03 /
-PLOG / +3.16000e+00 +2.52000e+09 +7.00000e-01 +6.44300e+03 /
-PLOG / +1.00000e+01 +3.53000e+11 +1.20000e-01 +8.58000e+03 /
-PLOG / +3.16000e+01 +1.02000e+13 -2.50000e-01 +1.06800e+04 /
-PLOG / +1.00000e+02 +4.23000e+12 -8.00000e-02 +1.20100e+04 /
-S-C3H5+O2=P-C3H4+HO2 +2.77000e+13 -5.50000e-01 +1.26600e+04 !! ref. X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.00000e-02 +5.44000e+06 +1.21000e+00 +4.63700e+03 /
-PLOG / +1.00000e-01 +6.73000e+06 +1.19000e+00 +4.71200e+03 /
-PLOG / +3.16000e-01 +1.08000e+07 +1.13000e+00 +4.88100e+03 /
-PLOG / +1.00000e+00 +3.89000e+07 +9.80000e-01 +5.34200e+03 /
-PLOG / +3.16000e+00 +6.41000e+08 +6.40000e-01 +6.39100e+03 /
-PLOG / +1.00000e+01 +5.50000e+10 +1.20000e-01 +8.21800e+03 /
-PLOG / +3.16000e+01 +4.85000e+12 -3.90000e-01 +1.05300e+04 /
-PLOG / +1.00000e+02 +2.77000e+13 -5.50000e-01 +1.26600e+04 /
-T-C3H5+O2=A-C3H4+HO2 +1.83000e+08 +1.11000e+00 +1.02400e+04
-PLOG / +1.00000e-02 +1.48000e+07 +1.28000e+00 +4.73200e+03 /
-PLOG / +1.00000e-01 +1.05000e+07 +1.33000e+00 +4.92900e+03 /
-PLOG / +3.16000e-01 +4.15000e+06 +1.45000e+00 +4.91600e+03 /
-PLOG / +1.00000e+00 +2.55000e+06 +1.53000e+00 +5.13900e+03 /
-PLOG / +3.16000e+00 +6.14000e+06 +1.43000e+00 +5.93100e+03 /
-PLOG / +1.00000e+01 +4.39000e+07 +1.22000e+00 +7.30500e+03 /
-PLOG / +3.16000e+01 +3.59000e+08 +9.90000e-01 +8.99700e+03 /
-PLOG / +1.00000e+02 +1.83000e+08 +1.11000e+00 +1.02400e+04 /
-
-!# Reactions of C3H5O
-C3H5O+O2=>C2H3CHO+HO2 1.000e+12 0.000 5999.04 !! ACETALDEHYDE ANALOG
-C3H5O=C2H3CHO+H +2.5700e+20 -2.0600e+00 +2.20401e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +3.0000e+15 -2.3100e+00 +1.46679e+04 /
-PLOG / +1.0000e-02 +1.5000e+22 -3.9600e+00 +1.8283e+04 /
-PLOG / +1.0000e-01 +1.9500e+23 -3.9900e+00 +1.91433e+04 /
-PLOG / +1.0000e+00 +1.1500e+25 -4.2400e+00 +2.03112e+04 /
-PLOG / +1.0000e+01 +1.7600e+28 -4.8900e+00 +2.27652e+04 /
-PLOG / +1.0000e+02 +1.4100e+27 -4.2800e+00 +2.37706e+04 /
-PLOG / +1.0000e+03 +2.5700e+20 -2.0600e+00 +2.20401e+04 /
-C3H5O=C2H3+CH2O +8.5200e+25 -3.6100e+00 +2.78634e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +7.2600e+06 +1.8200e-01 +1.78155e+04 /
-PLOG / +1.0000e-02 +6.9700e+16 -2.5000e+00 +2.08787e+04 /
-PLOG / +1.0000e-01 +6.6400e+23 -4.2300e+00 +2.3565e+04 /
-PLOG / +1.0000e+00 +1.0700e+26 -4.5600e+00 +2.46229e+04 /
-PLOG / +1.0000e+01 +6.5000e+29 -5.3700e+00 +2.6645e+04 /
-PLOG / +1.0000e+02 +4.6300e+31 -5.5900e+00 +2.89153e+04 /
-PLOG / +1.0000e+03 +8.5200e+25 -3.6100e+00 +2.78634e+04 /
-
-!# Reactions of C3H6
-C3H6+H=C2H4+CH3 +1.3200e+23 -2.4200e+00 +1.6500e+04 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727
-PLOG / +1.3000e-03 +1.5400e+09 +1.3500e+00 +2.5420e+03 /
-PLOG / +1.3000e-03 +1.0000e-10 +0.0000e+00 +0.0000e+00 /
-PLOG / +4.0000e-02 +7.8800e+10 +8.7000e-01 +3.5996e+03 /
-PLOG / +4.0000e-02 +1.0000e-10 +0.0000e+00 +0.0000e+00 /
-PLOG / +1.0000e+00 +2.6700e+12 +4.7000e-01 +5.4311e+03 /
-PLOG / +1.0000e+00 +1.0000e-10 +0.0000e+00 +0.0000e+00 /
-PLOG / +1.0000e+01 +9.2500e+22 -2.6000e+00 +1.2898e+04 /
-PLOG / +1.0000e+01 +1.2400e+05 +2.5200e+00 +3.6791e+03 /
-PLOG / +1.0000e+02 +1.3200e+23 -2.4200e+00 +1.6500e+04 /
-PLOG / +1.0000e+02 +2.5100e+03 +2.9100e+00 +3.9809e+03 /
-C3H6+O=CH3CHCHO+H 1.1700e-03 +4.9400e+00 -2.4228e+03 !! ref. BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562
-C3H6+O=CH3COCH2+H 1.1700e-03 +4.9400e+00 -2.4228e+03 !! ref. BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562
-C3H6+O=C2H4+CH2O 1.4600e+05 +2.3650e+00 -8.3210e+02 !! ref. BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562
-C3H6+O=CH2CHO+CH3 9.2400e+08 +1.2000e+00 -2.3830e+02 !! ref. BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562
-C3H6+O=C2H5+HCO 6.2300e+09 +7.9000e-01 -1.4700e+02 !! ref. BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562
-C3H6+H=A-C3H5+H2 3.6440e+05 +2.4550e+00 +4.3612e+03 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727
-C3H6+O=A-C3H5+OH +9.6800e-03 +4.5400e+00 -2.4684e+03 !! ref. BEDJANIAN, MORIN, J. PHYS. CHEM. A 2017, 121, 1553-1562
-
-C3H6+OH=A-C3H5+H2O 6.82E+04 2.625 192.00 !! ref. ZADOR ET AL., PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053
-C3H6+CH3O=A-C3H5+CH3OH +8.40000000E+010 +0.00000000E+000 +2.60000000E+003 !! ref. BILL
-C3H6+OH=C3H5OH+H +8.1900e+02 +2.8400e+00 +1.0481e+04 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +2.6700e+13 +5.0000e-02 +1.0611e+04 /
-PLOG / +1.0000e-02 +2.7500e+13 +5.0000e-02 +1.0623e+04 /
-PLOG / +1.3000e-02 +2.8700e+13 +4.0000e-02 +1.0634e+04 /
-PLOG / +2.5000e-02 +1.5900e+14 -1.6000e-01 +1.1125e+04 /
-PLOG / +1.0000e-01 +3.1000e+14 -2.2000e-01 +1.1407e+04 /
-PLOG / +1.3150e-01 +3.7800e+14 -2.4000e-01 +1.1458e+04 /
-PLOG / +1.0000e+00 +9.1500e+07 +1.4200e+00 +1.0087e+04 /
-PLOG / +1.0000e+01 +3.6600e+05 +2.1400e+00 +1.0410e+04 /
-PLOG / +1.0000e+02 +8.1900e+02 +2.8400e+00 +1.0481e+04 /
-C3H6+OH=C2H3OH+CH3 +3.3000e-01 +3.7000e+00 +3.6650e+03 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +1.2900e+06 +1.6500e+00 +1.2330e+03 /
-PLOG / +1.0000e-02 +1.8200e+04 +2.1000e+00 +1.1620e+03 /
-PLOG / +1.3000e-02 +2.0400e+03 +2.4800e+00 +1.1280e+03 /
-PLOG / +2.5000e-02 +2.8800e+02 +2.8000e+00 +1.1520e+03 /
-PLOG / +1.0000e-01 +1.4000e+01 +3.2100e+00 +1.2080e+03 /
-PLOG / +1.3150e-01 +7.7100e+00 +3.2900e+00 +1.2160e+03 /
-PLOG / +1.0000e+00 +1.1300e+04 +2.5000e+00 +3.2380e+03 /
-PLOG / +1.0000e+01 +2.4100e+19 -1.7400e+00 +1.3107e+04 /
-PLOG / +1.0000e+02 +3.3000e-01 +3.7000e+00 +3.6650e+03 /
-C3H6+OH=I-C3H5OH+H +4.8700e-04 +4.3200e+00 +4.0200e+03 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +2.8700e+00 +2.9200e+00 +6.2500e+02 /
-PLOG / +1.0000e-02 +4.8400e-01 +2.9800e+00 +7.0400e+02 /
-PLOG / +1.3000e-02 +3.1300e-01 +3.0400e+00 +7.2100e+02 /
-PLOG / +2.5000e-02 +9.3300e-03 +3.6200e+00 +6.7700e+02 /
-PLOG / +1.0000e-01 +4.6400e-05 +4.4800e+00 +6.8700e+02 /
-PLOG / +1.3150e-01 +2.7100e-05 +4.5600e+00 +7.0700e+02 /
-PLOG / +1.0000e+00 +7.6500e-07 +5.0500e+00 +8.7400e+02 /
-PLOG / +1.0000e+01 +2.6400e+15 -8.0000e-01 +1.2728e+04 /
-PLOG / +1.0000e+02 +4.8700e-04 +4.3200e+00 +4.0200e+03 /
-C3H6+OH=SC3H5OH+H +4.4600e-06 +5.0300e+00 +4.1320e+03 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053, SINEAD, MOD 0509 KWZ
-PLOG / +1.3000e-03 +3.4700e+06 +1.5300e+00 +4.2880e+03 /
-PLOG / +1.0000e-02 +1.0800e+07 +1.3400e+00 +4.5760e+03 /
-PLOG / +1.3000e-02 +9.7600e+06 +1.3300e+00 +4.5890e+03 /
-PLOG / +2.5000e-02 +5.1400e+06 +1.3600e+00 +4.5940e+03 /
-PLOG / +1.0000e-01 +3.1300e+05 +1.6900e+00 +4.6030e+03 /
-PLOG / +1.3150e-01 +1.3900e+05 +1.8000e+00 +4.6030e+03 /
-PLOG / +1.0000e+00 +1.0300e+02 +2.8300e+00 +4.5300e+03 /
-PLOG / +1.0000e+01 +3.4000e-02 +3.8900e+00 +4.3900e+03 /
-PLOG / +1.0000e+02 +4.4600e-06 +5.0300e+00 +4.1320e+03 /
-C3H6+OH=CH3CHO+CH3 +5.4500e-05 +4.2200e+00 +1.1410e+03 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +6.9300e+05 +1.4900e+00 -5.3600e+02 /
-PLOG / +1.0000e-02 +5.9400e+03 +2.0100e+00 -5.6000e+02 /
-PLOG / +1.3000e-02 +1.1000e+03 +2.2200e+00 -6.8000e+02 /
-PLOG / +2.5000e-02 +1.0700e+02 +2.5000e+00 -7.5900e+02 /
-PLOG / +1.0000e-01 +7.8300e-01 +3.1000e+00 -9.1900e+02 /
-PLOG / +1.3150e-01 +3.0700e-01 +3.2200e+00 -9.4600e+02 /
-PLOG / +1.0000e+00 +3.1600e-04 +4.0500e+00 -1.1440e+03 /
-PLOG / +1.0000e+01 +7.5900e-06 +4.4900e+00 -6.8000e+02 /
-PLOG / +1.0000e+02 +5.4500e-05 +4.2200e+00 +1.1410e+03 /
-C3H6OH1-2=C3H6+OH +3.7500e+23 -3.2200e+00 +3.0600e+04
-PLOG / +5.2600e-03 +1.4800e+28 -5.7100e+00 +2.6300e+04 /
-PLOG / +1.0000e-01 +2.3200e+32 -6.5300e+00 +3.0200e+04 /
-PLOG / +1.0000e+00 +1.5100e+33 -6.4600e+00 +3.2400e+04 /
-PLOG / +1.0000e+01 +1.1000e+30 -5.2800e+00 +3.2600e+04 /
-PLOG / +1.0000e+02 +3.7500e+23 -3.2200e+00 +3.0600e+04 /
-C3H6OH2X1=C3H6+OH +4.4900e+26 -4.0800e+00 +3.2100e+04
-PLOG / +5.2600e-03 +8.0000e+28 -5.9200e+00 +2.6600e+04 /
-PLOG / +1.0000e-01 +3.1700e+33 -6.8600e+00 +3.0500e+04 /
-PLOG / +1.0000e+00 +1.2900e+35 -7.0200e+00 +3.3100e+04 /
-PLOG / +1.0000e+01 +6.9900e+32 -6.0900e+00 +3.3700e+04 /
-PLOG / +1.0000e+02 +4.4900e+26 -4.0800e+00 +3.2100e+04 /
-C3H6+HO2=A-C3H5+H2O2 7.7100e-02 +4.4000e+00 +1.3547e+04 !! ref. ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225
-C3H6+CH3=A-C3H5+CH4 +5.52000000E+001 +3.27000000E+000 +7.15000000E+003 !! ref. TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988)
-C3H6+H=T-C3H5+H2 +1.4980e+02 +3.3810e+00 +8.9095e+03 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727
-C3H6+O=T-C3H5+OH 6.000e+10 0.700 7629.06 !! same as NUIG
-
-C3H6+OH=T-C3H5+H2O 4.67E+04 2.470 1748.00 !! ref. ZADOR ET AL., PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053
-DUPLICATE
-C3H6+OH=T-C3H5+H2O 5.72E-07 2.610 -3086.00 !! ref. ZADOR ET AL., PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053
-DUPLICATE
-
-C3H6+CH3=T-C3H5+CH4 8.900e+01 3.290 14600.00 !! ref. TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988), copied from LLNL PAH
-C3H6+HO2=T-C3H5+H2O2 +1.5600e+04 +2.8200e+00 +2.44279e+04 !! ref. C3 NUIG CALCULATION J.M
-C3H6+H=S-C3H5+H2 +5.1010e+02 +3.2340e+00 +1.2357e+04 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727
-DUPLICATE
-C3H6+H=S-C3H5+H2 +3.9690e+02 +3.2520e+00 +1.2007e+04 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727
-DUPLICATE
-C3H6+O=S-C3H5+OH 1.210e+11 0.700 8960.33 !! same as NUIG
-
-C3H6+OH=S-C3H5+H2O 7.59E+03 2.800 2193 !! ref. ZADOR ET AL., PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053
-DUPLICATE
-C3H6+OH=S-C3H5+H2O 1.01E+00 3.510 -101 !! ref. ZADOR ET AL., PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040-11053
-DUPLICATE
-
-C3H6+CH3=S-C3H5+CH4 1.35E+00 3.500 12850 !! ref. TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988)
-C3H6+HO2=S-C3H5+H2O2 9.5700e+02 +3.0590e+00 +2.07986e+04 !! ref. C3 NUIG CALCULATION J.M
-S-C3H5+CH2O=C3H6+HCO 1.6500e+01 +3.1700e+00 +9.3998e+03 !! ref. KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325? 3346
-
-!# Reactions of C4H
-C4H+O2=C2H+2CO 5.000e+13 0.000 -755.26 !! A*4
-C4H+O=C2O+C2H 1.000e+10 0.000 0.00
-!# Reactions of C4H2,Adapted from C2H2
-C4H+H=C4H2 1.000e+13 0.000 0.00
-!! C4H2+H=C4H+H2 3.200e+09 1.800 30107.55
-2C4H2=>C8H2+2H 1.510e+14 0.000 55999.04
-2C4H2=C8H2+H2 1.510e+13 0.000 42700.76
-C4H2+O2=HCCO+HCCO +1.22000000E+013 +0.00000000E+000 +5.32500000E+004 !! analogy C2H2+O2
-DUPLICATE
-C4H2+O2=HCCO+HCCO +3.40000000E+007 +1.67000000E+000 +7.09600000E+004 !! analgoy C2H2+O2
-DUPLICATE
-!! this rate is significantly larger than that for C2H2
-C4H2+O=>C3H2+CO 2.250e+14 0.00 1967.017 !! A*5, from NIST DATABSE: Journal of Physical and Chemical Ref. Data 16, 261 (1987); https://doi.org/10.1063/1.555783
-C4H2+O=>HC3O+CH 2.958E+09 1.280 2472.00 !! analogy C2H2+O=HCCO+H
-
-C4H2+H(+M)=I-C4H3(+M) 4.310e+10 1.160 1751.91 !! KLIPPENSTEIN & MILLER 2005, JPCA, 19 (109), p. 4292 rate coeff. k1,inf and k1,0
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 2.300e+45 -8.100 2507.17 /
- TROE/ 0.0748 1.00 -4216 /
-C4H2+H=N-C4H3 1.10E+42 -8.720 15300 !! KLIPPENSTEIN & MILLER 2005, JPCA, 19 (109), Table 4
-PLOG/ 2.63E-02 1.44E+63 -1.57E+01 2.40E+04 / !!
-PLOG/ 2.63E-02 4.17E+32 -6.49E+00 9.73E+03 / !!
-PLOG/ 1.18E-01 1.89E+57 -1.36E+01 2.28E+04 / !!
-PLOG/ 1.18E-01 1.61E+30 -5.61E+00 9.39E+03 / !!
-PLOG/ 1.00E+00 7.31E+49 -1.10E+01 2.16E+04 / !!
-PLOG/ 1.00E+00 3.47E+26 -4.33E+00 8.70E+03 / !!
-PLOG/ 1.00E+01 1.91E+41 -8.18E+00 1.98E+04 / !!
-PLOG/ 1.00E+01 1.05E+25 -3.79E+00 8.47E+03 / !!
-PLOG/ 1.00E+02 5.86E+35 -6.33E+00 1.93E+04 / !!
-PLOG/ 1.00E+02 5.53E+20 -2.32E+00 7.60E+03 / !!
-
-C4H2+OH=C4H+H2O 9.150e+09 1.030 21747.13 !! ref. Senosiain, Klippenstein & Miller 2007
-
-C4H2+OH=>C3H3+CO 1.00E+00 0.000 0 !! LLNL TABLE 1 SENOSIAIN PROC.COMBUST.INST. 31 (2007) 185-192
-PLOG / 1.00E-02 2.58E+19 -2.440 3034 /
-PLOG / 2.50E-02 1.69E+28 -4.590 20142 /
-PLOG / 1.00E-01 7.65E+20 -2.830 4638 /
-PLOG / 1.00E+00 2.11E+23 -3.470 7591 /
-PLOG / 1.00E+01 1.63E+26 -4.180 13084 /
-PLOG / 1.00E+02 5.20E+31 -5.360 31883 /
-
-C4H2+OH=>H2C4O+H 3.10E+18 -1.61 22113.323 !! KUKADAPU1@LLNL.GOV, TABLE 1, P5, TABLE 1 SENOSIAIN PROC.COMBUST.INST. 31 (2007) 185-192
-PLOG / 1.00E-02 2.44E+05 -1.13E+00 2.55E+03 / !!a*1.5 for both the c4h2o isomers
-PLOG / 2.50E-02 8.28E+19 -2.35E+00 7.23E+03 / !!a*1.5 for both the c4h2o isomers
-PLOG / 1.00E-01 6.92E+23 -3.35E+00 1.31E+04 / !!a*1.5 for both the c4h2o isomers
-PLOG / 1.00E+00 1.23E+17 -1.59E+00 4.20E+03 / !!a*1.5 for both the c4h2o isomers
-PLOG / 1.00E+01 1.82E+22 -2.77E+00 1.72E+04 / !!a*1.5 for both the c4h2o isomers
-PLOG / 1.00E+02 4.65E+18 -1.61E+00 2.21E+04 / !!a*1.5 for both the c4h2o isomers
-
-!# Reactions of C4H3
-N-C4H3=I-C4H3 4.100e+43 -9.500 52999.52
-N-C4H3+H=I-C4H3+H 2.500e+20 -1.670 10800.67
-N-C4H3+H=C4H4 1.00E+14 0.000 0.00 !! ESTIMATE
-C4H4=I-C4H3+H 6.84E+19 -1.240 105000 !! ZADOR JPCA 121 (2017) 4203-4217
-PLOG / 9.87E-04 9.56E+56 -13.130 116300 /
-PLOG / 9.87E-04 8.10E+194 -56.740 163000 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.8%, 9.7%
-PLOG / 9.87E-03 1.41E+65 -14.940 124900 /
-PLOG / 9.87E-03 2.19E+85 -21.940 125400 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.5%, 4.7%
-PLOG / 9.87E-02 4.02E+69 -15.720 133600 /
-PLOG / 9.87E-02 3.48E+60 -13.790 119600 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.2%, 2.2%
-PLOG / 9.87E-01 6.43E+63 -13.740 134300 /
-PLOG / 9.87E-01 8.27E+53 -11.770 117700 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.3%, 5.7%
-PLOG / 9.87E+00 8.53E+52 -10.440 131200 /
-PLOG / 9.87E+00 4.61E+42 -8.370 113100 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 3.0%, 8.5%
-PLOG / 9.87E+01 3.39E+49 -9.290 134800 /
-PLOG / 9.87E+01 4.06E+23 -2.480 105700 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.9%, 4.1%
-
-N-C4H3+H=C2H2+H2C2 6.30E+25 -3.340 10014 !! WARNING PRIMARY SOURCE UNCLEAR PROBABLY LASKIN ET AL.
-
-N-C4H3+C2H3=C3H3+C3H3 4.00E+12 0.000 0 !! JAM6
-C3H3+CH=I-C4H3+H 5.00E+13 0.000 0 !! close to JAM estimate
-I-C4H3+O2=H2C4O+OH 7.85E+16 -1.800 0 !! SLAGLE ET AL. PROCI (1988), 953-962.
-H2C4O+H=C2H2+HCCO 5.00E+13 0.000 3000 !! LASKIN ET AL. IJCK 32 589-614 2000
-H2C4O+OH=CH2CO+HCCO 1.00E+07 2.000 2000 !! LASKIN ET AL. IJCK 32 589-614 2000
-I-C4H3+T-CH2=A-C3H4+C2H 2.00E+13 0.000 0 !! ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230 (2005)
-
-C4H4=C2H2+C2H2 4.10E+13 0.050 88290 !! ZADOR JPCA 121 (2017) 4203-4217
-PLOG / 9.87E-04 1.13E+62 -14.550 111800 /
-PLOG / 9.87E-04 7.41E+88 -23.730 113700 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.5%, 4.6%
-PLOG / 9.87E-03 4.22E+68 -16.040 121600 /
-PLOG / 9.87E-03 3.04E+43 -9.310 98770 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.2%, 2.7%
-PLOG / 9.87E-02 6.18E+48 -10.910 101100 /
-PLOG / 9.87E-02 3.97E+59 -13.180 118300 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.0%, 3.4%
-PLOG / 9.87E-01 1.33E+51 -10.540 115800 /
-PLOG / 9.87E-01 2.35E+41 -8.590 98480 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.9%, 7.3%
-PLOG / 9.87E+00 1.51E+31 -5.440 94500 /
-PLOG / 9.87E+00 2.44E+40 -7.360 111000 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.6%, 7.5%
-PLOG / 9.87E+01 3.27E+36 -6.150 112200 /
-PLOG / 9.87E+01 1.82E+17 -1.130 89130 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.5%, 3.4%
-
-
-C4H4=C2H2+H2C2 7.06E+24 -2.800 98850 !! ZADOR JPCA 121 (2017) 4203-4217
-PLOG / 9.87E-04 6.24E+64 -14.980 112600 /
-PLOG / 9.87E-04 4.38E+86 -22.600 112700 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.4%, 3.9%
-PLOG / 9.87E-03 1.03E+71 -16.400 121900 /
-PLOG / 9.87E-03 1.46E+47 -10.040 99810 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.2%, 2.7%
-PLOG / 9.87E-02 3.70E+52 -11.680 102200 /
-PLOG / 9.87E-02 7.96E+62 -13.840 118900 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.0%, 3.6%
-PLOG / 9.87E-01 5.40E+46 -9.770 101200 /
-PLOG / 9.87E-01 1.36E+56 -11.730 117300 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.3%, 5.8%
-PLOG / 9.87E+00 1.86E+48 -9.380 114500 /
-PLOG / 9.87E+00 3.36E+39 -7.530 100200 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.9%, 5.3%
-PLOG / 9.87E+01 1.61E+42 -7.530 114600 /
-PLOG / 9.87E+01 1.31E+33 -5.720 98900 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.0%, 5.3%
-
-C4H4=C4H2+H2 1.71E+17 -0.650 100000 !! ZADOR JPCA 121 (2017) 4203-4217
-PLOG / 9.87E-04 5.89E+56 -13.270 111000 /
-PLOG / 9.87E-04 6.63E+158 -45.780 143100 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.7%, 9.8%
-PLOG / 9.87E-03 1.79E+61 -14.050 119400 /
-PLOG / 9.87E-03 2.87E+79 -20.540 118000 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.7%, 5.5%
-PLOG / 9.87E-02 2.37E+63 -14.180 127100 /
-PLOG / 9.87E-02 2.69E+53 -12.070 111900 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.3%, 2.3%
-PLOG / 9.87E-01 1.51E+47 -10.040 110500 /
-PLOG / 9.87E-01 1.58E+57 -12.070 127400 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.4%, 5.6%
-PLOG / 9.87E+00 3.11E+46 -8.810 123500 /
-PLOG / 9.87E+00 2.95E+37 -7.010 106900 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.8%, 7.9%
-PLOG / 9.87E+01 1.50E+34 -5.230 117000 /
-PLOG / 9.87E+01 3.64E+26 -3.660 102500 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.0%, 5.9%
-
-C4H4+O2=N-C4H3+HO2 1.80E+14 0.000 68054 !! A=DEG*9E+13, E=DH298+2RT, T=1000K
-
-C2H2+H2C2=I-C4H3+H 1.49E+13 0.29 33760.0
-PLOG/9.869E-04 3.30E+05 1.92 13580.0/
-PLOG/9.869E-04 1.40E+21 -2.32 23230.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.2%, 0.5%
-PLOG/9.869E-03 2.57E+119 -27.56 176200.0/
-PLOG/9.869E-03 1.03E+22 -2.51 24720.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.4%, 1.3%
-PLOG/9.869E-02 1.05E+25 -3.27 29270.0/
-PLOG/9.869E-02 9.20E+20 -4.76 8990.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.2%, 3.3%
-PLOG/9.869E-01 9.84E+27 -3.99 35280.0/
-PLOG/9.869E-01 1.60E+71 -18.29 44490.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.5%, 1.3%
-PLOG/9.869E+00 5.48E+30 -4.63 43210.0/
-PLOG/9.869E+00 1.08E+18 -1.53 28780.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.3%, 0.8%
-PLOG/9.869E+01 6.94E+27 -3.71 46950.0/
-PLOG/9.869E+01 2.73E+18 -1.77 32150.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.1%, 2.1%
-
-
-C2H2+H2C2=C4H2+H2 2.56E-02 4.21 24450.0
-PLOG/9.869E-04 1.20E+14 -0.46 21960.0/
-PLOG/9.869E-04 9.19E+12 -0.35 14560.0/ ! fit btw. 600 and 2500 K with MAE of 0.1%, 0.2%
-PLOG/9.869E-03 2.83E+14 -0.00 56090.0/
-PLOG/9.869E-03 7.17E+14 -0.69 18970.0/ ! fit btw. 600 and 2500 K with MAE of 0.4%, 1.8%
-PLOG/9.869E-02 1.37E+20 -2.07 25870.0/
-PLOG/9.869E-02 1.08E+132 -37.85 60870.0/ ! fit btw. 600 and 2500 K with MAE of 0.7%, 2.0%
-PLOG/9.869E-01 3.14E+27 -3.97 37160.0/
-PLOG/9.869E-01 7.07E+11 -0.00 21140.0/ ! fit btw. 600 and 2500 K with MAE of 0.4%, 0.7%
-PLOG/9.869E+00 1.13E+24 -2.88 40520.0/
-PLOG/9.869E+00 9.32E+14 -1.03 25210.0/ ! fit btw. 600 and 2500 K with MAE of 1.6%, 3.3%
-PLOG/9.869E+01 1.16E+14 -0.05 38930.0/
-PLOG/9.869E+01 3.86E+05 1.67 24490.0/ ! fit btw. 600 and 2500 K with MAE of 2.1%, 5.8%
-
-C2H2+C2H2=C2H2+H2C2 1.32E+08 1.42 67230.0
-PLOG/9.869E-04 6.82E-05 -6.27 -37920.0/
-PLOG/9.869E-04 2.42E+32 -5.80 62710.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.4%, 1.1%
-PLOG/9.869E-03 3.77E+38 -7.43 69840.0/
-PLOG/9.869E-03 7.90E+61 -15.70 71100.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.7%, 1.9%
-PLOG/9.869E-02 7.53E+47 -9.87 82050.0/
-PLOG/9.869E-02 7.04E+30 -5.50 65230.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.8%, 2.1%
-PLOG/9.869E-01 6.67E+45 -9.13 85990.0/
-PLOG/9.869E-01 1.36E+36 -7.24 69320.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.2%, 4.1%
-PLOG/9.869E+00 2.03E+37 -6.64 86010.0/
-PLOG/9.869E+00 4.40E+28 -5.04 69240.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 3.3%, 8.4%
-PLOG/9.869E+01 2.96E+23 -2.76 81230.0/
-PLOG/9.869E+01 3.69E+14 -0.95 66540.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.9%, 8.2%
-
-
-C2H2+C2H2=I-C4H3+H 3.18E+01 3.49 69370.0
- PLOG/9.869E-04 4.88E+73 -15.97 151400.0/
- PLOG/9.869E-04 8.69E+22 -2.89 66280.0/ ! fit btw. 600 and 2500 K with MAE of 0.2%, 1.5%
- PLOG/9.869E-03 5.29E+51 -10.20 119500.0/
- PLOG/9.869E-03 3.10E+27 -4.14 70250.0/ ! fit btw. 600 and 2500 K with MAE of 0.3%, 1.8%
- PLOG/9.869E-02 7.83E+02 -5.16 17.4/
- PLOG/9.869E-02 5.68E+30 -4.94 75600.0/ ! fit btw. 600 and 2500 K with MAE of 1.3%, 3.9%
- PLOG/9.869E-01 3.77E+41 -7.81 89680.0/
- PLOG/9.869E-01 2.11E+21 -2.40 72440.0/ ! fit btw. 600 and 2500 K with MAE of 0.5%, 1.2%
- PLOG/9.869E+00 6.85E+36 -6.29 92960.0/
- PLOG/9.869E+00 9.33E+26 -4.43 75570.0/ ! fit btw. 600 and 2500 K with MAE of 2.4%, 5.3%
- PLOG/9.869E+01 1.95E+25 -3.00 90750.0/
- PLOG/9.869E+01 1.68E+13 -0.48 70800.0/ ! fit btw. 600 and 2500 K with MAE of 3.8%, 10.6%
-
-
-C2H2+C2H2=C4H2+H2 4.67E-03 4.47 65280.0
- PLOG/9.869E-04 6.12E+30 -4.93 81210.0/
- PLOG/9.869E-04 1.95E+14 -0.67 58690.0/ ! fit btw. 600 and 2500 K with MAE of 0.3%, 1.2%
- PLOG/9.869E-03 7.91E+60 -13.19 113600.0/
- PLOG/9.869E-03 1.02E+17 -1.26 63530.0/ ! fit btw. 600 and 2500 K with MAE of 0.3%, 1.5%
- PLOG/9.869E-02 9.53E+25 -3.66 73450.0/
- PLOG/9.869E-02 2.22E+12 -0.15 62260.0/ ! fit btw. 600 and 2500 K with MAE of 0.2%, 0.8%
- PLOG/9.869E-01 6.30E+34 -5.94 85460.0/
- PLOG/9.869E-01 7.19E+17 -1.65 68130.0/ ! fit btw. 600 and 2500 K with MAE of 0.6%, 1.8%
- PLOG/9.869E+00 2.68E+32 -5.13 89400.0/
- PLOG/9.869E+00 1.63E+20 -2.54 70490.0/ ! fit btw. 600 and 2500 K with MAE of 2.7%, 5.9%
- PLOG/9.869E+01 7.44E+19 -1.59 85290.0/
- PLOG/9.869E+01 1.16E+11 -0.00 67530.0/ ! fit btw. 600 and 2500 K with MAE of 4.1%, 11.6%
-
-C2H2+H2C2=BUTA123TRIENE 2.27E+20 -2.28 20370.0
-PLOG/9.869E-04 5.80E+49 -11.69 23950.0/
-PLOG/9.869E-04 7.22E+187 -55.43 69940.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.2%, 7.5%
-PLOG/9.869E-03 1.51E+52 -12.03 29790.0/
-PLOG/9.869E-03 8.71E+82 -22.44 33430.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.3%, 4.1%
-PLOG/9.869E-02 1.05E+43 -9.83 20210.0/
-PLOG/9.869E-02 5.74E+53 -12.15 35830.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.0%, 1.9%
-PLOG/9.869E-01 2.22E+50 -10.96 36720.0/
-PLOG/9.869E-01 1.10E+41 -9.11 20750.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.8%, 3.1%
-PLOG/9.869E+00 2.15E+46 -9.63 37430.0/
-PLOG/9.869E+00 6.63E+37 -8.01 21750.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.4%, 5.8%
-PLOG/9.869E+01 1.47E+40 -7.69 37990.0/
-PLOG/9.869E+01 5.37E+30 -5.91 20700.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 3.4%, 9.7%
-
-C2H2+H2C2=MCP 1.66E+26 -4.20 12020.0
-PLOG/9.869E-04 8.89E+55 -12.76 56640.0/
-PLOG/9.869E-04 6.50E+29 -6.45 12170.0/ ! FIT BTW. 600 AND 2100 K WITH MAE OF 1.0%, 2.5%
-PLOG/9.869E-03 2.95E+58 -13.08 65610.0/
-PLOG/9.869E-03 2.22E+22 -4.02 9796.0/ ! FIT BTW. 600 AND 2300 K WITH MAE OF 1.3%, 3.2%
-PLOG/9.869E-02 4.59E+35 -6.79 42620.0/
-PLOG/9.869E-02 2.57E+12 -1.12 1857.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.5%, 1.1%
-PLOG/9.869E-01 1.34E+42 -8.31 50710.0/
-PLOG/9.869E-01 1.69E+33 -6.98 11060.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.8%, 2.0%
-PLOG/9.869E+00 1.73E+176 -42.89 237200.0/
-PLOG/9.869E+00 1.58E+32 -6.23 13020.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 3.0%, 8.0%
-PLOG/9.869E+01 3.71E+33 -6.21 18270.0/
-PLOG/9.869E+01 5.91E+74 -19.73 26960.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.7%, 5.1%
-
-MCP=C4H4 3.30E+24 -3.21 49720.0
-PLOG/9.869E-04 4.39E+59 -13.52 89830.0/
-PLOG/9.869E-04 1.53E+51 -12.17 55540.0/ ! FIT BTW. 600 AND 2100 K WITH MAE OF 0.8%, 2.1%
-PLOG/9.869E-03 1.08E+65 -14.55 102000.0/
-PLOG/9.869E-03 7.02E+48 -11.14 56230.0/ ! FIT BTW. 600 AND 2300 K WITH MAE OF 1.3%, 3.4%
-PLOG/9.869E-02 6.75E+92 -21.42 145500.0/
-PLOG/9.869E-02 1.88E+44 -9.49 56000.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.1%, 5.7%
-PLOG/9.869E-01 3.57E+183 -44.43 285500.0/
-PLOG/9.869E-01 8.81E+37 -7.39 54640.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 3.7%, 10.7%
-PLOG/9.869E+00 1.05E+37 -6.85 57240.0/
-PLOG/9.869E+00 2.89E+113 -31.33 79760.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.0%, 5.5%
-PLOG/9.869E+01 5.81E+47 -9.59 71720.0/
-PLOG/9.869E+01 4.45E+23 -3.10 47920.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.6%, 1.6%
-
-MCP=BUTA123TRIENE 3.58E+33 -5.66 68510.0
-PLOG/9.869E-04 2.37E+82 -19.77 128100.0/
-PLOG/9.869E-04 3.92E+41 -9.35 69820.0/ ! FIT BTW. 600 AND 2100 K WITH MAE OF 1.2%, 3.3%
-PLOG/9.869E-03 9.40E+27 -4.84 78110.0/
-PLOG/9.869E-03 2.30E+27 -5.01 62120.0/ ! FIT BTW. 600 AND 2300 K WITH MAE OF 1.9%, 3.9%
-PLOG/9.869E-02 1.56E+46 -9.49 92970.0/
-PLOG/9.869E-02 1.75E+40 -8.67 65830.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.8%, 1.5%
-PLOG/9.869E-01 8.11E+106 -25.06 175100.0/
-PLOG/9.869E-01 2.72E+43 -9.15 69330.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.9%, 4.6%
-PLOG/9.869E+00 1.90E+42 -8.39 72040.0/
-PLOG/9.869E+00 2.10E+183 -53.24 117700.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 3.5%, 10.0%
-PLOG/9.869E+01 1.55E+58 -12.46 90580.0/
-PLOG/9.869E+01 7.94E+29 -4.79 64880.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 0.8%, 2.0%
-
-MCP=C2H2+C2H2 2.20E+16 -0.94 74580.0
-PLOG/9.869E-04 1.34E+72 -16.68 127700.0/
-PLOG/9.869E-04 9.11E+34 -7.33 73000.0/ ! fit btw. 600 and 2100 K with MAE of 1.1%, 3.2%
-PLOG/9.869E-03 4.75E+84 -19.68 147700.0/
-PLOG/9.869E-03 3.66E+27 -4.90 70870.0/ ! fit btw. 600 and 2300 K with MAE of 1.5%, 4.4%
-PLOG/9.869E-02 6.64E+21 -2.74 81820.0/
-PLOG/9.869E-02 2.96E+21 -2.93 68860.0/ ! fit btw. 600 and 2500 K with MAE of 3.0%, 4.8%
-PLOG/9.869E-01 8.07E+15 -1.00 84220.0/
-PLOG/9.869E-01 6.54E+17 -1.67 68680.0/ ! fit btw. 600 and 2500 K with MAE of 2.2%, 3.4%
-PLOG/9.869E+00 2.91E+20 -2.23 73660.0/
-PLOG/9.869E+00 4.35E+160 -46.91 118700.0/ ! fit btw. 600 and 2500 K with MAE of 1.4%, 2.9%
-PLOG/9.869E+01 1.64E+26 -3.65 82920.0/
-PLOG/9.869E+01 3.97E+54 -13.39 84510.0/ ! fit btw. 600 and 2500 K with MAE of 1.1%, 2.1%
-
-MCP=I-C4H3+H 1.04E+31 -4.55 91810.0
-PLOG/9.869E-04 3.34E+38 -7.37 104500.0/
-PLOG/9.869E-04 1.57E+46 -10.61 87860.0/ ! fit btw. 600 and 2100 K with MAE of 0.8%, 1.8%
-PLOG/9.869E-03 1.43E+52 -10.76 118700.0/
-PLOG/9.869E-03 1.14E+45 -9.76 89600.0/ ! fit btw. 600 and 2300 K with MAE of 1.2%, 2.7%
-PLOG/9.869E-02 1.86E+74 -16.31 148400.0/
-PLOG/9.869E-02 5.52E+39 -7.78 90130.0/ ! fit btw. 600 and 2500 K with MAE of 1.7%, 4.7%
-PLOG/9.869E-01 3.78E+27 -3.56 108200.0/
-PLOG/9.869E-01 1.88E+29 -4.49 86310.0/ ! fit btw. 600 and 2500 K with MAE of 3.4%, 7.1%
-PLOG/9.869E+00 1.06E+25 -5.38 69160.0/
-PLOG/9.869E+00 1.17E+30 -4.51 88010.0/ ! fit btw. 600 and 2500 K with MAE of 2.8%, 5.4%
-PLOG/9.869E+01 1.44E+40 -7.05 99600.0/
-PLOG/9.869E+01 5.27E+64 -15.54 100400.0/ ! fit btw. 600 and 2500 K with MAE of 1.2%, 2.7%
-
-MCP=C4H2+H2 8.93E+17 -1.17 81410.0
-PLOG/9.869E-04 6.94E+45 -9.62 106800.0/
-PLOG/9.869E-04 9.61E+39 -8.99 79110.0/ ! fit btw. 600 and 2100 K with MAE of 1.0%, 2.5%
-PLOG/9.869E-03 1.01E+60 -13.05 126300.0/
-PLOG/9.869E-03 1.59E+36 -7.42 81260.0/ ! fit btw. 600 and 2300 K with MAE of 1.4%, 3.9%
-PLOG/9.869E-02 1.74E+98 -22.83 177500.0/
-PLOG/9.869E-02 1.02E+28 -4.66 80190.0/ ! fit btw. 600 and 2500 K with MAE of 2.2%, 7.2%
-PLOG/9.869E-01 5.09E+20 -2.30 77890.0/
-PLOG/9.869E-01 1.75E+144 -42.36 112500.0/ ! fit btw. 600 and 2500 K with MAE of 2.2%, 4.7%
-PLOG/9.869E+00 6.36E+21 -2.41 80820.0/
-PLOG/9.869E+00 2.44E+133 -37.96 116500.0/ ! fit btw. 600 and 2500 K with MAE of 0.9%, 2.0%
-PLOG/9.869E+01 5.05E+25 -3.30 87990.0/
-PLOG/9.869E+01 7.34E+49 -11.69 88850.0/ ! fit btw. 600 and 2500 K with MAE of 0.7%, 1.2%
-
-BUTA123TRIENE=C4H4 1.32E+27 -3.59 88570.0
-PLOG/9.869E-04 2.42E+64 -15.26 96560.0/
-PLOG/9.869E-04 1.55E+198 -57.65 140200.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 3.8%, 12.1%
-PLOG/9.869E-03 3.51E+66 -15.52 101800.0/
-PLOG/9.869E-03 2.21E+96 -25.69 103800.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.6%, 7.9%
-PLOG/9.869E-02 4.56E+73 -17.15 112700.0/
-PLOG/9.869E-02 6.21E+46 -10.03 87180.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 1.4%, 3.4%
-PLOG/9.869E-01 4.12E+54 -12.34 92140.0/
-PLOG/9.869E-01 3.31E+64 -14.32 109300.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 2.6%, 4.8%
-PLOG/9.869E+00 9.36E+47 -10.29 91660.0/
-PLOG/9.869E+00 2.88E+58 -12.40 109400.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 3.5%, 9.0%
-PLOG/9.869E+01 1.09E+49 -9.57 108000.0/
-PLOG/9.869E+01 7.31E+39 -7.95 89810.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 4.5%, 13.3%
-
-BUTA123TRIENE=C2H2+C2H2 8.15E+20 -1.95 103200.0
-PLOG/9.869E-04 6.47E+58 -13.77 102400.0/
-PLOG/9.869E-04 4.09E+176 -51.19 140600.0/ ! fit btw. 600 and 2500 K with MAE of 2.1%, 6.8%
-PLOG/9.869E-03 2.58E+62 -14.41 109900.0/
-PLOG/9.869E-03 3.19E+85 -22.43 110500.0/ ! fit btw. 600 and 2500 K with MAE of 1.2%, 3.5%
-PLOG/9.869E-02 5.73E+64 -14.69 118200.0/
-PLOG/9.869E-02 5.37E+54 -12.61 102900.0/ ! fit btw. 600 and 2500 K with MAE of 1.2%, 2.2%
-PLOG/9.869E-01 1.30E+49 -10.89 103400.0/
-PLOG/9.869E-01 2.14E+60 -13.17 121400.0/ ! fit btw. 600 and 2500 K with MAE of 2.7%, 6.7%
-PLOG/9.869E+00 4.69E+51 -10.55 121800.0/
-PLOG/9.869E+00 1.57E+42 -8.84 103900.0/ ! fit btw. 600 and 2500 K with MAE of 3.8%, 11.0%
-PLOG/9.869E+01 2.13E+40 -7.26 120100.0/
-PLOG/9.869E+01 7.90E+30 -5.58 102300.0/ ! fit btw. 600 and 2500 K with MAE of 4.2%, 13.0%
-
-BUTA123TRIENE=I-C4H3+H 8.30E+32 -4.74 102400.0
-PLOG/9.869E-04 7.49E+181 -44.55 316500.0/
-PLOG/9.869E-04 6.59E+50 -11.48 104500.0/ ! fit btw. 600 and 2500 K with MAE of 2.3%, 5.8%
-PLOG/9.869E-03 5.39E+53 -11.84 107200.0/
-PLOG/9.869E-03 6.49E+48 -12.23 92090.0/ ! fit btw. 600 and 2500 K with MAE of 4.1%, 13.7%
-PLOG/9.869E-02 7.47E+60 -13.41 114700.0/
-PLOG/9.869E-02 2.86E+97 -25.55 121400.0/ ! fit btw. 600 and 2500 K with MAE of 1.4%, 4.9%
-PLOG/9.869E-01 4.51E+67 -14.87 124800.0/
-PLOG/9.869E-01 1.05E+50 -10.36 106300.0/ ! fit btw. 600 and 2500 K with MAE of 0.9%, 2.1%
-PLOG/9.869E+00 6.00E+51 -10.83 107400.0/
-PLOG/9.869E+00 3.39E+61 -12.83 123800.0/ ! fit btw. 600 and 2500 K with MAE of 2.0%, 4.1%
-PLOG/9.869E+01 7.14E+52 -10.16 121000.0/
-PLOG/9.869E+01 1.58E+43 -8.15 104300.0/ ! fit btw. 600 and 2500 K with MAE of 2.4%, 6.5%
-
-BUTA123TRIENE+O2=I-C4H3+HO2 4.000e+13 0.000 41320.00 !! analogy A-C3H4+O2=C3H3+HO2
-BUTA123TRIENE+O2=>CH2CO+CH2CO 5.000e+13 0.000 41000.00 !! A-C3H4+O2=>CH2O+CH2CO
-BUTA123TRIENE+H=I-C4H3+H2 6.62500e+03 +3.09500e+00 +5.52200e+03 !! analogy A-C3H4+H=C3H3+H2
-BUTA123TRIENE+OH=I-C4H3+H2O +5.05000e+05 +2.36000e+00 +2.87900e+03 !! analogy A-C3H4+OH=C3H3+H2O
-DUPLICATE
-BUTA123TRIENE+OH=I-C4H3+H2O +5.95000e+04 +2.50000e+00 +6.61100e+02 !! A-C3H4+OH=C3H3+H2O
-DUPLICATE
-BUTA123TRIENE+O=>CH2CO+H2C2 1.9260e+07 2.050 179.25 !! analogy A-C3H4+O=CH2CO+T-CH2
-BUTA123TRIENE+O=I-C4H3+OH +5.2400e+11 +7.0000e-01 +5.8800e+03 !! analogy A-C3H4+O=C3H3+OH
-BUTA123TRIENE+O=A-C3H4+CO +6.2400e+06 +2.0500e+00 +1.8000e+02 !! analogy A-C3H4+O=C2H4+CO
-BUTA123TRIENE+OH=CH2CO+C2H3 +7.91000e+12 +3.20000e-01 +1.99800e+04 !! A-C3H4+OH=CH2CO+CH3
-PLOG / +9.86900e-04 +3.03000e+22 -3.01000e+00 +6.34100e+03 /
-PLOG / +9.86900e-04 +8.33000e+08 +1.01000e+00 +2.68000e+01 /
-PLOG / +9.86900e-03 +3.46000e+26 -4.03000e+00 +1.08600e+04 /
-PLOG / +9.86900e-03 +4.23000e+07 +1.40000e+00 +7.65100e+02 /
-PLOG / +9.86900e-02 +4.27000e+25 -3.56000e+00 +1.39800e+04 /
-PLOG / +9.86900e-02 +7.90000e+05 +1.78000e+00 +1.08200e+03 /
-PLOG / +1.31300e-01 +2.06000e+25 -3.45000e+00 +1.43200e+04 /
-PLOG / +1.31300e-01 +3.45000e+06 +1.55000e+00 +1.33000e+03 /
-PLOG / +9.86900e-01 +4.07000e+25 -3.41000e+00 +1.83700e+04 /
-PLOG / +9.86900e-01 +1.51000e+04 +2.20000e+00 +1.75900e+03 /
-PLOG / +9.86900e+00 +4.47000e+20 -1.90000e+00 +2.00400e+04 /
-PLOG / +9.86900e+00 +1.29000e-03 +4.35000e+00 +1.62500e+03 /
-PLOG / +9.86900e+01 +7.91000e+12 +3.20000e-01 +1.99800e+04 /
-PLOG / +9.86900e+01 +3.10000e-12 +6.76000e+00 +6.56400e+02 /
-
-BUTA123TRIENE=C4H2+H2 2.54E+18 -1.42 84820.0
-PLOG/9.869E-04 2.23E+49 -11.36 94840.0/
-PLOG/9.869E-04 6.39E+190 -56.33 140800.0/ ! fit btw. 600 and 2500 K with MAE of 3.3%, 10.9%
-PLOG/9.869E-03 1.02E+53 -11.98 100700.0/
-PLOG/9.869E-03 1.11E+93 -25.25 108200.0/ ! fit btw. 600 and 2500 K with MAE of 1.6%, 4.9%
-PLOG/9.869E-02 2.41E+39 -8.18 90610.0/
-PLOG/9.869E-02 3.58E+58 -13.12 110200.0/ ! fit btw. 600 and 2500 K with MAE of 0.9%, 2.3%
-PLOG/9.869E-01 8.33E+41 -8.92 91940.0/
-PLOG/9.869E-01 1.12E+52 -11.00 108600.0/ ! fit btw. 600 and 2500 K with MAE of 2.0%, 4.0%
-PLOG/9.869E+00 1.11E+45 -8.85 106200.0/
-PLOG/9.869E+00 1.99E+36 -7.15 89940.0/ ! fit btw. 600 and 2500 K with MAE of 2.6%, 6.4%
-PLOG/9.869E+01 1.35E+37 -6.50 102600.0/
-PLOG/9.869E+01 5.65E+28 -4.81 87060.0/ ! fit btw. 600 and 2500 K with MAE of 2.4%, 6.8%
-
-N-C4H3+H=C4H2+H2 1.000e+13 0.000 0.00 !! estimate
-I-C4H3+H=C4H2+H2 6.34E+00 3.68 6250.0
-PLOG/9.869E-04 4.01E+49 -9.48 63470.0/
-PLOG/9.869E-04 3.36E+12 0.15 1914.0/ ! fit btw. 600 and 2500 K with MAE of 0.1%, 0.5%
-PLOG/9.869E-03 3.59E+41 -7.31 52480.0/
-PLOG/9.869E-03 1.18E+15 -0.56 4030.0/ ! fit btw. 600 and 2500 K with MAE of 0.2%, 0.7%
-PLOG/9.869E-02 6.66E+162 -38.76 221800.0/
-PLOG/9.869E-02 4.59E+16 -0.94 6807.0/ ! fit btw. 600 and 2500 K with MAE of 0.8%, 2.7%
-PLOG/9.869E-01 5.65E+19 -1.70 12350.0/
-PLOG/9.869E-01 4.60E+69 -18.07 24690.0/ ! fit btw. 600 and 2500 K with MAE of 0.3%, 0.9%
-PLOG/9.869E+00 2.82E+23 -2.59 21300.0/
-PLOG/9.869E+00 4.50E+12 -0.04 7451.0/ ! fit btw. 600 and 2500 K with MAE of 0.7%, 1.7%
-PLOG/9.869E+01 1.31E+16 -0.49 20510.0/
-PLOG/9.869E+01 5.67E+07 1.23 6348.0/ ! fit btw. 600 and 2500 K with MAE of 1.4%, 3.9%
-
-N-C4H3+OH=C4H2+H2O 2.000e+12 0.000 0.00
-I-C4H3+OH=C4H2+H2O 4.000e+12 0.000 0.00
-N-C4H3+O2=>C3H3+CO+O 1.60E+12 0.150 4205 !! AS C2H3+O2=CH2CHO+O GOLDSMITH J.PHYS.CHEM.A 119 (2015) 7766-7779
-PLOG / 1.00E-02 7.16E+20 -2.670 6742 /
-PLOG / 1.00E-02 1.24E+10 0.620 -278 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.1%, 0.2%
-PLOG / 1.00E-01 7.02E+20 -2.670 6713 /
-PLOG / 1.00E-01 1.29E+10 0.620 -248 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.1%, 0.2%
-PLOG / 3.16E-01 8.97E+20 -2.700 6724 /
-PLOG / 3.16E-01 1.51E+10 0.600 -162 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.1%, 0.2%
-PLOG / 1.00E+00 6.45E+20 -2.650 6489 /
-PLOG / 1.00E+00 1.84E+10 0.580 38 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.1%, 0.2%
-PLOG / 3.16E+00 4.09E+20 -2.530 6406 /
-PLOG / 3.16E+00 8.86E+09 0.670 248 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.1%, 0.1%
-PLOG / 1.00E+01 1.60E+23 -3.220 8697 /
-PLOG / 1.00E+01 6.67E+09 0.720 778 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.1%, 0.3%
-PLOG / 3.16E+01 2.85E+25 -3.770 11530 /
-PLOG / 3.16E+01 1.43E+09 0.920 1219 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.3%, 0.9%
-PLOG / 1.00E+02 9.28E+25 -3.800 13910 /
-PLOG / 1.00E+02 7.14E+07 1.280 1401 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.7%, 2.3%
-
-N-C4H3+O2=>C2HCHO+HCO 1.29E+16 -1.130 3791 !! AS C2H3+O2=CH2O+HCO GOLDSMITH J.PHYS.CHEM.A 119 (2015) 7766-7779
-PLOG / 1.00E-02 2.77E+36 -7.600 12640 /
-PLOG / 1.00E-02 5.04E+15 -1.280 515 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.6%
-PLOG / 1.00E-01 2.70E+36 -7.600 12610 /
-PLOG / 1.00E-01 5.10E+15 -1.280 513 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.6%
-PLOG / 3.16E-01 2.17E+36 -7.570 12490 /
-PLOG / 3.16E-01 5.34E+15 -1.290 521 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.6%
-PLOG / 1.00E+00 3.03E+35 -7.320 11820 /
-PLOG / 1.00E+00 6.75E+15 -1.310 646 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.7%
-PLOG / 3.16E+00 1.59E+36 -7.470 12460 /
-PLOG / 3.16E+00 1.05E+16 -1.360 1066 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.5%
-PLOG / 1.00E+01 5.76E+35 -7.200 13430 /
-PLOG / 1.00E+01 2.84E+15 -1.180 1429 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.4%, 1.9%
-PLOG / 3.16E+01 3.54E+20 -2.570 5578 /
-PLOG / 3.16E+01 1.14E+69 -19.230 14760 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 1.8%, 3.9%
-PLOG / 1.00E+02 3.03E+33 -6.280 16000 /
-PLOG / 1.00E+02 4.68E+10 0.190 831 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 1.8%, 6.8%
-
-N-C4H3+O2=>C2HCHO+H+CO 1.29E+16 -1.130 3791 !! AS C2H3+O2=>CH2O+H+CO GOLDSMITH J.PHYS.CHEM.A 119 (2015) 7766-7779
-PLOG / 1.00E-02 6.47E+36 -7.600 12640 /
-PLOG / 1.00E-02 1.18E+16 -1.280 515 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.6%
-PLOG / 1.00E-01 6.29E+36 -7.600 12610 /
-PLOG / 1.00E-01 1.19E+16 -1.280 513 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.6%
-PLOG / 3.16E-01 5.05E+36 -7.570 12490 /
-PLOG / 3.16E-01 1.25E+16 -1.290 521 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.6%
-PLOG / 1.00E+00 7.07E+35 -7.320 11820 /
-PLOG / 1.00E+00 1.58E+16 -1.310 646 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.7%
-PLOG / 3.16E+00 3.72E+36 -7.470 12460 /
-PLOG / 3.16E+00 2.44E+16 -1.360 1066 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.2%, 0.5%
-PLOG / 1.00E+01 1.34E+36 -7.200 13430 /
-PLOG / 1.00E+01 6.64E+15 -1.180 1429 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 0.4%, 1.9%
-PLOG / 3.16E+01 8.26E+20 -2.570 5578 /
-PLOG / 3.16E+01 2.66E+69 -19.230 14760 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 1.8%, 3.9%
-PLOG / 1.00E+02 7.07E+33 -6.280 16000 /
-PLOG / 1.00E+02 1.09E+11 0.190 831 / ! FIT BTW. 400 AND 2200 K WITH MAE OF 1.8%, 6.8%
-
-!# Reactions of C4H4
-C4H4+H=N-C4H3+H2 6.20E+06 2.310 12830 !! A*2, A0.5(DEG) AS C2H4+H=C2H3+H2 FROM NUIG BASE K.P.SOMERS PERSONAL COMMUNICATION WB97XD /CC-PVTZ //QCISD-T
-C4H4+H=I-C4H3+H2 2.44000000E+003 +3.10000000E+000 +5.34400000E+003 !! A*2
-DUP
-C4H4+H=I-C4H3+H2 1.08000000E+014 +0.00000000E+000 +1.36760000E+004 !! A*2
-DUP
-
-C4H4+OH=N-C4H3+H2O +3.10000000E+007 2.000 3430.00 !! NUIG 1.2, PRIMARY SOURCE UNCLEAR
-C4H4+OH=I-C4H3+H2O +1.55000000E+007 2.000 430.00 !! NUIG 1.2, PRIMARY SOURCE UNCLEAR
-C4H4+OH=C3H3+CH2O +5.00000000E+012 0.000 0.00 !! JA Miller - estimate
-C4H4+OH=C2H4+HCCO +2.00000000E+013 0.000 4000.00 !! JA Miller - estimate
-
-!! C4H4+OH=C3H3+CH2O +6.20000000E+007 +2.00000000E+000 +3.43000000E+003 !! 2*N-C4H3 formation
-!! C4H4+OH=>C2H3+HCCO+H +3.10000000E+007 +2.00000000E+000 +4.30000000E+002 !! 2*I-C4H3 formation
-!! C4H4+OH=>C3H3+CH2O 1.00E+00 0.000 0.0 !! ESTIMATE AS C3H6+OH=[BIMOLECULAR PRODUCTS] ZADOR PHYS.CHEM.CHEM.PHYS. 11 (2009) 11040-11053
-!! PLOG / 1.00E+00 2.96E+13 0.000 8312 /
-!! PLOG / 1.00E+01 2.17E+16 -0.730 12175 /
-!! PLOG / 1.00E+02 4.52E+20 -1.830 18784 /
-
-C4H4+HO2=N-C4H3+H2O2 9.57E+02 3.059 20799 !! AS C3H6+HO2=C3H5-S+H2O2 NUIG BASE CALC
-C4H4+HO2=I-C4H3+H2O2 6.80E+00 3.590 17161 !! A*1(DEG) AS P+HO2 TABLE 5 AGUILERALPARRAGUIRRE J.PHYS.CHEM.A 112 (2008) 7047-7054
-C4H4+CH3=N-C4H3+CH4 4.88E+02 2.947 15148 !! A*0.5(DEG) AS C2H4+CH3=C2H3+CH4 MILLER J.PHYS.CHEM.A 117 (2013) 2718-2727
-DUP
-C4H4+CH3=N-C4H3+CH4 8.13E-05 4.417 8836 !! A*0.5(DEG) AS C2H4+CH3=C2H3+CH4 MILLER J.PHYS.CHEM.A 117 (2013) 2718-2727
-DUP
-C4H4+CH3=I-C4H3+CH4 2.63E+05 1.870 12292 !! EST SEC. VINYL RESON.
-C4H4+CH3=C5H6-L+H +1.24000000E+034 -6.47300000E+000 +1.46280000E+004 !! NUIG 1.2, probably a poor estimate due collision limit violations
-!! PLOG / +1.00000000E-003 +2.44000000E+058 -1.54330000E+001 +1.45200000E+004 /
-!! PLOG / +1.00000000E-002 +8.47000000E+059 -1.54730000E+001 +1.74840000E+004 /
-!! PLOG / +1.00000000E-001 +7.75000000E+060 -1.53310000E+001 +2.07120000E+004 /
-!! PLOG / +1.00000000E+000 +1.63000000E+057 -1.38480000E+001 +2.17650000E+004 /
-!! PLOG / +1.00000000E+001 +8.13000000E+047 -1.07740000E+001 +1.96880000E+004 /
-!! PLOG / +1.00000000E+002 +1.24000000E+034 -6.47300000E+000 +1.46280000E+004 /
-PLOG / +1.00000000E-003 +1.626666667E+57 -1.54330000E+001 +1.45200000E+004 / !! A/15 as reverse rate coefficient exceeds the collision limit at low temperatures
-PLOG / +1.00000000E-002 +5.646666667E+58 -1.54730000E+001 +1.74840000E+004 / !! A/15 as reverse rate coefficient exceeds the collision limit at low temperatures
-PLOG / +1.00000000E-001 +6.200000000E+59 -1.53310000E+001 +2.07120000E+004 / !! A/12.5 as reverse rate coefficient exceeds the collision limit at low temperatures
-PLOG / +1.00000000E+000 +1.630000000E+56 -1.38480000E+001 +2.17650000E+004 / !! A/10 as reverse rate coefficient exceeds the collision limit at low temperatures
-PLOG / +1.00000000E+001 +1.016250000E+47 -1.07740000E+001 +1.96880000E+004 / !! A/8 as reverse rate coefficient exceeds the collision limit at low temperatures
-PLOG / +1.00000000E+002 +1.550000000E+33 -6.47300000E+000 +1.46280000E+004 / !! A/8 as reverse rate coefficient exceeds the collision limit at low temperatures
-
-C4H4+O=I-C4H3+OH 5.91E+05 2.400 5832 !! A/6(DEG), AS C2H6+O=C2H5+OH TABLE 2 MIYOSHI CHEM.PHYS.LETT. 204 (1993) 241-247
-C4H4+O=N-C4H3+OH 7.53E+06 1.910 3736 !! A*0.5(DEG) AS C2H4+O=C2H3+OH #12 MAHMUD J.PHYS.CHEM. 91 (1987) 1568-1573
-C4H4+O=S-C3H2+CH2O 1.00E+00 0.000 0.0 !! AS C3H6+O=CH3CH+CH2O CAVALLOTTI J.PHYS.CHEM.LETT. 5 (2014) 4213-4218
-PLOG / 1.00E-01 7.78E+10 0.809 1857 /
-PLOG / 1.00E+00 7.26E+10 0.819 1829 /
-PLOG / 1.00E+01 2.24E+11 0.679 2149 /
-C4H4+O=HCCO+C2H3 2.94E+09 1.280 2472 !! AS 80% OF TOTAL C2H2+O FROM NGUYEN J.PHYS.CHEM.A 110 (2006) 6696-6706
-
-!# Reactions of C6H2 & C8H2
-C4H2+C2H=C6H2+H 1.920e+14 0.000 0.00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C2H2+C4H=C6H2+H 3.900e+13 0.000 0.00
-C6H2+C2H=C8H2+H 3.900e+13 0.000 0.00
-C4H2+C4H=C8H2+H 3.900e+13 0.000 0.00
-
-!! C3H3+CH3=C4H6-1 +3.14000e+21 -2.43000e+00 +3.49500e+03
-!! PLOG / +3.94700e-02 +9.66000e+49 -1.13800e+01 +1.32100e+04 /
-!! PLOG / +7.89500e-02 +8.14000e+47 -1.07000e+01 +1.26900e+04 /
-!! PLOG / +1.57900e-01 +4.36000e+45 -9.96000e+00 +1.20500e+04 /
-!! PLOG / +3.15800e-01 +1.57000e+43 -9.17000e+00 +1.13200e+04 /
-!! PLOG / +1.00000e+00 +6.76000e+38 -7.79000e+00 +9.90300e+03 /
-!! PLOG / +3.16200e+00 +1.79000e+34 -6.36000e+00 +8.31400e+03 /
-!! PLOG / +1.00000e+01 +4.76000e+29 -4.94000e+00 +6.64300e+03 /
-!! PLOG / +3.16200e+01 +2.22000e+25 -3.61000e+00 +4.99900e+03 /
-!! PLOG / +1.00000e+02 +3.14000e+21 -2.43000e+00 +3.49500e+03 /
-C3H3+CH3=C4H6-1 1.57E+21 -2.43 3495.0 !! from LLNL model, KUKKADAPU1@LLNL.GOV, GK CONTACTED GOLDMSITH FOR THESE RATES
-PLOG/3.947E-02 4.830E+49 -11.38 13210.0/ !! FIT BTW. 400 AND 2200 K WITH MAE OF 112.1%, 857.10%
-PLOG/7.895E-02 4.070E+47 -10.7 12690.0/ !! FIT BTW. 400 AND 2200 K WITH MAE OF 162.8%, 1559.60%
-PLOG/1.579E-01 2.180E+45 -9.96 12050.0/ !! FIT BTW. 500 AND 2200 K WITH MAE OF 39.2%, 196.20%
-PLOG/3.158E-01 7.850E+42 -9.17 11320.0/ !! FIT BTW. 400 AND 2200 K WITH MAE OF 523.1%, 8130.50%
-PLOG/1.000E+00 3.380E+38 -7.79 9903.0/ !! FIT BTW. 500 AND 2200 K WITH MAE OF 36.8%, 125.00%
-PLOG/3.162E+00 8.950E+33 -6.36 8314.0/ !! FIT BTW. 400 AND 2200 K WITH MAE OF 143.0%, 1060.90%
-PLOG/1.000E+01 2.380E+29 -4.94 6643.0/ !! FIT BTW. 400 AND 2200 K WITH MAE OF 33.1%, 84.30%
-PLOG/3.162E+01 1.110E+25 -3.61 4999.0/ !! FIT BTW. 400 AND 2200 K WITH MAE OF 76.3%, 410.30%
-PLOG/1.000E+02 1.570E+21 -2.43 3495.0/ !! FIT BTW. 400 AND 2200 K WITH MAE OF 37.9%, 96.00%
-
-C4H6-1=C2H+C2H5 +3.80630e+21 -1.33260e+00 +1.25460e+05 !! ESTIMATE OF 2e+13 0.0 0.0 IN REVERSE
-C4H6-1=C4H5-1+H +2.08790e+16 -1.35000e-01 +1.32430e+05 !! ESTIMATE OF 2e+13 0.0 0.0 IN REVERSE
-C4H6-1=C4H5-3+H +1.32770e+18 -6.03300e-01 +9.80310e+04 !! ESTIMATE OF 2e+13 0.0 0.0 IN REVERSE
-C4H6-1=C4H5-4+H +2.09730e+30 -5.47140e+00 +1.09460e+05 !! ESTIMATE OF 2e+13 0.0 0.0 IN REVERSE
-
-C4H6-1+O2=C4H5-4+HO2 3.000E+013 0.000 52290.0
-C4H6-1+O=C4H5-4+OH 9.800E+005 2.430 4750.0
-C4H6-1+H=C4H5-4+H2 5.524E+004 2.809 6782.65
-C4H6-1+OH=C4H5-4+H2O 5.270E+009 0.970 1586.0
-C4H6-1+HO2=C4H5-4+H2O2 2.380E+004 2.550 16490.0
-C4H6-1+CH3=C4H5-4+CH4 8.00E-01 3.65E+00 7.25E+03 !! MANION ET AL., JPCA, 119,2015,76374-7658
-C4H6-1+CH3O2=C4H5-4+CH3O2H 2.380E+004 2.550 16490.0
-
-C4H6-1+O2=C4H5-3+HO2 2.200E+012 0.000 37220.0
-C4H6-1+O=C4H5-3+OH 6.600E+005 2.430 1210.0
-C4H6-1+H=C4H5-3+H2 4.533E+005 2.487 2483.24
-C4H6-1+OH=C4H5-3+H2O 2.764E+004 2.640 -1919.0
-C4H6-1+HO2=C4H5-3+H2O2 4.820E+003 2.550 10530.0
-C4H6-1+CH3=C4H5-3+CH4 1.71E+02 3.12E+00 5779.0 !! KUN WANG RATES 3.690E+000 3.310 4002.0
-C4H6-1+CH3O=C4H5-3+CH3OH 4.000E+001 2.900 8609.0
-C4H6-1+CH3O2=C4H5-3+CH3O2H 4.820E+003 2.550 10530.0
-
-C4H5-3=C4H4+H 4.52E+17 -0.980 50560 !! ANALOGY FROM C4H71-3=C4H6+H LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.38E+68 -16.660 70610 /
-PLOG / 1.00E-02 4.87E+41 -9.360 54930 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.3%, 5.8%
-PLOG / 1.00E-01 2.04E+65 -15.470 71850 /
-PLOG / 1.00E-01 2.09E+35 -7.160 53670 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 3.6%, 9.4%
-PLOG / 1.00E+00 1.25E+62 -14.200 73200 /
-PLOG / 1.00E+00 7.81E+29 -5.280 52600 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 4.9%, 13.8%
-PLOG / 1.00E+01 1.06E+60 -13.270 75740 /
-PLOG / 1.00E+01 5.46E+24 -3.520 51550 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 5.2%, 19.3%
-PLOG / 1.00E+02 1.33E+52 -10.750 74350 /
-PLOG / 1.00E+02 1.59E+19 -1.670 50220 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 5.9%, 16.0%
-
-C4H5-4=C4H4+H 1.54E+13 -0.050 35640 !! ANALOGY FROM C4H71-4=C4H6+H LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 6.57E+61 -15.340 53510 /
-PLOG / 1.00E-02 2.48E+31 -6.490 38630 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.9%, 2.1%
-PLOG / 1.00E-01 2.61E+55 -13.050 53200 /
-PLOG / 1.00E-01 1.57E+29 -5.700 38290 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.4%, 3.7%
-PLOG / 1.00E+00 1.85E+50 -11.210 53290 /
-PLOG / 1.00E+00 1.20E+24 -3.930 37290 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.7%, 6.1%
-PLOG / 1.00E+01 5.76E+44 -9.320 53140 /
-PLOG / 1.00E+01 2.75E+19 -2.340 36360 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 3.8%, 9.6%
-PLOG / 1.00E+02 1.91E+29 -4.640 45960 /
-PLOG / 1.00E+02 6.41E+20 -2.840 36540 / ! FIT BTW. 298 AND 1900 K WITH MAE OF 5.3%, 12.9%
-
-C4H5-3+O2=CH2CO+CH3CO 1.700E+005 1.700 1500.0 !! FROM C3H3+O2
-
-C3H3+C4H5-3=>A1CH3 6.45654E+26 -11.01 20320 !! USED C3H3+C3H3=C6H6, FROM TABLE 3, MILLER ET AL., JPCA, 107 ,29, 2003,7783-7799
-PLOG/ 3.95E-02 1.29E+69 -1.67E+01 2.79E+04 /!!
-PLOG/ 3.95E-02 7.05E+39 -8.82E+00 7.05E+03 /!!
-PLOG/ 1.00E+00 3.16E+55 -1.26E+01 2.23E+04 / !! 4.27E+41 -8.66E+00 1.24E+04 /!! KUKKADAPU1@LLNL.GOV REFIT 400-2000 K
-PLOG/ 1.00E+01 3.89E+50 -1.10E+01 2.03E+04 / !! 1.42E+38 -7.48E+00 1.18E+04 /!! KUKKADAPU1@LLNL.GOV REFIT 400-2000 K
-
-C3H3+C4H5-3=>A1CH2+H 1.0467E+54 -11.88 28757. !! USED C3H3+C3H3=C6H5+H, FROM TABLE 3, MILLER ET AL., JPCA, 107 ,29, 2003,7783-7799
-PLOG/ 3.95E-02 1.58E+54 -1.19E+01 2.90E+04 /!!
-PLOG/ 3.95E-02 1.38E+34 -6.72E+00 1.38E+04 /!!
-PLOG/ 1.00E+00 1.70E+48 -9.98E+00 3.68E+04 /!!
-PLOG/ 1.00E+01 3.67E+26 -3.88E+00 2.90E+04 /!!
-
-
-C4H6+H=C2H4+C2H3 +1.34000e+34 -5.15000e+00 +3.53200e+04 !! LI JPCA 121 (2017) 7433-7445
-PLOG / +1.00000e-02 +1.35000e+73 -1.55800e+01 +8.00800e+04 /
-PLOG / +1.00000e-02 +1.20000e+25 -3.06000e+00 +1.63900e+04 /
-PLOG / +1.00000e-01 +6.57000e+40 -7.68000e+00 +2.59300e+04 /
-PLOG / +1.00000e-01 +1.04000e+14 +2.40000e-01 +1.38000e+04 /
-PLOG / +1.00000e+00 +1.88000e+40 -7.28000e+00 +2.94200e+04 /
-PLOG / +1.00000e+00 +1.19000e+10 +1.38000e+00 +1.36300e+04 /
-PLOG / +1.00000e+01 +9.18000e+35 -5.82000e+00 +3.13600e+04 /
-PLOG / +1.00000e+01 +1.16000e+08 +1.82000e+00 +1.37200e+04 /
-PLOG / +1.00000e+02 +1.34000e+34 -5.15000e+00 +3.53200e+04 /
-PLOG / +1.00000e+02 +2.83000e+00 +4.12000e+00 +1.25000e+04 /
-!! PLOG / +1.00000e-02 +6.75000E+72 -1.55800e+01 +8.00800e+04 / !! A*0.5
-!! PLOG / +1.00000e-02 +6.00000E+24 -3.06000e+00 +1.63900e+04 / !! A*0.5
-!! PLOG / +1.00000e-01 +3.28500E+40 -7.68000e+00 +2.59300e+04 / !! A*0.5
-!! PLOG / +1.00000e-01 +5.20000E+13 +2.40000e-01 +1.38000e+04 / !! A*0.5
-!! PLOG / +1.00000e+00 +9.40000E+39 -7.28000e+00 +2.94200e+04 / !! A*0.5
-!! PLOG / +1.00000e+00 +5.95000E+09 +1.38000e+00 +1.36300e+04 / !! A*0.5
-!! PLOG / +1.00000e+01 +4.59000E+35 -5.82000e+00 +3.13600e+04 / !! A*0.5
-!! PLOG / +1.00000e+01 +5.80000E+07 +1.82000e+00 +1.37200e+04 / !! A*0.5
-!! PLOG / +1.00000e+02 +6.70000E+33 -5.15000e+00 +3.53200e+04 / !! A*0.5
-!! PLOG / +1.00000e+02 +1.41500E+00 +4.12000e+00 +1.25000e+04 / !! A*0.5
-
-C2H4+C2H3=C4H6-1+H 6.71E-05 4.960 22910 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 6.30E+11 -0.160 24930 /
-PLOG / 1.00E-02 3.36E+00 3.110 13610 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.0%, 0.1%
-PLOG / 1.00E-01 8.16E+31 -6.720 26920 /
-PLOG / 1.00E-01 3.85E+03 2.300 16540 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.5%
-PLOG / 1.00E+00 3.04E+21 -2.940 27000 /
-PLOG / 1.00E+00 6.97E-02 3.720 17160 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1.0%, 2.3%
-PLOG / 1.00E+01 5.59E+26 -4.200 34600 /
-PLOG / 1.00E+01 1.71E-05 4.790 18440 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1.0%, 3.3%
-PLOG / 1.00E+02 -2.14E+02 2.520 22030 / !OK
-PLOG / 1.00E+02 7.39E-11 6.680 19000 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 52.0%, 197.3%
-
-C2H4+C2H3=A-C3H4+CH3 7.24E-05 4.91 20700.0 !! LI JPCA 121 (2017) 7433-7445
- PLOG/1.000E-02 4.80E+07 0.89 13200.0/
- PLOG/1.000E-02 3.88E+09 0.59 22290.0/ ! fit btw. 298 and 2000 K with MAE of 0.3%, 1.1%
- PLOG/1.000E-01 1.28E+32 -6.56 25030.0/
- PLOG/1.000E-01 2.74E+06 1.41 15120.0/ ! fit btw. 298 and 2000 K with MAE of 0.2%, 0.6%
- PLOG/1.000E+00 1.37E+17 -1.59 22700.0/
- PLOG/1.000E+00 3.30E+143 -47.14 40860.0/ ! fit btw. 298 and 2000 K with MAE of 4.7%, 11.5%
- PLOG/1.000E+01 3.21E+30 -5.30 34390.0/
- PLOG/1.000E+01 1.85E-04 4.41 16470.0/ ! fit btw. 298 and 2000 K with MAE of 1.7%, 5.1%
-!! PLOG/1.000E+02 -2.18E+00 3.14 19200.0/
-!! PLOG/1.000E+02 7.54E-11 6.64 16660.0/ ! fit btw. 298 and 2000 K with MAE of 56.8%, 222.1%
-
-C2H4+C2H3=C2H5+C2H2 2.99E+00 3.44 28760.0 !! LI JPCA 121 (2017) 7433-7445
- PLOG/1.000E-02 9.96E+12 -1.10 16600.0/
- PLOG/1.000E-02 4.50E+07 0.85 20100.0/ ! fit btw. 298 and 2000 K with MAE of 0.3%, 0.7%
- PLOG/1.000E-01 1.55E+16 -1.80 20890.0/
- PLOG/1.000E-01 5.52E+28 -4.75 45400.0/ ! fit btw. 298 and 2000 K with MAE of 1.2%, 6.2%
- PLOG/1.000E+00 1.94E+34 -7.03 33130.0/
- PLOG/1.000E+00 1.26E+08 0.78 21820.0/ ! fit btw. 298 and 2000 K with MAE of 0.3%, 0.7%
- PLOG/1.000E+01 9.39E+33 -6.52 39810.0/
- PLOG/1.000E+01 1.80E+01 2.80 23160.0/ ! fit btw. 298 and 2000 K with MAE of 1.3%, 3.9%
- PLOG/1.000E+02 7.56E+03 2.51 31520.0/
- PLOG/1.000E+02 3.38E-03 0.44 14180.0/ ! fit btw. 298 and 2000 K with MAE of 47.2%, 160.5%
-
-P-C3H4+CH3=C4H6-1+H 2.25E+01 2.850 36010 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.21E+01 2.430 27390 /
-PLOG / 1.00E-02 1.40E-05 3.990 19640 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.4%
-PLOG / 1.00E-01 3.97E+03 1.560 24490 /
-PLOG / 1.00E-01 3.28E+05 1.360 32980 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.3%, 0.8%
-PLOG / 1.00E+00 6.12E+31 -6.960 39180 /
-PLOG / 1.00E+00 1.18E+02 2.270 27380 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.8%
-PLOG / 1.00E+01 5.64E+22 -3.660 41350 /
-PLOG / 1.00E+01 3.19E-03 3.650 29250 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.5%, 0.9%
-PLOG / 1.00E+02 1.02E+23 -3.380 48540 /
-PLOG / 1.00E+02 1.61E-06 4.380 31140 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 2.9%, 9.0%
-
-!TODO! REFIT 10; 100 ATM
-C4H6-1+H=A-C3H4+CH3 3.76E+08 1.970 21710 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 8.83E+19 -1.460 28530 /
-PLOG / 1.00E-02 3.30E+18 -1.270 19080 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.9%
-PLOG / 1.00E-01 9.29E+83 -18.560 100500 /
-PLOG / 1.00E-01 1.98E+20 -1.710 21070 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1.8%, 10.4%
-PLOG / 1.00E+00 6.95E+34 -5.980 29920 /
-PLOG / 1.00E+00 4.53E+11 0.840 19180 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.6%, 1.3%
-!K_TOT IS NEG, 275-375K!PLOG / 1.00E+01 -1.26E+22 -5.070 10550 /
-!K_TOT IS NEG, 275-375K!PLOG / 1.00E+01 1.07E+11 1.090 18770 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 14508.5%, 130430.1%
-!K_TOT IS NEG, 275-381K!PLOG / 1.00E+02 -1.53E+14 -3.000 7488 /
-!K_TOT IS NEG, 275-381K!PLOG / 1.00E+02 2.05E+03 3.440 17520 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 41963.4%, 381587.0%
-
-
-C4H6-1+H=C2H5+C2H2 1.97E+11 1.130 24530 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.42E+16 -0.480 25560 /
-PLOG / 1.00E-02 2.54E+19 -1.660 21020 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.5%
-PLOG / 1.00E-01 3.31E+37 -7.290 29090 /
-PLOG / 1.00E-01 1.02E+14 0.130 20710 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.2%
-PLOG / 1.00E+00 4.67E+31 -5.140 29630 /
-PLOG / 1.00E+00 1.22E+10 1.280 20510 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1.0%, 1.9%
-PLOG / 1.00E+01 2.10E+35 -6.010 34650 /
-PLOG / 1.00E+01 4.44E+08 1.720 21310 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.8%, 1.5%
-PLOG / 1.00E+02 3.15E+32 -4.960 37190 /
-PLOG / 1.00E+02 1.90E+06 2.290 21380 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 2.2%, 6.4%
-
-
-C2H4+C2H3=C4H6-2+H 7.39E-02 3.810 27470 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 5.96E+01 2.310 13200 /
-PLOG / 1.00E-02 3.78E+07 0.760 22920 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.4%
-PLOG / 1.00E-01 8.58E+27 -5.750 25320 /
-PLOG / 1.00E-01 8.18E+03 1.810 16490 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.3%
-PLOG / 1.00E+00 3.90E+27 -5.130 30260 /
-PLOG / 1.00E+00 6.13E+03 1.940 19730 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.5%, 1.2%
-PLOG / 1.00E+01 4.41E+29 -5.350 37520 /
-PLOG / 1.00E+01 3.56E-01 3.200 21920 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1.4%, 3.9%
-PLOG / 1.00E+02 -8.60E+03 1.860 26180 / !OK
-PLOG / 1.00E+02 8.72E-08 5.520 23480 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 54.7%, 221.1%
-
-C2H4+C2H3=P-C3H4+CH3 8.55E-01 3.63 27140.0 !! LI JPCA 121 (2017) 7433-7445 , NOT from K. Wang, S. M. Villano, A. M. Dean, Combustion and Flame 173 (2016) 347-369. (QCBS-QB3 PES)
- PLOG/1.000E-02 1.82E+04 1.71 13210.0/
- PLOG/1.000E-02 2.16E+10 0.10 24250.0/ ! fit btw. 298 and 2000 K with MAE of 0.2%, 0.5%
- PLOG/1.000E-01 1.86E+27 -5.32 24440.0/
- PLOG/1.000E-01 5.28E+05 1.41 16330.0/ ! fit btw. 298 and 2000 K with MAE of 0.2%, 0.3%
- PLOG/1.000E+00 7.17E+29 -5.64 30490.0/
- PLOG/1.000E+00 6.00E+05 1.48 19690.0/ ! fit btw. 298 and 2000 K with MAE of 0.4%, 0.9%
- PLOG/1.000E+01 2.94E+31 -5.75 37610.0/
- PLOG/1.000E+01 2.09E+01 2.79 21780.0/ ! fit btw. 298 and 2000 K with MAE of 1.6%, 4.4
-!! PLOG/1.000E+02 -2.58E+05 1.54 26040.0/
-!! PLOG/1.000E+02 1.16E-06 5.32 23240.0/ ! fit btw. 298 and 2000 K with MAE of 55.3%, 228.5%
-
-C4H6-2+H=P-C3H4+CH3 1.19E+12 1.050 18890 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.34E+21 -1.990 15710 /
-PLOG / 1.00E-02 7.91E+19 -1.310 22770 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.3%, 0.9%
-PLOG / 1.00E-01 6.14E+46 -8.490 54240 /
-PLOG / 1.00E-01 4.11E+21 -2.010 17360 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1.4%, 7.3%
-PLOG / 1.00E+00 8.01E+32 -5.330 24310 /
-PLOG / 1.00E+00 7.55E+10 1.190 14820 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.8%, 1.8%
-PLOG / 1.00E+01 5.74E+36 -6.260 29490 /
-PLOG / 1.00E+01 5.32E+09 1.540 15730 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.8%, 1.8%
-PLOG / 1.00E+02 6.32E+33 -5.190 31920 /
-PLOG / 1.00E+02 4.13E+07 2.020 15840 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 2.4%, 7.0%
-
-C4H6-2+H=A-C3H4+CH3 1.51E+06 1.880 36060 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.19E+07 1.160 26690 /
-PLOG / 1.00E-02 6.31E+02 2.130 19740 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.3%
-PLOG / 1.00E-01 1.45E+15 -0.970 37130 /
-PLOG / 1.00E-01 1.06E+10 0.140 24760 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.5%, 1.8%
-PLOG / 1.00E+00 1.15E+31 -6.080 37170 /
-PLOG / 1.00E+00 1.36E+07 1.210 27230 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.7%, 1.7%
-PLOG / 1.00E+01 1.02E+31 -5.610 43100 /
-PLOG / 1.00E+01 1.11E+03 2.450 29400 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.7%, 1.8%
-PLOG / 1.00E+02 3.35E+09 0.950 38590 /
-PLOG / 1.00E+02 1.09E+03 -0.860 22220 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 34.3%, 100.9%
-
-C4H6-2+H=C2H5+C2H2 3.83E+07 1.440 36380 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.02E+06 1.500 27140 /
-PLOG / 1.00E-02 5.41E+01 2.430 20040 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.3%
-PLOG / 1.00E-01 8.29E+07 0.740 24290 /
-PLOG / 1.00E-01 3.33E+11 0.050 34250 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.3%, 1.0%
-PLOG / 1.00E+00 1.34E+36 -7.810 38810 /
-PLOG / 1.00E+00 8.92E+06 1.260 27250 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.8%
-PLOG / 1.00E+01 6.50E+18 -2.030 36740 /
-PLOG / 1.00E+01 1.36E+103 -31.990 49750 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 3.4%, 8.0%
-PLOG / 1.00E+02 4.27E+28 -4.620 48490 /
-PLOG / 1.00E+02 3.44E-02 3.580 30970 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 2.5%, 7.4%
-
-
-C4H6+H=C4H612+H +4.10000e+13 +5.42000e-01 +2.08940e+04 !! LI JPCA 121 (2017) 7433-7445
-PLOG / +1.00000e-02 +8.10000e+33 -6.16000e+00 +2.38500e+04 /
-PLOG / +1.00000e-02 +2.65000e+14 +1.20000e-01 +1.70200e+04 /
-PLOG / +1.00000e-01 +1.95000e+35 -6.20000e+00 +2.71900e+04 /
-PLOG / +1.00000e-01 +6.37000e+13 +3.30000e-01 +1.79800e+04 /
-PLOG / +1.00000e+00 +3.23000e+34 -5.68000e+00 +3.01300e+04 /
-PLOG / +1.00000e+00 +6.98000e+09 +1.48000e+00 +1.77600e+04 /
-PLOG / +1.00000e+01 +4.10000e+13 +5.42000e-01 +2.08940e+04 /
-PLOG / 1.00e+02 7.87e+21 -1.670 30680 /
-PLOG / 1.00e+02 4.56e+12 -0.010 19300 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 8.7%, 21.5%
-C4H6+H=C4H6-2+H 4.0630e+22 -2.40 3.5730e+04 !! LI JPCA 121 (2017) 7433-7445
-PLOG / +1.00000e-02 +2.00000e+42 -9.77000e+00 +2.81100e+04 /
-PLOG / +1.00000e-02 +4.28000e+09 +9.20000e-01 +1.71400e+04 /
-PLOG / +1.00000e-01 +2.71000e+35 -7.03000e+00 +2.88200e+04 /
-PLOG / +1.00000e-01 +8.43000e+11 +3.10000e-01 +1.98800e+04 /
-PLOG / +1.00000e+00 +1.95000e+33 -5.97000e+00 +3.18900e+04 /
-PLOG / +1.00000e+00 +1.81000e+10 +8.50000e-01 +2.16400e+04 /
-PLOG / +1.00000e+01 +7.64000e+33 -5.84000e+00 +3.70000e+04 /
-PLOG / +1.00000e+01 +2.39000e+06 +1.97000e+00 +2.27200e+04 /
-!PLOG / +1.00000e+02 -1.16000e+11 +1.69000e+00 +4.20200e+04 /
-!PLOG / +1.00000e+02 +3.63000e-06 +6.08000e+00 +2.34300e+04 /
-PLOG / +1.00000e+02 4.0630e+22 -2.40 3.5730e+04 / !FIT BTW. 500 AND 2000 K WITH MAE OF 30.0%
-C4H6+H=C4H6-1+H +9.82000e+08 +1.82000e+00 +3.14400e+04
-PLOG / +1.00000e-02 +1.92000e+14 -1.40000e-01 +2.54100e+04 /
-PLOG / +1.00000e-02 +3.01000e+16 -1.05000e+00 +2.09500e+04 /
-PLOG / +1.00000e-01 +3.13000e+38 -7.79000e+00 +3.14100e+04 /
-PLOG / +1.00000e-01 +4.36000e+13 +0.00000e+00 +2.24300e+04 /
-PLOG / +1.00000e+00 +2.46000e+34 -6.07000e+00 +3.41700e+04 /
-PLOG / +1.00000e+00 +9.85000e+08 +1.40000e+00 +2.32000e+04 /
-PLOG / +1.00000e+01 +1.03000e+38 -6.83000e+00 +4.12700e+04 /
-PLOG / +1.00000e+01 +1.63000e+05 +2.52000e+00 +2.44400e+04 /
-PLOG / +1.00000e+02 +9.82000e+08 +1.82000e+00 +3.14400e+04 /
-PLOG / +1.00000e+02 +5.52000e+02 +3.10000e-01 +1.63700e+04 /
-C4H6+H=C2H5+C2H2 +3.40000e+11 +9.70000e-01 +3.09700e+04
-PLOG / +1.00000e-02 +8.75000e+23 -3.41000e+00 +2.18800e+04 /
-PLOG / +1.00000e-02 +1.37000e+19 -1.58000e+00 +2.73200e+04 /
-PLOG / +1.00000e-01 +2.77000e+25 -3.64000e+00 +2.50700e+04 /
-PLOG / +1.00000e-01 +9.24000e+40 -7.36000e+00 +5.39700e+04 /
-PLOG / +1.00000e+00 +7.47000e+26 -3.85000e+00 +2.92600e+04 /
-PLOG / +1.00000e+00 +5.40000e+17 -4.02000e+00 +1.60300e+04 /
-PLOG / +1.00000e+01 +5.66000e+39 -7.44000e+00 +4.04200e+04 /
-PLOG / +1.00000e+01 +3.80000e+07 +1.73000e+00 +2.39400e+04 /
-PLOG / +1.00000e+02 +3.40000e+11 +9.70000e-01 +3.09700e+04 /
-PLOG / +1.00000e+02 +9.49000e+04 -5.00000e-01 +1.56300e+04 /
-C4H6-2+H=C4H6-1+H 1.32E+05 2.230 36980 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.91E+05 1.760 28070 /
-PLOG / 1.00E-02 2.60E-03 3.810 20150 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.4%, 0.9%
-PLOG / 1.00E-01 1.25E+04 1.970 24530 /
-PLOG / 1.00E-01 2.93E+11 0.120 36190 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.7%
-PLOG / 1.00E+00 3.88E+35 -7.560 40710 /
-PLOG / 1.00E+00 3.11E+05 1.760 28240 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.7%, 2.5%
-PLOG / 1.00E+01 8.03E+25 -4.080 42140 /
-PLOG / 1.00E+01 3.39E+00 3.250 29900 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+02 1.73E+27 -4.130 49750 /
-PLOG / 1.00E+02 3.16E-03 3.910 31910 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 3.0%, 9.4%
-
-C4H6=C2H2+C2H4 +8.91251e+51 -1.09100e+01 +1.08700e+05 !! ref. JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER
-PLOG / +3.94737e-02 +1.41254e+64 -1.45500e+01 +1.14500e+05 /
-PLOG / +7.89474e-02 +3.71535e+60 -1.34700e+01 +1.13000e+05 /
-PLOG / +1.57895e-01 +3.01995e+56 -1.22400e+01 +1.11100e+05 /
-PLOG / +3.15789e-01 +8.91251e+51 -1.09100e+01 +1.08700e+05 /
-C4H6=C4H6-2 +2.04174e+67 -1.54800e+01 +1.08500e+05 !! ref. JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER
-PLOG / +3.94737e-02 +2.34423e+73 -1.74900e+01 +1.08500e+05 /
-PLOG / +7.89474e-02 +4.57088e+71 -1.69100e+01 +1.08700e+05 /
-PLOG / +1.57895e-01 +9.54993e+69 -1.63300e+01 +1.09000e+05 /
-PLOG / +3.15789e-01 +2.04174e+67 -1.54800e+01 +1.08500e+05 /
-C4H6=>C2H2+C2H3+H +1.47911e+70 -1.60800e+01 +1.41800e+05 !! ref. JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER
-PLOG / +3.94737e-02 +5.88844e+72 -1.73300e+01 +1.39100e+05 /
-PLOG / +7.89474e-02 +4.36516e+72 -1.71100e+01 +1.40400e+05 /
-PLOG / +1.57895e-01 +6.16595e+71 -1.67000e+01 +1.41400e+05 /
-PLOG / +3.15789e-01 +1.47911e+70 -1.60800e+01 +1.41800e+05 /
-C4H6=>C4H4+H+H +1.41254e+67 -1.48700e+01 +1.32300e+05 !! ref. JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER
-PLOG / +3.94737e-02 +4.46684e+73 -1.71100e+01 +1.32500e+05 /
-PLOG / +7.89474e-02 +1.54882e+72 -1.65500e+01 +1.33000e+05 /
-PLOG / +1.57895e-01 +1.09648e+70 -1.58100e+01 +1.33000e+05 /
-PLOG / +3.15789e-01 +1.41254e+67 -1.48700e+01 +1.32300e+05 /
-!! C3H3+CH3=C4H6-2 +8.72000e+06 +1.62000e+00 +9.65500e+03
-!! PLOG / +3.94700e-02 +1.10000e+47 -1.06600e+01 +1.50200e+04 /
-!! PLOG / +7.89500e-02 +7.04000e+44 -9.94000e+00 +1.49900e+04 /
-!! PLOG / +1.57900e-01 +7.20000e+42 -9.28000e+00 +1.50800e+04 /
-!! PLOG / +3.15800e-01 +1.46000e+40 -8.42000e+00 +1.48800e+04 /
-!! PLOG / +1.00000e+00 +8.26000e+34 -6.78000e+00 +1.42800e+04 /
-!! PLOG / +3.16200e+00 +1.99000e+29 -5.05000e+00 +1.36600e+04 /
-!! PLOG / +1.00000e+01 +1.15000e+23 -3.15000e+00 +1.29100e+04 /
-!! PLOG / +3.16200e+01 +3.72000e+15 -9.20000e-01 +1.16100e+04 /
-!! PLOG / +1.00000e+02 +8.72000e+06 +1.62000e+00 +9.65500e+03 /
-C3H3+CH3=C4H6-2 4.36E+06 1.62 9655.0 !! from LLNL model, KUKKADAPU1@LLNL.GOV, GK CONTACTED GOLDMSITH FOR THESE RATES
-PLOG/3.947E-02 5.500E+46 -10.66 15020.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/7.895E-02 3.520E+44 -9.94 14990.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/1.579E-01 3.600E+42 -9.28 15080.0/ !! FIT BTW. 500 AND 2200 K
-PLOG/3.158E-01 7.300E+39 -8.42 14880.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/1.000E+00 4.130E+34 -6.78 14280.0/ !! FIT BTW. 500 AND 2200 K
-PLOG/3.162E+00 9.950E+28 -5.05 13660.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/1.000E+01 5.750E+22 -3.15 12910.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/3.162E+01 1.860E+15 -0.92 11610.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/1.000E+02 4.360E+06 1.62 9655.0/ !! FIT BTW. 400 AND 2200 K
-C2H2+C2H=C4H2+H 1.235E+12 0.500 -391.00
-!! A*0.5, JOP Pedersen, BJ Opansky, SR Leone, JPC 97:6822 (1993).
-!! This is a fit from Pedersen et al. that considers the data of
-!! Stephens et al., Shin and Michael, and Koshi et al.
-!! C2H2+C2H=C4H2+H 7.828e+13 0.000 0.00 !! baulch 2005
- !! Pers. communication with SJK (05/22):
- !! The C4H2+H channel is 28 kcal/mol exothermic and should perhaps be the sole product.
- !! It should not be n-C4H5 as assumed in G. Blanquart et al. / C&F 156 (2009) 588-607.
-C4H6=H2C2+C2H4 2.07E+40 -7.19 120600.0
- PLOG/1.000E-02 1.62E+78 -18.99 122500.0/ ! fit btw. 800 and 2300 K with MAE of 4.8%, 10.2%
- PLOG/1.000E-01 6.49E+74 -17.70 125400.0/ ! fit btw. 800 and 2300 K with MAE of 6.4%, 12.8%
- PLOG/1.000E+00 9.34E+67 -15.45 126600.0/ ! fit btw. 800 and 2300 K with MAE of 8.1%, 15.5%
- PLOG/1.000E+01 9.99E+56 -12.09 125500.0/ ! fit btw. 800 and 2300 K with MAE of 9.8%, 18.9%
- PLOG/1.000E+02 2.07E+40 -7.19 120600.0/ ! fit btw. 800 and 2300 K with MAE of 12.1%, 25.3%
-
-
-C4H6=C2H3+C2H3 +1.34896e+72 -1.65500e+01 +1.43400e+05 !! ref. JAMES P. A. LOCKHART, C. FRANKLIN GOLDSMITH, JOHN B. RANDAZZO1 AND ROBERT S. TRANTER
-PLOG / +3.94737e-02 +2.34423e+74 -1.76900e+01 +1.40800e+05 /
-PLOG / +7.89474e-02 +2.29087e+74 -1.75100e+01 +1.42100e+05 /
-PLOG / +1.57895e-01 +4.36516e+73 -1.71300e+01 +1.42900e+05 /
-PLOG / +3.15789e-01 +1.34896e+72 -1.65500e+01 +1.43400e+05 /
-C2H3+C2H3=I-C4H5+H +1.2000e+22 -2.4400e+00 +1.3654e+04 !! ref. WANG COMBUST FLAME 110 (1997) 173-221
-PLOG / +2.6300e-02 +1.5000e+30 -4.9500e+00 +1.2958e+04 /
-PLOG / +1.2000e-01 +7.2000e+28 -4.4900e+00 +1.4273e+04 /
-PLOG / +1.0000e+00 +1.2000e+22 -2.4400e+00 +1.3654e+04 /
-C2H3+C2H3=N-C4H5+H +2.4000e+20 -2.0400e+00 +1.5361e+04 !! ref. WANG COMBUST FLAME 110 (1997) 173-221
-PLOG / +2.6300e-02 +1.1000e+24 -3.2800e+00 +1.2395e+04 /
-PLOG / +1.2000e-01 +4.6000e+24 -3.3800e+00 +1.4650e+04 /
-PLOG / +1.0000e+00 +2.4000e+20 -2.0400e+00 +1.5361e+04 /
-
-C2H3+C2H3=C2H2+C2H4 1.4500e+13 +0.0000e+00 +0.0000e+00 !! ref. A. FAHR ET AL. J. PHYS. CHEM. 95(1991) 3218-3224
-!! A FACTOR MULTIPLIED BY FACTOR OF 4,
-!! IN THE PAPER LOCKHART ET AL,THE AUTHORS STATE THEIR CALCULATED RATE FOR THIS CHANNEL IS LOWER THAN THE EXPERIMENTAL VALUES
-!! BY ABOUT A FACTOR OF 5, THE EXPERIMENTAL RATES COVER PRESSURES OF 30-240 TORR ONLY,
-!! SO GK DECIDED TO USE COMPUTED RATES WHICH COVER PRESSURES OF 30 TORR- A100 ATM & INCREASED THE A FACTOR BY 4 TO
-!! MATCH WITH THE EXPERIMENTALLY DETERMINED RATE
-C3H3+CH3=C4H6 7.16E-02 3.91 3040.0 !! KUKKADAPU1@LLNL.GOV, GK_CONTACTED GOLDMSITH FOR THESE RATES
-!! PLOG/3.947E-02 2.70E+30 -5.7 5710.0/ !!! FIT BTW. 400 AND 2200 K WITH MAE OF 112.1%, 857.10%
-!! PLOG/7.895E-02 6.75E+25 -4.31 4226.0/ !!! FIT BTW. 400 AND 2200 K WITH MAE OF 162.8%, 1559.60%
-!! PLOG/1.579E-01 1.37E+48 -10.57 19460.0/ !!! FIT BTW. 500 AND 2200 K WITH MAE OF 39.2%, 196.20%
-!! PLOG/1.000E+00 1.49E+30 -5.24 13370.0/ !!! FIT BTW. 500 AND 2200 K WITH MAE OF 36.8%, 125.00%
-!! PLOG/1.000E+01 3.55E+14 -0.62 8671.0/ !!! FIT BTW. 400 AND 2200 K WITH MAE OF 33.1%, 84.30%
-!! PLOG/1.000E+02 7.15E-02 3.91 3040.0/ !!! FIT BTW. 400 AND 2200 K WITH MAE OF 37.9%, 96.00%
-PLOG/3.947E-02 9.000E+29 -5.7 5710.0/ !! partially reverted GK adjustment, A/3 FIT BTW. 400 AND 2200 K WITH MAE OF 112.1%, 857.10%
-PLOG/7.895E-02 2.251E+25 -4.31 4226.0/ !! partially reverted GK adjustment, A/3 FIT BTW. 400 AND 2200 K WITH MAE OF 162.8%, 1559.60%
-PLOG/1.579E-01 4.567E+47 -10.57 19460.0/ !! partially reverted GK adjustment, A/3 FIT BTW. 500 AND 2200 K WITH MAE OF 39.2%, 196.20%
-PLOG/1.000E+00 4.967E+29 -5.24 13370.0/ !! partially reverted GK adjustment, A/3 FIT BTW. 500 AND 2200 K WITH MAE OF 36.8%, 125.00%
-PLOG/1.000E+01 1.183E+14 -0.62 8671.0/ !! partially reverted GK adjustment, A/3 FIT BTW. 400 AND 2200 K WITH MAE OF 33.1%, 84.30%
-PLOG/1.000E+02 2.384E-02 3.91 3040.0/ !! partially reverted GK adjustment, A/3 FIT BTW. 400 AND 2200 K WITH MAE OF 37.9%, 96.00%
-C3H6+C2H3=C4H6+CH3 7.230e+11 0.000 5000.00 !! not in NUIG
-C3H6+C2H3=S-C3H5+C2H4 9.4000e+01 +3.1300e+00 +8.3000e+03 !! ref. RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012)
-C3H6+C2H3=T-C3H5+C2H4 2.9000e+02 +3.0300e+00 +6.2000e+03 !! ref. RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012)
-C3H6+C2H3=A-C3H5+C2H4 5.4000e+01 +3.3400e+00 +3.0000e+03 !! ref. RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012)
-C3H8+C2H3=N-C3H7+C2H4 8.4000e+02 +3.0500e+00 +6.0000e+03 !! ref. RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012)
-C3H8+C2H3=I-C3H7+C2H4 1.0200e+03 +2.9200e+00 +4.2000e+03 !! ref. RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012)
-P-C3H4+C2H3=C3H3+C2H4 4.8000e+02 +3.0900e+00 +3.6000e+03 !! ref. RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012)
-
-C4H6=C4H4+H2 1.86E+29 -4.07 108200.0
- PLOG/1.000E-02 8.83E+74 -18.32 125800.0/ ! fit btw. 800 and 2300 K with MAE of 4.2%, 9.3%
- PLOG/1.000E-01 3.46E+69 -16.33 126000.0/ ! fit btw. 800 and 2300 K with MAE of 6.3%, 12.9%
- PLOG/1.000E+00 1.46E+60 -13.27 123700.0/ ! fit btw. 800 and 2300 K with MAE of 8.5%, 16.2%
- PLOG/1.000E+01 2.34E+45 -8.79 117100.0/ ! fit btw. 800 and 2300 K with MAE of 9.9%, 20.5%
- PLOG/1.000E+02 1.86E+29 -4.07 108200.0/ ! fit btw. 800 and 2300 K with MAE of 7.8%, 18.9%
-C4H6+H=P-C3H4+CH3 1.09E+08 1.95 26670 !! LI JPCA 121 -2017 7433-7445
-PLOG / 1.00E-02 4.780E+38 -8.34 26300 / !!
-PLOG / 1.00E-02 6.300E+11 0.4 16890 / ! !! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.30%
-PLOG / 1.00E-01 1.340E+69 -14.88 85360 / !!
-PLOG / 1.00E-01 2.830E+19 -1.8 21640 / !! FIT BTW. 298 AND 2000 K WITH MAE OF 1.8%, 10.40%
-PLOG / 1.00E+00 3.420E+35 -6.48 32000 / !!
-PLOG / 1.00E+00 1.100E+12 0.45 21410 / !! FIT BTW. 298 AND 2000 K WITH MAE OF 0.4%, 0.90%
-PLOG / 1.00E+01 5.200E+35 -6.24 36960 / !!
-PLOG / 1.00E+01 1.020E+08 1.6 22410 / !! FIT BTW. 298 AND 2000 K WITH MAE OF 1.2%, 3.50%
-
-
-C4H6+H=A-C3H4+CH3 8.7800e+03 3.260 27130.00 !! ref. LI JPCA 121 -2017 7433-7445
-PLOG / +1.00000e-02 +6.56000e+22 -2.98000e+00 +2.03700e+04 /
-PLOG / +1.00000e-02 +3.73000e+22 -2.49000e+00 +3.01300e+04 /
-PLOG / +1.00000e-01 +7.30000e+76 -1.69700e+01 +9.16500e+04 /
-PLOG / +1.00000e-01 +1.65000e+25 -3.50000e+00 +2.40600e+04 /
-PLOG / +1.00000e+00 +1.87000e+29 -4.50000e+00 +2.96400e+04 /
-PLOG / +1.00000e+00 +1.1700e+127 -4.01000e+01 +4.21400e+04 /
-PLOG / +1.00000e+01 +1.32000e+41 -7.75000e+00 +4.08700e+04 /
-PLOG / +1.00000e+01 +3.39000e+05 +2.32000e+00 +2.20800e+04 /
-!!PLOG / +1.00000e+02 -1.48000e+10 +8.80000e-01 +2.51400e+04 /
-!!PLOG / +1.00000e+02 +5.78000e-02 +4.68000e+00 +2.23300e+04 /
-PLOG / +1.00000e+02 8.780e+03 3.26 2.713e+04 / !FIT BTW. 500 AND 3000 K WITH MAE OF 10%
-
-C4H6+H=N-C4H5+H2 4.20E+05 2.690 13968 !! METHOD1 LI JPCA 121 (2017) 7433-7445
-DUPLICATE
-C4H6+H=N-C4H5+H2 7.95E+04 2.870 13203 !! METHOD1 LI JPCA 121 (2017) 7433-7445
-DUPLICATE
-C4H6+H=I-C4H5+H2 9.92E+06 2.320 11566 !! METHOD1 LI JPCA 121 (2017) 7433-7445
-C4H6+O=N-C4H5+OH +4.80E+11 +7.0000e-01 +8.9591e+03 !! A*2, ANALOGY TO PROPENE
-C4H6+O=I-C4H5+OH +2.88E+05 +2.6100e+00 +3.0290e+03 !! A*2, ESTIAME, ZHOU COMBUST.FLAME 197 (2018) 423-438
-C4H6+OH=N-C4H5+H2O +5.82851806E+04 +2.53024498E+00 +2.42189189E+03 !! ref. Bai J, Cavallotti C, Zhou C W. Combustion and Flame, 2020, 221: 228-240.
-DUP
-C4H6+OH=N-C4H5+H2O +1.91915437E+03 +2.92921243E+00 +2.50984927E+03 !! ref. Bai J, Cavallotti C, Zhou C W. Combustion and Flame, 2020, 221: 228-240.
-DUP
-C4H6+OH=I-C4H5+H2O +7.33209433E+04 +2.54879919E+00 +1.72000717E+03 !! ref. Bai J, Cavallotti C, Zhou C W. Combustion and Flame, 2020, 221: 228-240.
-
-C4H6+OH=A-C3H5+CH2O +2.7600e+13 -5.0000e-01 +1.14551e+04 !! analogy with C2H4+OH=CH3+CH2O (neglecting other channels of C2H4+OH)
-PLOG / +1.0000e-02 +5.3500e+00 +2.9200e+00 -1.7327e+03 /
-PLOG / +2.5000e-02 +3.1900e+01 +2.7100e+00 -1.1723e+03 /
-PLOG / +1.0000e-01 +5.5500e+02 +2.3600e+00 -1.8080e+02 /
-PLOG / +1.0000e+00 +1.7800e+05 +1.6800e+00 +2.0605e+03 /
-PLOG / +1.0000e+01 +2.3700e+09 +5.6000e-01 +6.0067e+03 /
-PLOG / +1.0000e+02 +2.7600e+13 -5.0000e-01 +1.14551e+04 /
-
-
-C4H6+CH3=N-C4H5+CH4 +3.77E+03 +2.8630e+00 +1.3853e+04 !!
-C4H6+CH3=I-C4H5+CH4 +3.46E+04 +2.5470e+00 +1.1858e+04 !!
-C4H6+C2H3=N-C4H5+C2H4 +3.4370e-04 +4.7320e+00 +6.5790e+00 !! ref. BURAS ET AL. JPCA, 2015, 119, 7325-7338
-C4H6+C2H3=I-C4H5+C2H4 +6.2100e-04 +4.8140e+00 +4.9020e+00 !! ref. BURAS ET AL. JPCA, 2015, 119, 7325-7338
-
-N-C4H5+H=I-C4H5+H 3.100e+26 -3.350 17423.52 !! same as NUIG, ref. Wang & Frenklach 1997
-N-C4H5+H=C4H4+H2 1.500e+13 0.000 0.00 !! same as NUIG, ref. Wang & Frenklach 1997
-N-C4H5+H=C4H6 3.000E+13 0.000 0.00 !! estimate
-C3H2+T-CH2=I-C4H3+H 3.0E+13 0.0 0.0 !! JAM RATES
-C3H2+C3H3=O-C6H4+H 1.0E+13 0.0 0.0 !! JAM RATES
-C3H2+N-C4H5=>A1CH2 2.0E+12 0.0 0.0 !! JAM&SJK RATES
-A-C3H4+T-CH2=C4H5-2+H 2.0E+13 0.0 4000. ! JAM&SJK RATES
-A-C3H4+T-CH2=I-C4H5+H 2.0E+13 0.0 4000. ! JAM&SJK RATES
-P-C3H4+T-CH2=C4H5-2+H 2.0E+13 0.0 4000. ! JAM&SJK RATES
-P-C3H4+T-CH2=I-C4H5+H 2.0E+13 0.0 4000. ! JAM&SJK RATES
-C3H3+CH3=C4H5-2+H 2.8E+11 0.0 4000. ! JAM&SJK RATES, reduced by RL as the reverse rate coefficient exceeded the collision limit
-N-C4H5+OH=C4H4+H2O 2.000e+12 0.000 0.00 !! same as NUIG, ref. unclear
-N-C4H5+HCO=C4H6+CO 5.000e+12 0.000 0.00 !! same as NUIG, ref. unclear
-C4H6+HO2=N-C4H5+H2O2 +7.6400e+03 +3.0590e+00 +2.07986e+04 !! A*4, ANALOGY TO PROPENE FROM AB INITIO CALCULATION CARRIED OUT BY JORGE MENDES. UNPUBLISHED
-C4H6+HO2=I-C4H5+H2O2 3.0040e-03 4.520 14710.00 !! estimate
-C4H6+O2=N-C4H5+HO2 +4.0000e+13 +0.0000e+00 +6.2270e+04 !! ANALOGY FROM PROPENE
-C4H6+O2=I-C4H5+HO2 2.0000e+13 0.000 49800.00
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!! Low temperature chemistry C4H6 START !!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-C4H71X3+O2=C4H71-3O2 +9.1400e+02 +2.1790e+00 -2.2000e+03 !! YOU, XIAOQING, ET AL. J. Phys. Chem. A 2016, 120, 30, 5969-5978
-!! C4H71X3+O2=C4H72-1O2 +4.5700e+02 +2.1790e+00 -2.2000e+03 !! YOU, XIAOQING, ET AL. J. Phys. Chem. A 2016, 120, 30, 5969-5978
-!! C4H71X4+O2=C4H71-4O2 +6.8650e+16 -1.6270e+00 +1.9870e+02
-C4H61-3OOH4=C4H6+HO2 +1.9200e+12 +7.9000e-02 +2.0700e+04 !! YOU, XIAOQING, ET AL. J. Phys. Chem. A 2016, 120, 30, 5969-5978
-C4H6+HO2=C4H61OOH3-4 +4.1800e+01 +3.2100e+00 +9.2000e+03 !! VILLANO ET AL. JPCA, 2013, 117, 6458-6473.
-C4H71-3O2=C4H6+HO2 +4.1100e+08 +9.8600e-01 +2.6400e+04 !! YOU, XIAOQING, ET AL. J. Phys. Chem. A 2016, 120, 30, 5969-5978
-C4H61OOH3-4=C2H3CHOCH2+OH +1.4400e+16 -1.1780e+00 +1.0500e+04 !! YOU, XIAOQING, ET AL. J. Phys. Chem. A 2016, 120, 30, 5969-5978
-C4H71-3O2=C4H61OOH3-4 +5.1700e-05 +4.5650e+00 +2.5400e+04 !! YOU, XIAOQING, ET AL. J. Phys. Chem. A 2016, 120, 30, 5969-5978
-!!
-!! QOOH+O2 from NUIG model
-!!
-C4H61OOH3-4+O2=C4H61-OOH3-OO4 +3.4310e+16 -1.6270e+00 +1.9870e+02
-C4H61-OOH3-OO4=C2H3COCH2Q+OH +2.7600e+08 +1.2000e+00 +2.5700e+04 !! SHARMA ET AL. JPCA, 2010, 114, 5689-5701.
-C2H3COCH2Q=>CH2O+C2H3CO+OH +1.5000e+16 +0.0000e+00 +4.3000e+04
-C4H61-OOH3-OO4=C4H61-2OOH34 +1.6400e+07 +1.3000e+00 +2.5300e+04 !! S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701 !! 15P EA+3.8 KCAL/MOL
-C4H61-2OOH34+O2=C4H61-OOH34-OO2 +4.3900e+11 +3.2500e-01 -4.1730e+02 !! A. MIYOSHI. INT. J. CHEM. KIN. 2012, 44, 1, 59-74
-C4H61-OOH34-OO2=C4H412-OOH34+HO2 +2.4400e+13 -2.5300e-01 +3.2590e+04 !! H. SUN, ET AL., J. PHYS. CHEM. A., 2007, 111, 4974.
-C4H61-OOH34-OO2=C3H3CHO-OOH23+OH +1.0980e+04 +2.4000e+00 +1.9900e+04 !! S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
-C4H412-OOH34=>2OH+CH2O+CH2CCO +1.0500e+16 +0.0000e+00 +4.2600e+04
-C3H3CHO-OOH23=>2OH+CH2CO+CHOCHO +1.0500e+16 +0.0000e+00 +4.2600e+04
-C4H61-2OOH34+O2=C4H4O-OOH24+OH +2.7600e+08 +1.2000e+00 +2.5700e+04 !! SHARMA ET AL. JPCA, 2010, 114, 5689-5701.
-C4H4O-OOH24=>CH2CO+CH2O+CO+2OH +1.0500e+16 +0.0000e+00 +4.2600e+04
-!! The product changed to a different O2QOOH. The pathway has no impact on the considered
-!! ignition delay times, and it reduces the number of species in the model.
-!! =>good enough for the intended applicability temperature and
-C4H61-3OOH4+O2=CVC(COOJ)COOH +4.5700e+02 +2.1790e+00 -2.2000e+03 !! YOU, XIAOQING, ET AL. J. Phys. Chem. A 2016, 120, 30, 5969-5978
-!!C4H61OOH4-3O2=C4H61KET43+OH +2.4400e+07 +1.6000e+00 +2.7900e+04 !! S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
-!!C4H61KET43=>C4H61KET43O+OH +1.0500e+16 +0.0000e+00 +4.1800e+04
-!!C4H61KET43O=>C2H3+CHOCHO +2.9000e+12 +3.8000e-01 +1.1080e+04
-!!
-!! QOOH=PRODUCTS from NUIG model
-!!
-C4H61-3OOH4=C2H3CHOCH2+OH +1.7100e+16 -1.2180e+00 +2.7900e+04 !! YOU, XIAOQING, ET AL. J. Phys. Chem. A 2016, 120, 30, 5969-5978
-
-C2H3CHOCH2+H=>C2H3+CH2CO+H2 +5.0000e+12 +0.0000e+00 +0.0000e+00
-C2H3CHOCH2+O=>C2H3+CH2CO+OH +5.0000e+12 +0.0000e+00 +0.0000e+00
-C2H3CHOCH2+OH=>C2H3+CH2CO+H2O +5.0000e+12 +0.0000e+00 +0.0000e+00
-C2H3CHOCH2+HO2=>C2H3+CH2CO+H2O2 +1.0000e+13 +0.0000e+00 +1.5000e+04
-C2H3CHOCH2+CH3=>C2H3+CH2CO+CH4 +2.0000e+11 +0.0000e+00 +1.0000e+04
-C2H3CHOCH2+CH3O2=>C2H3+CH2CO+CH3O2H +1.0000e+13 +0.0000e+00 +1.9000e+04
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!! Low temperature chemistry C4H6 END !!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-N-C4H5+O=A-C3H5+CO 1.030e+13 0.210 -427.82 !! analogy with C2H3+O=CH2CHO
-!!! N-C4H5+O2=C4H4+HO2 +1.0600e+17 -1.4500e+00 +1.2230e+04 !! ANALOGY TO C2H3+O2, GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-!!! PLOG / +1.0000e-02 +1.0800e+07 +1.2800e+00 +3.3220e+03 /
-!!! PLOG / +1.0000e-02 +4.7600e+01 +2.7500e+00 -7.9640e+02 /
-!!! PLOG / +1.0000e-01 +7.7500e+06 +1.3300e+00 +3.2160e+03 /
-!!! PLOG / +1.0000e-01 +5.1600e+01 +2.7300e+00 -7.6830e+02 /
-!!! PLOG / +3.1600e-01 +1.2100e+07 +1.2700e+00 +3.3110e+03 /
-!!! PLOG / +3.1600e-01 +5.5500e+01 +2.7300e+00 -6.5850e+02 /
-!!! PLOG / +1.0000e+00 +2.1500e+07 +1.1900e+00 +3.3670e+03 /
-!!! PLOG / +1.0000e+00 +4.6000e+01 +2.7600e+00 -4.9280e+02 /
-!!! PLOG / +3.1600e+00 +1.1300e+08 +1.0000e+00 +3.6950e+03 /
-!!! PLOG / +3.1600e+00 +3.7500e+00 +3.0700e+00 -6.0100e+02 /
-!!! PLOG / +1.0000e+01 +1.3100e+11 +1.2000e-01 +5.8720e+03 /
-!!! PLOG / +1.0000e+01 +5.4800e+00 +3.0700e+00 +8.5700e+01 /
-!!! PLOG / +3.1600e+01 +1.1900e+09 +8.2000e-01 +5.6170e+03 /
-!!! PLOG / +3.1600e+01 +4.4700e+08 +0.0000e+00 +9.5500e+02 /
-!!! PLOG / +1.0000e+02 +1.0600e+17 -1.4500e+00 +1.2230e+04 /
-!!! PLOG / +1.0000e+02 +2.0200e+01 +2.9400e+00 +1.8470e+03 /
-N-C4H5+O2=NC4H5O2 +3.4100e+39 -8.0400e+00 +1.4360e+04 !! ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +1.5500e+24 -5.4500e+00 +9.6620e+03 /
-PLOG / +1.0000e-02 +1.7800e-09 +4.1500e+00 -4.7070e+03 /
-PLOG / +1.0000e-01 +3.4800e+56 -1.5010e+01 +1.9160e+04 /
-PLOG / +1.0000e-01 +2.3600e+22 -4.5200e+00 +2.8390e+03 /
-PLOG / +3.1600e-01 +1.2500e+64 -1.6970e+01 +2.1290e+04 /
-PLOG / +3.1600e-01 +2.0000e+26 -5.4300e+00 +2.7250e+03 /
-PLOG / +1.0000e+00 +3.3400e+61 -1.5790e+01 +2.0150e+04 /
-PLOG / +1.0000e+00 +6.1300e+28 -5.8900e+00 +3.1540e+03 /
-PLOG / +3.1600e+00 +7.3400e+53 -1.3110e+01 +1.7300e+04 /
-PLOG / +3.1600e+00 +2.1400e+29 -5.8000e+00 +3.5200e+03 /
-PLOG / +1.0000e+01 +4.1600e+48 -1.1210e+01 +1.6000e+04 /
-PLOG / +1.0000e+01 +3.4800e+28 -5.3700e+00 +3.6360e+03 /
-PLOG / +3.1600e+01 +2.3300e+43 -9.3800e+00 +1.4810e+04 /
-PLOG / +3.1600e+01 +3.3200e+27 -4.9500e+00 +3.6100e+03 /
-PLOG / +1.0000e+02 +3.4100e+39 -8.0400e+00 +1.4360e+04 /
-PLOG / +1.0000e+02 +1.0300e+27 -4.7200e+00 +3.6800e+03 /
-N-C4H5+O2=CH2CHCHCHO+O +9.2800e+25 -3.8000e+00 +1.3910e+04 !! ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +7.1600e+20 -2.6700e+00 +6.7420e+03 /
-PLOG / +1.0000e-02 +1.2400e+10 +6.2000e-01 -2.7760e+02 /
-PLOG / +1.0000e-01 +7.0200e+20 -2.6700e+00 +6.7130e+03 /
-PLOG / +1.0000e-01 +1.2900e+10 +6.2000e-01 -2.4770e+02 /
-PLOG / +3.1600e-01 +8.9700e+20 -2.7000e+00 +6.7240e+03 /
-PLOG / +3.1600e-01 +1.5100e+10 +6.0000e-01 -1.6250e+02 /
-PLOG / +1.0000e+00 +6.4500e+20 -2.6500e+00 +6.4890e+03 /
-PLOG / +1.0000e+00 +1.8400e+10 +5.8000e-01 +3.8400e+01 /
-PLOG / +3.1600e+00 +4.0900e+20 -2.5300e+00 +6.4060e+03 /
-PLOG / +3.1600e+00 +8.8600e+09 +6.7000e-01 +2.4800e+02 /
-PLOG / +1.0000e+01 +1.6000e+23 -3.2200e+00 +8.6970e+03 /
-PLOG / +1.0000e+01 +6.6700e+09 +7.2000e-01 +7.7810e+02 /
-PLOG / +3.1600e+01 +2.8500e+25 -3.7700e+00 +1.1530e+04 /
-PLOG / +3.1600e+01 +1.4300e+09 +9.2000e-01 +1.2190e+03 /
-PLOG / +1.0000e+02 +9.2800e+25 -3.8000e+00 +1.3910e+04 /
-PLOG / +1.0000e+02 +7.1400e+07 +1.2800e+00 +1.4010e+03 /
-N-C4H5+O2=C2H3CHO+HCO +1.5200e+33 -6.2800e+00 +1.6000e+04 !! HALF OF THE ANALOGY, ref. ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +1.3900e+36 -7.6000e+00 +1.2640e+04 /
-PLOG / +1.0000e-02 +2.5200e+15 -1.2800e+00 +5.1530e+02 /
-PLOG / +1.0000e-01 +1.3500e+36 -7.6000e+00 +1.2610e+04 /
-PLOG / +1.0000e-01 +2.5500e+15 -1.2800e+00 +5.1300e+02 /
-PLOG / +3.1600e-01 +1.0900e+36 -7.5700e+00 +1.2490e+04 /
-PLOG / +3.1600e-01 +2.6700e+15 -1.2900e+00 +5.2060e+02 /
-PLOG / +1.0000e+00 +1.5200e+35 -7.3200e+00 +1.1820e+04 /
-PLOG / +1.0000e+00 +3.3800e+15 -1.3100e+00 +6.4570e+02 /
-PLOG / +3.1600e+00 +7.9500e+35 -7.4700e+00 +1.2460e+04 /
-PLOG / +3.1600e+00 +5.2500e+15 -1.3600e+00 +1.0660e+03 /
-PLOG / +1.0000e+01 +2.8800e+35 -7.2000e+00 +1.3430e+04 /
-PLOG / +1.0000e+01 +1.4200e+15 -1.1800e+00 +1.4290e+03 /
-PLOG / +3.1600e+01 +1.7700e+20 -2.5700e+00 +5.5780e+03 /
-PLOG / +3.1600e+01 +5.7000e+68 -1.9230e+01 +1.4760e+04 /
-PLOG / +1.0000e+02 +1.5200e+33 -6.2800e+00 +1.6000e+04 /
-PLOG / +1.0000e+02 +2.3400e+10 +1.9000e-01 +8.3060e+02 /
-N-C4H5+O2=>C2H3CHO+H+CO +3.5400e+33 -6.2800e+00 +1.6000e+04 !! HALF OF THE ANALOGY, ref. ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +3.2400e+36 -7.6000e+00 +1.2640e+04 /
-PLOG / +1.0000e-02 +5.9000e+15 -1.2800e+00 +5.1530e+02 /
-PLOG / +1.0000e-01 +3.1500e+36 -7.6000e+00 +1.2610e+04 /
-PLOG / +1.0000e-01 +5.9500e+15 -1.2800e+00 +5.1300e+02 /
-PLOG / +3.1600e-01 +2.5300e+36 -7.5700e+00 +1.2490e+04 /
-PLOG / +3.1600e-01 +6.2500e+15 -1.2900e+00 +5.2060e+02 /
-PLOG / +1.0000e+00 +3.5400e+35 -7.3200e+00 +1.1820e+04 /
-PLOG / +1.0000e+00 +7.9000e+15 -1.3100e+00 +6.4570e+02 /
-PLOG / +3.1600e+00 +1.8600e+36 -7.4700e+00 +1.2460e+04 /
-PLOG / +3.1600e+00 +1.2200e+16 -1.3600e+00 +1.0660e+03 /
-PLOG / +1.0000e+01 +6.7000e+35 -7.2000e+00 +1.3430e+04 /
-PLOG / +1.0000e+01 +3.3200e+15 -1.1800e+00 +1.4290e+03 /
-PLOG / +3.1600e+01 +4.1300e+20 -2.5700e+00 +5.5780e+03 /
-PLOG / +3.1600e+01 +1.3300e+69 -1.9230e+01 +1.4760e+04 /
-PLOG / +1.0000e+02 +3.5400e+33 -6.2800e+00 +1.6000e+04 /
-PLOG / +1.0000e+02 +5.4500e+10 +1.9000e-01 +8.3060e+02 /
-NC4H5O2=CH2CHCHCHO+O +4.3000e+48 -1.0310e+01 +5.6090e+04 !! ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +2.700e+180 -4.8190e+01 +1.6930e+05 /
-PLOG / +1.0000e-02 +1.4700e+30 -6.6400e+00 +4.1110e+04 /
-PLOG / +1.0000e-01 +3.9000e+38 -8.6900e+00 +4.2770e+04 /
-PLOG / +1.0000e-01 +9.6500e-12 +5.9600e+00 +2.2890e+04 /
-PLOG / +3.1600e-01 +4.5700e+47 -1.1210e+01 +4.7050e+04 /
-PLOG / +3.1600e-01 +3.9500e+22 -3.7100e+00 +3.6270e+04 /
-PLOG / +1.0000e+00 +7.6200e+81 -2.1280e+01 +6.5080e+04 /
-PLOG / +1.0000e+00 +2.3900e+33 -6.6200e+00 +4.1280e+04 /
-PLOG / +3.1600e+00 +1.8600e+68 -1.6830e+01 +6.0680e+04 /
-PLOG / +3.1600e+00 +6.3700e+31 -5.9600e+00 +4.1260e+04 /
-PLOG / +1.0000e+01 +2.0200e+55 -1.2690e+01 +5.5840e+04 /
-PLOG / +1.0000e+01 +2.1300e+29 -5.1000e+00 +4.0710e+04 /
-PLOG / +3.1600e+01 +1.1100e+53 -1.1790e+01 +5.6690e+04 /
-PLOG / +3.1600e+01 +4.6600e+27 -4.5000e+00 +4.0530e+04 /
-PLOG / +1.0000e+02 +4.3000e+48 -1.0310e+01 +5.6090e+04 /
-PLOG / +1.0000e+02 +5.9900e+25 -3.8500e+00 +4.0120e+04 /
-NC4H5O2=C2H3CHO+HCO +2.8500e+29 -5.1900e+00 +3.6800e+04 !! HALF OF THE ANALOGY, ref. ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +8.300e+173 -5.5520e+01 +6.0320e+04 /
-PLOG / +1.0000e-02 +1.1400e+35 -7.9700e+00 +3.1280e+04 /
-PLOG / +1.0000e-01 +4.5200e+66 -1.7250e+01 +4.8120e+04 /
-PLOG / +1.0000e-01 +1.0400e+26 -4.9600e+00 +2.8780e+04 /
-PLOG / +3.1600e-01 +9.1000e+42 -9.8700e+00 +3.7960e+04 /
-PLOG / +3.1600e-01 +7.2500e+19 -3.0800e+00 +2.6630e+04 /
-PLOG / +1.0000e+00 +4.3200e+33 -6.8800e+00 +3.4370e+04 /
-PLOG / +1.0000e+00 +5.300e+129 -3.9380e+01 +5.4700e+04 /
-PLOG / +3.1600e+00 +3.650e+171 -4.3530e+01 +1.9190e+05 /
-PLOG / +3.1600e+00 +1.1800e+34 -6.8700e+00 +3.5700e+04 /
-PLOG / +1.0000e+01 +5.1500e+31 -6.0600e+00 +3.5500e+04 /
-PLOG / +1.0000e+01 +1.090e+175 -5.3780e+01 +6.8500e+04 /
-PLOG / +3.1600e+01 +9.2500e+33 -6.5700e+00 +3.8510e+04 /
-PLOG / +3.1600e+01 +5.350e+184 -5.4220e+01 +8.8990e+04 /
-PLOG / +1.0000e+02 +2.8500e+29 -5.1900e+00 +3.6800e+04 /
-PLOG / +1.0000e+02 +2.3400e+02 +1.8100e+00 +1.8100e+04 /
-NC4H5O2=C2H3+CHOCHO +2.8500e+29 -5.1900e+00 +3.6800e+04 !! HALF OF THE ANALOGY, ref. ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +8.300e+173 -5.5520e+01 +6.0320e+04 /
-PLOG / +1.0000e-02 +1.1400e+35 -7.9700e+00 +3.1280e+04 /
-PLOG / +1.0000e-01 +4.5200e+66 -1.7250e+01 +4.8120e+04 /
-PLOG / +1.0000e-01 +1.0400e+26 -4.9600e+00 +2.8780e+04 /
-PLOG / +3.1600e-01 +9.1000e+42 -9.8700e+00 +3.7960e+04 /
-PLOG / +3.1600e-01 +7.2500e+19 -3.0800e+00 +2.6630e+04 /
-PLOG / +1.0000e+00 +4.3200e+33 -6.8800e+00 +3.4370e+04 /
-PLOG / +1.0000e+00 +5.300e+129 -3.9380e+01 +5.4700e+04 /
-PLOG / +3.1600e+00 +3.650e+171 -4.3530e+01 +1.9190e+05 /
-PLOG / +3.1600e+00 +1.1800e+34 -6.8700e+00 +3.5700e+04 /
-PLOG / +1.0000e+01 +5.1500e+31 -6.0600e+00 +3.5500e+04 /
-PLOG / +1.0000e+01 +1.090e+175 -5.3780e+01 +6.8500e+04 /
-PLOG / +3.1600e+01 +9.2500e+33 -6.5700e+00 +3.8510e+04 /
-PLOG / +3.1600e+01 +5.350e+184 -5.4220e+01 +8.8990e+04 /
-PLOG / +1.0000e+02 +2.8500e+29 -5.1900e+00 +3.6800e+04 /
-PLOG / +1.0000e+02 +2.3400e+02 +1.8100e+00 +1.8100e+04 /
-NC4H5O2=>C2H3CHO+H+CO +6.6500e+29 -5.1900e+00 +3.6800e+04 !! HALF OF THE ANALOGY, ref. ANALOGY TO C2H3+O2 FROM GOLDSMITH ET AL. JPCA, 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +1.940e+174 -5.5520e+01 +6.0320e+04 /
-PLOG / +1.0000e-02 +2.6500e+35 -7.9700e+00 +3.1280e+04 /
-PLOG / +1.0000e-01 +1.0600e+67 -1.7250e+01 +4.8120e+04 /
-PLOG / +1.0000e-01 +2.4300e+26 -4.9600e+00 +2.8780e+04 /
-PLOG / +3.1600e-01 +2.1300e+43 -9.8700e+00 +3.7960e+04 /
-PLOG / +3.1600e-01 +1.6900e+20 -3.0800e+00 +2.6630e+04 /
-PLOG / +1.0000e+00 +1.0100e+34 -6.8800e+00 +3.4370e+04 /
-PLOG / +1.0000e+00 +1.230e+130 -3.9380e+01 +5.4700e+04 /
-PLOG / +3.1600e+00 +8.500e+171 -4.3530e+01 +1.9190e+05 /
-PLOG / +3.1600e+00 +2.7500e+34 -6.8700e+00 +3.5700e+04 /
-PLOG / +1.0000e+01 +1.2000e+32 -6.0600e+00 +3.5500e+04 /
-PLOG / +1.0000e+01 +2.550e+175 -5.3780e+01 +6.8500e+04 /
-PLOG / +3.1600e+01 +2.1600e+34 -6.5700e+00 +3.8510e+04 /
-PLOG / +3.1600e+01 +1.250e+185 -5.4220e+01 +8.8990e+04 /
-PLOG / +1.0000e+02 +6.6500e+29 -5.1900e+00 +3.6800e+04 /
-PLOG / +1.0000e+02 +5.4500e+02 +1.8100e+00 +1.8100e+04 /
-!!
-!! SC3H5CHO adopted from NUIG 1.1 model
-SC3H5CHO=C3H6+CO +3.9000e+14 +0.0000e+00 +6.9000e+04 !! ref. unclear
-SC3H5CO+H=SC3H5CHO +1.0000e+14 +0.0000e+00 +0.0000e+00 !! ref. unclear
-CH2CHCHCHO+H=SC3H5CHO +1.0000e+14 +0.0000e+00 +0.0000e+00 !! PITZ ESTIMATE
-
-SC3H5CHO+OH=SC3H5CO+H2O +3.7300e+04 +2.6000e+00 -2.3000e+03 !! BILL ADDED
-SC3H5CHO+HO2=SC3H5CO+H2O2 +1.0000e+12 +0.0000e+00 +1.1920e+04 !! ANALOGY WITH I-C3H5CHO+X -->IC3H5CO+HX
-SC3H5CHO+CH3=SC3H5CO+CH4 +3.9800e+12 +0.0000e+00 +8.7000e+03 !! ANALOGY WITH I-C3H5CHO+X -->IC3H5CO+HX
-SC3H5CHO+O=SC3H5CO+OH +7.1800e+12 +0.0000e+00 +1.3890e+03 !! ANALOGY WITH I-C3H5CHO+X -->IC3H5CO+HX
-SC3H5CHO+O2=SC3H5CO+HO2 +4.0000e+13 +0.0000e+00 +3.7600e+04 !! ANALOGY WITH I-C3H5CHO+X -->IC3H5CO+HX
-SC3H5CHO+H=SC3H5CO+H2 +2.6000e+12 +0.0000e+00 +2.6000e+03 !! ANALOGY WITH I-C3H5CHO+X -->IC3H5CO+HX
-SC3H5CHO+C2H3=SC3H5CO+C2H4 +1.1100e+00 +3.5000e+00 +4.6820e+03 !! ref. unclear, PROBABLY LASKIN ET AL.
-
-SC3H5CHO+H=CH2CHCHCHO+H2 +1.7000e+05 +2.5000e+00 +2.4900e+03 !! ref. unclear, PROBABLY LASKIN ET AL.
-SC3H5CHO+O=CH2CHCHCHO+OH +5.2400e+11 +7.0000e-01 +5.8840e+03 !! ref. unclear, PROBABLY LASKIN ET AL.
-SC3H5CHO+OH=CH2CHCHCHO+H2O +4.4600e+06 +2.0720e+00 +1.0510e+03 !! ref. unclear, PROBABLY LASKIN ET AL.
-SC3H5CHO+CH3=CH2CHCHCHO+CH4 +2.1000e+00 +3.5000e+00 +5.6750e+03 !! ref. unclear, PROBABLY LASKIN ET AL.
-SC3H5CHO+C2H3=CH2CHCHCHO+C2H4 +2.2100e+00 +3.5000e+00 +4.6820e+03 !! ref. unclear, PROBABLY LASKIN ET AL.
-
-SC3H5CHO+H=CH3+C2H3CHO +4.0000e+21 -2.3900e+00 +1.1180e+04 !! ref. unclear, PROBABLY LASKIN ET AL.
-SC3H5CHO+H=C3H6+HCO +4.0000e+21 -2.3900e+00 +1.1180e+04 !! ref. unclear, PROBABLY LASKIN ET AL.
-
-S-C3H5+CO=SC3H5CO +5.0000e+12 +0.0000e+00 +8.0000e+03 !! ref. PITZ ESTIMATE
-CH2CHCHCHO=A-C3H5+CO +6.1000e+05 +9.2000e-01 -1.1200e+03 !! ref. ALZUETA & GLARBORG IJCK 32; SPECIES HAS BEEN RENAMED
-CH2CHCHCHO+O2=C2H3CHO+HOCO +1.2000e+36 -7.2500e+00 +3.3600e+04 !! ref. ALZUETA & GLARBORG IJCK 32; SPECIES HAS BEEN RENAMED
-
-C4H6+O=CH2O+A-C3H4 +2.2400e+11 +6.7900e-01 +2.1490e+03 !! THIS REACTION CHANNEL FORMS CH2=CHCH AND IT IS ASSUMED THAT THIS RADICAL WILL ISOMERIZE
-!!! PLOG / +1.0000e-01 +7.7800e+10 +8.0900e-01 +1.8570e+03 /
-!!! PLOG / +1.0000e+00 +7.2600e+10 +8.1900e-01 +1.8290e+03 /
-!!! PLOG / +1.0000e+01 +2.2400e+11 +6.7900e-01 +2.1490e+03 /
-PLOG / +1.0000e-01 +3.8900E+10 +8.0900e-01 +1.8570e+03 / !! A*0.5
-PLOG / +1.0000e+00 +3.6300E+10 +8.1900e-01 +1.8290e+03 / !! A*0.5
-PLOG / +1.0000e+01 +1.1200E+11 +6.7900e-01 +2.1490e+03 / !! A*0.5
-C4H6+O=C2H3+CH2CHO +2.4600e+11 +5.6200e-01 +1.2200e+03
-PLOG / +1.0000e-01 +2.2900e+11 +5.7000e-01 +1.1890e+03 /
-PLOG / +1.0000e+00 +1.6200e+09 +1.2530e+00 +5.3900e+02 /
-PLOG / +1.0000e+01 +2.4600e+11 +5.6200e-01 +1.2200e+03 /
-C4H6+O=CH2CHCHCHO+H +1.2000e+13 -3.6000e-02 +1.4930e+03
-PLOG / +1.0000e-01 +6.6200e+12 +4.1000e-02 +1.3450e+03 /
-PLOG / +1.0000e+00 +7.0900e+12 +3.2000e-02 +1.3520e+03 /
-PLOG / +1.0000e+01 +1.2000e+13 -3.6000e-02 +1.4930e+03 /
-
-I-C4H5+H=C4H4+H2 3.000e+13 0.000 0.00 !! ref. unclear, PROBABLY LASKIN ET AL.
-I-C4H5+H=C4H6 3.120E+12 3.59E-01 -2.05E+02 !! HARDING ET AL. RATE
-
-I-C4H5+OH=C4H4+H2O 4.000e+12 0.000 0.00 !! ref. unclear, PROBABLY LASKIN ET AL.
-I-C4H5+HCO=C4H6+CO 5.000e+12 0.000 0.00 !! ref. unclear, PROBABLY LASKIN ET AL.
-
-
-! Reaction index: Chemkin #457; RMG #1
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-I-C4H5(+M)=N-C4H5(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ -7.614e+00 9.059e-01 -1.009e-01 -5.574e-03 /
- CHEB/ 1.430e+01 1.376e+00 -1.063e-01 -1.272e-02 /
- CHEB/ 2.085e-01 5.758e-01 3.336e-02 -7.573e-03 /
- CHEB/ -7.153e-01 1.150e-01 5.445e-02 3.480e-03 /
- CHEB/ -2.091e-01 2.367e-02 1.395e-02 5.140e-03 /
- CHEB/ -6.146e-02 2.518e-02 -8.991e-04 1.064e-04 /
-
-! Reaction index: Chemkin #458; RMG #2
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-C-C4H5(+M)=N-C4H5(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ -2.776e+00 5.408e-01 -7.058e-02 8.489e-04 /
- CHEB/ 1.202e+01 8.852e-01 -8.104e-02 -1.024e-02 /
- CHEB/ -6.535e-01 5.060e-01 5.744e-03 -1.620e-02 /
- CHEB/ -4.035e-01 2.058e-01 3.865e-02 -6.804e-03 /
- CHEB/ -2.039e-01 6.162e-02 2.665e-02 2.766e-03 /
- CHEB/ -1.027e-01 1.967e-02 7.765e-03 4.078e-03 /
-
-! Reaction index: Chemkin #459; RMG #3
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-C2H3+C2H2(+M)=N-C4H5(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ 8.170e+00 7.117e-01 -1.171e-01 2.897e-03 /
-!! CHEB/ 8.471E+00 7.117e-01 -1.171e-01 2.897e-03 / !! A*2
- CHEB/ 1.439e+00 8.033e-01 -3.597e-02 -1.415e-02 /
- CHEB/ -3.896e-01 3.036e-01 4.424e-02 -1.043e-02 /
- CHEB/ -2.022e-01 6.357e-02 4.149e-02 8.410e-05 /
- CHEB/ -1.073e-01 1.052e-02 1.623e-02 3.560e-03 /
- CHEB/ -6.699e-02 1.010e-02 3.624e-03 2.223e-03 /
-
-! Reaction index: Chemkin #460; RMG #4
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-C-C4H5(+M)=I-C4H5(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ -8.078e+00 -2.234e-01 -2.460e-01 5.282e-04 /
- CHEB/ 1.601e+01 2.209e+00 -1.117e-01 -4.065e-02 /
- CHEB/ -5.573e-01 6.048e-01 1.255e-01 -8.655e-03 /
- CHEB/ -5.584e-01 5.168e-02 5.520e-02 1.732e-02 /
- CHEB/ -1.343e-01 -6.066e-03 -3.163e-03 6.095e-03 /
- CHEB/ -2.850e-02 1.643e-02 -3.115e-03 -3.022e-03 /
-
-! Reaction index: Chemkin #461; RMG #5
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-C2H3+C2H2(+M)=I-C4H5(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ 5.829e+00 -1.961e-01 -2.624e-01 1.243e-02 /
-!! CHEB/ 6.130E+00 -1.961e-01 -2.624e-01 1.243e-02 / !! A*2
- CHEB/ 2.927e+00 1.787e+00 1.765e-02 -5.015e-02 /
- CHEB/ -3.103e-01 3.687e-01 1.380e-01 -4.711e-03 /
- CHEB/ -1.991e-01 -5.725e-02 4.706e-02 1.569e-02 /
- CHEB/ -2.837e-02 -4.571e-02 -3.490e-03 5.318e-03 /
- CHEB/ 6.264e-03 8.635e-03 -3.329e-03 -8.171e-04 /
-
-! Reaction index: Chemkin #462; RMG #6
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-C2H3+C2H2(+M)=C-C4H5(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ 7.050e+00 -2.368e-01 -3.353e-01 1.904e-02 /
- CHEB/ 1.727e+00 1.508e+00 4.423e-02 -6.899e-02 /
- CHEB/ -4.811e-01 4.300e-01 1.103e-01 -5.371e-03 /
- CHEB/ -2.455e-01 2.119e-02 4.805e-02 1.345e-02 /
- CHEB/ -5.322e-02 -2.380e-02 2.931e-03 5.674e-03 /
- CHEB/ 2.014e-03 8.837e-03 -3.412e-03 -1.079e-03 /
-
-! Reaction index: Chemkin #463; RMG #7
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-N-C4H5(+M)=C4H4+H(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ -2.608e+00 5.733e-01 -8.194e-02 4.556e-04 /
- CHEB/ 1.261e+01 7.752e-01 -4.231e-02 -1.487e-02 /
- CHEB/ -4.094e-01 3.884e-01 1.410e-02 -4.771e-03 /
- CHEB/ -2.749e-01 1.319e-01 3.045e-02 -1.008e-03 /
- CHEB/ -1.409e-01 2.776e-02 2.051e-02 1.206e-03 /
- CHEB/ -7.379e-02 3.505e-03 8.051e-03 2.047e-03 /
-
-! Reaction index: Chemkin #464; RMG #8
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-I-C4H5(+M)=C4H4+H(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ -5.065e+00 4.978e-01 -5.792e-02 -9.614e-05 /
- CHEB/ 1.508e+01 8.097e-01 -6.782e-02 -7.378e-03 /
- CHEB/ -5.126e-01 4.322e-01 8.104e-03 -1.134e-02 /
- CHEB/ -3.020e-01 1.326e-01 3.662e-02 -3.608e-03 /
- CHEB/ -1.207e-01 3.058e-03 2.280e-02 3.823e-03 /
- CHEB/ -4.099e-02 -1.554e-02 4.017e-03 3.740e-03 /
-
-! Reaction index: Chemkin #465; RMG #9
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-C-C4H5(+M)=C4H4+H(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ -6.564e+00 -5.341e-01 -2.487e-01 1.758e-02 /
- CHEB/ 1.639e+01 1.616e+00 -2.403e-02 -6.129e-02 /
- CHEB/ -5.170e-01 5.525e-01 9.125e-02 -1.074e-02 /
- CHEB/ -3.623e-01 8.215e-02 4.911e-02 1.321e-02 /
- CHEB/ -1.052e-01 -1.451e-02 6.305e-03 6.911e-03 /
- CHEB/ -9.525e-03 1.587e-03 -2.957e-03 -7.863e-04 /
-
-! Reaction index: Chemkin #466; RMG #10
-! Library reaction: Naphthyl_HACA/C4H5_Pdep
-C2H3+C2H2(+M)=C4H4+H(+M) 1.000e+00 0.000 0.000 !! ref. Ribeiro JM, Mebel AM. Reaction mechanism and product
- TCHEB/ 298.000 3200.000 / !! branching ratios of the CH+C3H4 reactions: a theoretical study.
- PCHEB/ 0.010 98.692 / !! PCCP. 2017;19:14543-14554.
- CHEB/ 6 4/
- CHEB/ 7.770e+00 -1.040e+00 -1.279e-01 7.680e-04 /
-!! CHEB/ 8.071E+00 -1.040e+00 -1.279e-01 7.680e-04 / !! A*2
- CHEB/ 3.686e+00 9.501e-01 1.471e-02 -2.303e-02 /
- CHEB/ 1.734e-01 1.752e-01 8.524e-02 -2.211e-03 /
- CHEB/ -2.743e-02 -6.463e-02 3.189e-02 1.320e-02 /
- CHEB/ 1.222e-02 -4.073e-02 -6.000e-03 7.469e-03 /
- CHEB/ 2.264e-02 3.292e-05 -7.093e-03 3.184e-04 /
-
-!!!! ! Reaction index: Chemkin #467; RMG #1
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! N-C4H5+C2H2=A1+H 1.000e+00 0.000 0.000
-!!!! PLOG/ 0.010000 1.373e+16 -1.000 8.897e+03 /
-!!!! PLOG/ 0.025000 2.939e+16 -1.090 9.260e+03 /
-!!!! PLOG/ 0.100000 1.373e+16 -1.000 8.899e+03 /
-!!!! PLOG/ 1.000000 1.385e+16 -1.000 8.901e+03 /
-!!!! PLOG/ 10.000000 1.692e+16 -1.030 8.968e+03 /
-!!!! PLOG/ 100.000000 1.650e+16 -1.010 9.481e+03 /
-
-!!!! ! Reaction index: Chemkin #468; RMG #2
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! N-C4H5+C2H2=C5H4CH2+H 1.000e+00 0.000 0.000
-!!!! PLOG/ 0.010000 1.518e+15 -0.760 8.768e+03 /
-!!!! PLOG/ 0.025000 1.518e+15 -0.760 8.768e+03 /
-!!!! PLOG/ 0.100000 1.524e+15 -0.760 8.770e+03 /
-!!!! PLOG/ 1.000000 4.625e+15 -0.890 9.143e+03 /
-!!!! PLOG/ 10.000000 1.740e+19 -1.860 12.384e+03 /
-!!!! PLOG/ 100.000000 1.235e+20 -2.000 16.154e+03 /
-
-!!!! ! Reaction index: Chemkin #469; RMG #3
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! N-C4H5+C2H2=CH2CHCHCHCCH+H 1.000e+00 0.000 0.000
-!!!! PLOG/ 0.010000 1.120e+09 1.390 17.334e+03 /
-!!!! PLOG/ 0.025000 1.144e+09 1.390 17.342e+03 /
-!!!! PLOG/ 0.100000 1.457e+09 1.360 17.442e+03 /
-!!!! PLOG/ 1.000000 1.126e+09 1.390 17.334e+03 /
-!!!! PLOG/ 10.000000 5.101e+09 1.210 18.014e+03 /
-!!!! PLOG/ 100.000000 2.975e+10 1.030 19.443e+03 /
-
-
-!!!! ! Reaction index: Chemkin #470; RMG #4
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! N-C4H5+C2H2=C6H7-3 1.000e+00 0.000 0.000 !! causes convergence issues for p >= 8atm
-!!!! PLOG/ 1.000000 2.854e+48 -12.290 15.703e+03 /
-!!!! PLOG/ 1.000000 3.493e-06 4.010 -5.115e+03 /
-!!!! PLOG/ 10.000000 1.439e+44 -10.080 17.696e+03 /
-!!!! PLOG/ 10.000000 1.590e+44 -33.590 -126.070e+03 /
-!!!! PLOG/ 100.000000 4.631e+34 -6.680 16.889e+03 /
-!!!! PLOG/ 100.000000 2.403e+27 -25.140 -113.770e+03 /
-
-!!!! ! Reaction index: Chemkin #471; RMG #5
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! I-C4H5+C2H2=A1+H 1.000e+00 0.000 0.000
-!!!! PLOG/ 0.010000 1.469e+23 -3.280 24.909e+03 /
-!!!! PLOG/ 0.025000 1.469e+23 -3.280 24.909e+03 /
-!!!! PLOG/ 0.100000 1.469e+23 -3.280 24.909e+03 /
-!!!! PLOG/ 1.000000 1.668e+23 -3.300 24.961e+03 /
-!!!! PLOG/ 10.000000 8.250e+24 -3.760 26.565e+03 /
-!!!! PLOG/ 100.000000 5.372e+32 -5.840 35.026e+03 /
-
-!!!! ! Reaction index: Chemkin #472; RMG #6
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! I-C4H5+C2H2=C5H4CH2+H 1.000e+00 0.000 0.000
-!!!! PLOG/ 0.010000 6.504e+24 -3.440 20.321e+03 /
-!!!! PLOG/ 0.025000 1.006e+34 -5.940 28.788e+03 /
-!!!! PLOG/ 0.100000 6.504e+24 -3.440 20.321e+03 /
-!!!! PLOG/ 1.000000 6.805e+24 -3.450 20.339e+03 /
-!!!! PLOG/ 10.000000 9.696e+25 -3.760 21.329e+03 /
-!!!! PLOG/ 100.000000 5.221e+41 -7.940 39.601e+03 /
-
-!!!! ! Reaction index: Chemkin #473; RMG #7
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! ! C6H6-4
-!!!! I-C4H5+C2H2=C4H5-2C2H+H 1.000e+00 0.000 0.000
-!!!! PLOG/ 0.010000 5.589e+18 -1.430 30.344e+03 /
-!!!! PLOG/ 0.025000 5.679e+18 -1.430 30.354e+03 /
-!!!! PLOG/ 0.100000 7.287e+18 -1.460 30.468e+03 /
-!!!! PLOG/ 1.000000 5.589e+18 -1.430 30.344e+03 /
-!!!! PLOG/ 10.000000 5.619e+19 -1.690 31.437e+03 /
-!!!! PLOG/ 100.000000 4.703e+23 -2.730 36.145e+03 /
-!!!! DUPLICATE
-
-!!!! ! Reaction index: Chemkin #474; RMG #8
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! !C6H6-5
-!!!! I-C4H5+C2H2=C4H5-2C2H+H 1.000e+00 0.000 0.000
-!!!! PLOG/ 0.010000 6.444e+15 -0.520 38.442e+03 /
-!!!! PLOG/ 0.025000 6.444e+15 -0.520 38.442e+03 /
-!!!! PLOG/ 0.100000 6.444e+15 -0.520 38.442e+03 /
-!!!! PLOG/ 1.000000 6.624e+15 -0.530 38.456e+03 /
-!!!! PLOG/ 10.000000 9.937e+15 -0.570 38.651e+03 /
-!!!! PLOG/ 100.000000 5.673e+17 -1.040 40.586e+03 /
-!!!! DUPLICATE
-
-!!!! ! Reaction index: Chemkin #475; RMG #9
-!!!! ! Library reaction: Naphthyl_HACA/C6H7_Pdep
-!!!! I-C4H5+C2H2=C6H7-4 1.000e+00 0.000 0.000
-!!!! PLOG/ 1.000000 1.144e+31 -9.210 19.405e+03 /
-!!!! PLOG/ 1.000000 4.342e+39 -9.210 19.212e+03 /
-!!!! PLOG/ 10.000000 6.685e+51 -11.970 29.669e+03 /
-!!!! PLOG/ 10.000000 3.601e+51 -28.030 -70.559e+03 /
-!!!! PLOG/ 100.000000 4.035e+42 -8.760 28.822e+03 /
-!!!! PLOG/ 100.000000 3.415e+41 -25.420 -77.683e+03 /
-
-
-
-C4H612=I-C4H5+H 4.20E+15 0.000 92600 !! LOCKHART J.PHYS.CHEM.A 20 (2017) 3827-3850
-PLOG/ 3.95E-02 1.55E+69 -16.28 1.18E+05 /
-PLOG/ 7.89E-02 5.75E+68 -16.02 1.19E+05 /
-PLOG/ 1.58E-01 6.46E+67 -15.63 1.20E+05 /
-PLOG/ 3.16E-01 2.00E+66 -15.09 1.21E+05 /
-
-C4H612=C4H6 +1.86000e+72 -1.69100e+01 +1.02000e+05 !! ref. LOCKHART J.PHYS.CHEM.A 20(2017) 3827-3850
-PLOG / +3.95000e-02 +3.24000e+78 -1.89000e+01 +1.03000e+05 /
-PLOG / +7.89000e-02 +1.74000e+77 -1.84600e+01 +1.04000e+05 /
-PLOG / +1.58000e-01 +7.08000e+74 -1.77100e+01 +1.03000e+05 /
-PLOG / +3.16000e-01 +1.86000e+72 -1.69100e+01 +1.02000e+05 /
-C3H3+CH3=C4H612 3.26E+21 -2.53 3620.0!! !! from LLNL model, KUKKADAPU1@LLNL.GOV, GK CONTACTED GOLDMSITH FOR THESE RATES
-PLOG/3.947E-02 2.340E+49 -11.33 12890.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/7.895E-02 4.020E+47 -10.73 12530.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/1.579E-01 3.480E+45 -10.04 12020.0/ !! FIT BTW. 500 AND 2200 K
-PLOG/3.158E-01 1.670E+43 -9.29 11360.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/1.000E+00 8.950E+38 -7.93 10020.0/ !! FIT BTW. 500 AND 2200 K
-PLOG/3.162E+00 2.440E+34 -6.49 8458.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/1.000E+01 6.100E+29 -5.07 6791.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/3.162E+01 2.580E+25 -3.72 5139.0/ !! FIT BTW. 400 AND 2200 K
-PLOG/1.000E+02 3.260E+21 -2.53 3620.0/ !! FIT BTW. 400 AND 2200 K
-
-C4H612+H=I-C4H5+H2 1.92E+06 2.309 4674.00 !! HHC, JPC 2009
-C4H612+CH3=I-C4H5+CH4 +7.00000e+13 +0.00000e+00 +1.85000e+04 !! ref. unclear
-C4H612+O=I-C4H5+OH +1.80000e+11 +7.00000e-01 +5.88000e+03 !! ref. unclear
-C4H612+OH=I-C4H5+H2O +3.10000e+06 +2.00000e+00 -2.98000e+02 !! ref. unclear
-C4H612+H=A-C3H4+CH3 1.87E+06 2.420 20880 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 4.77E+28 -4.910 22400 /
-PLOG / 1.00E-02 3.42E+12 0.320 17100 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E-01 3.43E+35 -6.730 27440 /
-PLOG / 1.00E-01 1.96E+13 0.140 18520 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.4%, 0.9%
-PLOG / 1.00E+00 3.61E+33 -5.820 29590 /
-PLOG / 1.00E+00 2.67E+09 1.280 18370 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.6%, 1.4%
-!K_TOT IS NEG, 275-386K!PLOG / 1.00E+01 -6.19E+19 -4.730 9780 /
-!K_TOT IS NEG, 275-386K!PLOG / 1.00E+01 7.70E+08 1.550 19230 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 6931.4%, 62334.4%
-PLOG / 1.00E+02 4.52E+25 -3.130 32560 /
-PLOG / 1.00E+02 1.09E+14 -0.740 20560 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 5.9%, 14.1%
-C4H612+H=C2H5+C2H2 2.21E+03 3.000 30470 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 4.58E+09 0.830 26510 /
-PLOG / 1.00E-02 2.24E+08 0.880 20800 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.2%
-PLOG / 1.00E-01 1.23E+39 -8.790 33380 /
-PLOG / 1.00E-01 1.40E+07 1.510 22770 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.4%
-PLOG / 1.00E+00 2.26E+27 -4.500 33900 /
-PLOG / 1.00E+00 1.18E+06 1.880 24800 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1.2%, 2.5%
-PLOG / 1.00E+01 1.28E+29 -4.680 39520 /
-PLOG / 1.00E+01 7.43E+00 3.400 25410 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.7%, 1.8%
-!!PLOG / 1.00E+02 -1.12E+12 1.300 50100 / !OK
-!!PLOG / 1.00E+02 3.37E-10 7.050 26560 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 24.4%, 108.2%
-
-!TODO! REFIT 10 ATM
-C4H612+H=C4H6-2+H 1.19E+09 1.540 21260 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.65E+12 0.180 16470 /
-PLOG / 1.00E-02 5.57E+10 0.890 20090 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.2%
-PLOG / 1.00E-01 8.47E+31 -6.040 24160 /
-PLOG / 1.00E-01 4.43E+09 1.170 16840 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.2%
-PLOG / 1.00E+00 6.07E+36 -7.140 29230 /
-PLOG / 1.00E+00 4.05E+10 0.930 18430 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.5%, 1.7%
-!K_TOT IS NEG, 275-379K!PLOG / 1.00E+01 -2.03E+19 -3.900 12430 /
-!K_TOT IS NEG, 275-379K!PLOG / 1.00E+01 5.86E+07 1.640 17210 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1452.6%, 12486.3%
-PLOG / 1.00E+02 3.75E+02 3.210 17840 /
-PLOG / 1.00E+02 2.67E+29 -4.340 33180 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1.6%, 4.8%
-
-
-C4H612+H=C4H6-1+H 2.03E+05 2.760 23210 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.09E+13 0.160 23790 /
-PLOG / 1.00E-02 9.21E+09 1.100 18910 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.3%
-PLOG / 1.00E-01 5.40E+48 -11.010 35470 /
-PLOG / 1.00E-01 3.70E+11 0.710 20650 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.3%, 1.3%
-PLOG / 1.00E+00 2.61E+24 -3.070 28060 /
-PLOG / 1.00E+00 3.77E+04 2.720 19200 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.8%, 1.7%
-PLOG / 1.00E+01 1.49E+30 -4.580 34100 /
-PLOG / 1.00E+01 8.75E+03 2.920 20310 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.8%, 2.0%
-PLOG / 1.00E+02 1.90E+28 -3.830 37160 /
-PLOG / 1.00E+02 3.98E+02 3.160 20640 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 2.8%, 9.9%
-
-
-
-C2H4+C2H3=C4H612+H 1.52E-08 6.250 19510 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 4.71E+31 -6.710 21680 /
-PLOG / 1.00E-02 2.55E+05 1.900 12850 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.0%, 0.2%
-PLOG / 1.00E-01 4.84E+30 -5.790 25160 /
-PLOG / 1.00E-01 1.77E+07 1.430 15570 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.5%, 1.4%
-PLOG / 1.00E+00 1.20E+16 -1.010 22540 /
-PLOG / 1.00E+00 1.15E+08 -1.560 9203 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 6.1%, 17.1%
-PLOG / 1.00E+01 4.40E+29 -4.740 34900 /
-PLOG / 1.00E+01 3.47E-04 4.490 16420 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 2.4%, 7.4%
-PLOG / 1.00E+02 -2.67E-03 4.240 18410 / !OK
-PLOG / 1.00E+02 1.72E-14 7.970 15660 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 62.2%, 274.5%
-
-C4H612+H=P-C3H4+CH3 5.90E+10 1.170 20920 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.10E+12 0.540 18590 /
-PLOG / 1.00E-02 1.00E+17 -1.120 16840 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.2%
-PLOG / 1.00E-01 1.17E+33 -6.160 23780 /
-PLOG / 1.00E-01 6.82E+11 0.650 16650 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.3%
-PLOG / 1.00E+00 3.56E+34 -6.250 27350 /
-PLOG / 1.00E+00 4.85E+11 0.730 17830 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.6%, 1.4%
-!K_TOT IS NEG, 275-377K!PLOG / 1.00E+01 -2.85E+21 -4.480 11800 /
-!K_TOT IS NEG, 275-377K!PLOG / 1.00E+01 1.03E+10 1.130 17010 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 1948.6%, 16946.0%
-!K_TOT IS NEG, 275-397K!PLOG / 1.00E+02 -2.84E+16 -3.590 7453 /
-!K_TOT IS NEG, 275-397K!PLOG / 1.00E+02 2.28E+05 2.660 16810 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 47515.0%, 431036.1%
-
-C4H612+O=CH2CO+C2H4 +1.20000e+08 +1.65000e+00 +3.27000e+02 !! ref. unclear
-C4H6-2=C4H612 +6.90000e+13 +0.00000e+00 +6.4569552e+04 !! ref. PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009
-C4H6-2=H+C4H5-2 +3.80000e+15 +0.00000e+00 +8.9158677e+04 !! ref. PEUKERT ET AL.ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL 223 427-446 2009
-C4H6-2+H=C4H5-2+H2 +3.40000e+05 +2.50000e+00 +2.49000e+03 !! ref. unclear
-C4H6-2+CH3=C4H5-2+CH4 +1.40000e+14 +0.00000e+00 +1.85000e+04 !! ref. unclear
-!!C4H6-2+H=C4H612+H +2.00000e+13 +0.00000e+00 +4.00000e+03 !! ref. unclear
-!!C4H6-2+H=CH3+P-C3H4 +2.60000e+05 +2.50000e+00 +1.00000e+03 !! ref. unclear
-
-I-C4H5+O2=C4H512-OO4 +5.4300e+63 -1.6440e+01 +2.2520e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +1.6000e+78 -2.3040e+01 +1.7820e+04 /
-PLOG / +1.0000e-02 +3.1600e+85 -2.4670e+01 +2.2800e+04 /
-PLOG / +1.0000e-01 +9.5000e+87 -2.4850e+01 +2.6540e+04 /
-PLOG / +1.0000e+00 +4.6400e+83 -2.3090e+01 +2.7150e+04 /
-PLOG / +1.0000e+01 +5.6300e+74 -2.0040e+01 +2.5410e+04 /
-PLOG / +1.0000e+02 +5.4300e+63 -1.6440e+01 +2.2520e+04 /
-I-C4H5+O2=C4H513-OO2 +4.8200e+26 -4.7500e+00 +1.5350e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +3.6400e+75 -2.1390e+01 +1.8890e+04 /
-PLOG / +1.0000e-02 +3.1500e+75 -2.0790e+01 +2.1770e+04 /
-PLOG / +1.0000e-01 +1.2800e+68 -1.8050e+01 +2.2360e+04 /
-PLOG / +1.0000e+00 +1.5700e+54 -1.3460e+01 +2.0340e+04 /
-PLOG / +1.0000e+01 +4.3300e+35 -7.6000e+00 +1.6170e+04 /
-PLOG / +1.0000e+02 +4.8200e+26 -4.7500e+00 +1.5350e+04 /
-I-C4H5+O2=CYCCCOO-3J +3.2300e+66 -1.7140e+01 +2.0120e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +9.2500e+88 -2.5950e+01 +2.0900e+04 /
-PLOG / +1.0000e-02 +1.4400e+92 -2.6390e+01 +2.3490e+04 /
-PLOG / +1.0000e-01 +3.5100e+89 -2.5110e+01 +2.4320e+04 /
-PLOG / +1.0000e+00 +4.3900e+81 -2.2320e+01 +2.3050e+04 /
-PLOG / +1.0000e+01 +1.7600e+71 -1.8850e+01 +2.0610e+04 /
-PLOG / +1.0000e+02 +3.2300e+66 -1.7140e+01 +2.0120e+04 /
-I-C4H5+O2=>C2H3+CH2CO+O +1.0400e-01 +3.8000e+00 +1.0070e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +6.7100e+04 +1.8000e+00 +5.1600e+02 /
-PLOG / +1.0000e-02 +4.3800e+07 +1.0000e+00 +6.8600e+03 /
-PLOG / +1.0000e-01 +1.7700e+11 -1.0000e-02 +9.5300e+03 /
-PLOG / +1.0000e+00 +1.0200e+12 -1.6000e-01 +1.1530e+04 /
-PLOG / +1.0000e+01 +6.1100e+07 +1.1600e+00 +1.1720e+04 /
-PLOG / +1.0000e+02 +1.0400e-01 +3.8000e+00 +1.0070e+04 /
-I-C4H5+O2=C2H3CO+CH2O +2.1900e+09 +1.0800e+00 +1.2420e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +1.5000e+15 -1.0800e+00 +3.7700e+03 /
-PLOG / +1.0000e-02 +3.8800e+18 -2.0500e+00 +6.0600e+03 /
-PLOG / +1.0000e-01 +6.8500e+20 -2.6400e+00 +8.4900e+03 /
-PLOG / +1.0000e+00 +4.5200e+19 -2.2000e+00 +9.9900e+03 /
-PLOG / +1.0000e+01 +8.2100e+15 -1.0000e+00 +1.1110e+04 /
-PLOG / +1.0000e+02 +2.1900e+09 +1.0800e+00 +1.2420e+04 /
-I-C4H5+O2=CH2CHO+CH2CO +1.5300e+06 +1.7100e+00 +1.4190e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +3.0900e+07 +9.1000e-01 +4.4800e+03 /
-PLOG / +1.0000e-02 +7.4500e+10 -5.0000e-02 +6.5600e+03 /
-PLOG / +1.0000e-01 +3.2300e+14 -1.0600e+00 +9.3800e+03 /
-PLOG / +1.0000e+00 +7.4000e+15 -1.3700e+00 +1.1910e+04 /
-PLOG / +1.0000e+01 +1.8000e+14 -7.9000e-01 +1.4000e+04 /
-PLOG / +1.0000e+02 +1.5300e+06 +1.7100e+00 +1.4190e+04 /
-I-C4H5+O2=C4H4+HO2 +7.9600e+01 +3.1000e+00 +1.2690e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +1.5300e+04 +2.1700e+00 +6.8000e+03 /
-PLOG / +1.0000e-02 +1.8200e+06 +1.5800e+00 +8.0300e+03 /
-PLOG / +1.0000e-01 +7.5600e+09 +5.6000e-01 +1.0550e+04 /
-PLOG / +1.0000e+00 +2.1400e+11 +2.1000e-01 +1.2760e+04 /
-PLOG / +1.0000e+01 +6.7900e+07 +1.3100e+00 +1.3220e+04 /
-PLOG / +1.0000e+02 +7.9600e+01 +3.1000e+00 +1.2690e+04 /
-C4H512-OO4=C4H513-OO2 +5.0800e+73 -1.6700e+01 +9.4780e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +1.0100e+71 -1.7400e+01 +9.3640e+04 /
-PLOG / +1.0000e-02 +1.0200e+72 -1.7400e+01 +9.3650e+04 /
-PLOG / +1.0000e-01 +1.1000e+73 -1.7410e+01 +9.3670e+04 /
-PLOG / +1.0000e+00 +1.9200e+74 -1.7470e+01 +9.3890e+04 /
-PLOG / +1.0000e+01 +4.8200e+75 -1.7570e+01 +9.4690e+04 /
-PLOG / +1.0000e+02 +5.0800e+73 -1.6700e+01 +9.4780e+04 /
-C4H512-OO4=CYCCCOO-3J +4.9500e+73 -1.6590e+01 +9.4780e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +9.8800e+70 -1.7290e+01 +9.3640e+04 /
-PLOG / +1.0000e-02 +9.9500e+71 -1.7290e+01 +9.3650e+04 /
-PLOG / +1.0000e-01 +1.0700e+73 -1.7300e+01 +9.3670e+04 /
-PLOG / +1.0000e+00 +1.8800e+74 -1.7360e+01 +9.3890e+04 /
-PLOG / +1.0000e+01 +4.7200e+75 -1.7460e+01 +9.4690e+04 /
-PLOG / +1.0000e+02 +4.9500e+73 -1.6590e+01 +9.4780e+04 /
-C4H513-OO2=CYCCCOO-3J +5.0400e+63 -1.3630e+01 +8.8600e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +1.8600e+71 -1.7170e+01 +8.9750e+04 /
-PLOG / +1.0000e-02 +2.4100e+72 -1.7200e+01 +8.9850e+04 /
-PLOG / +1.0000e-01 +7.4200e+73 -1.7330e+01 +9.0420e+04 /
-PLOG / +1.0000e+00 +4.0700e+73 -1.6940e+01 +9.1030e+04 /
-PLOG / +1.0000e+01 +1.7400e+69 -1.5420e+01 +9.0170e+04 /
-PLOG / +1.0000e+02 +5.0400e+63 -1.3630e+01 +8.8600e+04 /
-CYCCCOO-3J=CH2CYCOO-CH2 +1.3300e+75 -1.7000e+01 +8.5790e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +3.1800e+72 -1.7710e+01 +8.4740e+04 /
-PLOG / +1.0000e-02 +3.2000e+73 -1.7710e+01 +8.4740e+04 /
-PLOG / +1.0000e-01 +3.4100e+74 -1.7720e+01 +8.4760e+04 /
-PLOG / +1.0000e+00 +5.5400e+75 -1.7780e+01 +8.4960e+04 /
-PLOG / +1.0000e+01 +1.0400e+77 -1.7850e+01 +8.5710e+04 /
-PLOG / +1.0000e+02 +1.3300e+75 -1.7000e+01 +8.5790e+04 /
-CYCCCOO-3J=CYCOOC-CH2 +6.3200e+73 -1.7030e+01 +8.5770e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +1.7500e+71 -1.7760e+01 +8.4710e+04 /
-PLOG / +1.0000e-02 +1.7600e+72 -1.7760e+01 +8.4710e+04 /
-PLOG / +1.0000e-01 +1.8700e+73 -1.7770e+01 +8.4740e+04 /
-PLOG / +1.0000e+00 +3.0600e+74 -1.7830e+01 +8.4940e+04 /
-PLOG / +1.0000e+01 +5.9200e+75 -1.7900e+01 +8.5690e+04 /
-PLOG / +1.0000e+02 +6.3200e+73 -1.7030e+01 +8.5770e+04 /
-CH2CYCOO-CH2=C2H3COOCH2 +2.6100e+79 -1.8180e+01 +9.0590e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +1.4600e+74 -1.8130e+01 +8.9780e+04 /
-PLOG / +1.0000e-02 +1.4600e+75 -1.8130e+01 +8.9780e+04 /
-PLOG / +1.0000e-01 +1.4600e+76 -1.8130e+01 +8.9780e+04 /
-PLOG / +1.0000e+00 +1.5300e+77 -1.8130e+01 +8.9800e+04 /
-PLOG / +1.0000e+01 +2.1800e+78 -1.8170e+01 +8.9960e+04 /
-PLOG / +1.0000e+02 +2.6100e+79 -1.8180e+01 +9.0590e+04 /
-CYCCCOO-3J=>C2H3+CH2CO+O +2.6800e+72 -1.6770e+01 +8.5730e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +9.3200e+69 -1.7550e+01 +8.4680e+04 /
-PLOG / +1.0000e-02 +9.3800e+70 -1.7550e+01 +8.4680e+04 /
-PLOG / +1.0000e-01 +9.9900e+71 -1.7560e+01 +8.4700e+04 /
-PLOG / +1.0000e+00 +1.6400e+73 -1.7620e+01 +8.4900e+04 /
-PLOG / +1.0000e+01 +3.3300e+74 -1.7690e+01 +8.5660e+04 /
-PLOG / +1.0000e+02 +2.6800e+72 -1.6770e+01 +8.5730e+04 /
-CYCCCOO-3J=C4H4+HO2 +6.1600e+71 -1.6480e+01 +8.5710e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +2.3100e+69 -1.7270e+01 +8.4660e+04 /
-PLOG / +1.0000e-02 +2.3300e+70 -1.7270e+01 +8.4660e+04 /
-PLOG / +1.0000e-01 +2.4800e+71 -1.7280e+01 +8.4690e+04 /
-PLOG / +1.0000e+00 +4.0900e+72 -1.7340e+01 +8.4890e+04 /
-PLOG / +1.0000e+01 +8.4200e+73 -1.7410e+01 +8.5650e+04 /
-PLOG / +1.0000e+02 +6.1600e+71 -1.6480e+01 +8.5710e+04 /
-CYCOOC-CH2=CH2CHO+CH2CO +3.5000e+79 -1.7970e+01 +9.9830e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +1.0700e+74 -1.7830e+01 +9.8990e+04 /
-PLOG / +1.0000e-02 +1.0700e+75 -1.7830e+01 +9.8990e+04 /
-PLOG / +1.0000e-01 +1.0800e+76 -1.7830e+01 +9.8990e+04 /
-PLOG / +1.0000e+00 +1.1300e+77 -1.7840e+01 +9.9010e+04 /
-PLOG / +1.0000e+01 +1.6600e+78 -1.7880e+01 +9.9170e+04 /
-PLOG / +1.0000e+02 +3.5000e+79 -1.7970e+01 +9.9830e+04 /
-C2H3COOCH2=C2H3CO+CH2O +6.2100e+19 -1.9900e+00 +2.8990e+04 !! ref. RUTZ ET AL., JPCA, 2011, 115, 1018-1026
-PLOG / +1.0000e-03 +5.7100e+43 -1.0400e+01 +3.3150e+04 /
-PLOG / +1.0000e-02 +1.4700e+43 -9.9000e+00 +3.4130e+04 /
-PLOG / +1.0000e-01 +1.4200e+40 -8.7100e+00 +3.4140e+04 /
-PLOG / +1.0000e+00 +3.4200e+33 -6.4600e+00 +3.2730e+04 /
-PLOG / +1.0000e+01 +4.3000e+26 -4.1900e+00 +3.0960e+04 /
-I-C4H5+HO2=C3H3CH2OOH +1.0200e+12 +6.0000e-01 -2.1060e+03 !! k exceeds the collision limit by 40% for T < 600 K
-C3H3CH2OOH=C3H3CH2O+OH +3.1000e+16 -1.5000e+00 +4.287946e+04
-C3H3CH2O=C3H3+CH2O +2.7000e+14 +0.0000e+00 +2.390361e+04
-C3H3CH2O=C3H3CHO+H +2.5000e+12 +1.0000e+00 +1.855858e+04 !! k_b exceeds the collision limit by 70% for T > 2600 K
-C3H3CHO+OH=>C3H3+CO+H2O +3.7300e+04 +2.6000e+00 -2.3000e+03 !! ref. ABSTRACTIONS ALDEHYDIC H BY OH_RATE RULE KUKKADAPU1.LLNL.GOV
-C3H3CHO+HO2=>C3H3+CO+H2O2 +1.1773e-04 +4.9200e+00 +3.6843e+03 !! ref. J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104.
-C3H3CHO+CH3=>C3H3+CO+CH4 +1.24879e+00 +3.6300e+00 +4.3289e+03 !! ref. J. MENDES, C-W ZHOU, AND H. J. CURRAN. JPCA, 2014, 118, 12089-12104.
-
-I-C4H5+O=C3H3+CH2O 3.170e+13 0.030 -394.36 !! analogy to C2H5+O
-N-C4H5+C2H3=A1+H2 1.840e-13 7.070 -3611.38 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C4H5-2+H=I-C4H5+H +3.10000e+26 -3.35000e+00 +1.74230e+04 !! ref. unclear
-C4H5-2+OH=CH2OH+C3H3 +3.00000e+12 +0.00000e+00 +0.00000e+00 !! ref. unclear
-C4H5-2+HO2=>OH+C2H2+CH3CO +8.00000e+11 +0.00000e+00 +0.00000e+00 !! ref. unclear
-C4H5-2+O2=CH3CO+CH2CO +2.16000e+10 +0.00000e+00 +2.50000e+03 !! ref. unclear
-C4H5-2+O=CH2O+C3H3 +3.00000e+13 +0.00000e+00 +0.00000e+00 !! ref. unclear
-C4H5-2=I-C4H5 +1.50000e+67 -1.68900e+01 +5.91000e+04 !! ref. unclear
-CH3O2H(+M)=CH3O+OH(+M) +4.04972e+19 -1.1530e+00 +4.425049e+04 !! A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286
-LOW / +3.80285e+42 -7.5020e+00 +4.6756097e+04 /
-TROE / +8.3750e-01 +3.6562e+04 +4.9880e+02 +9.9900e+03 /
-HCO+O2=O2CHO 1.200e+11 0.000 -1099.90 !! Curren estimate
-
-CH2O+O2CHO=>HCO+HO2CHO 1.990e+12 0.000 11669.93
-HO2CHO(+M)=OCHO+OH(+M) +4.04972e+19 -1.1530e+00 +4.42504900E+004 !! ANALOGY TO CH3CO2H=CH3O+OH(BASED ON BDE)
-LOW / +3.80285e+42 -7.5020e+00 +4.67560970E+004 /
-TROE / +8.3750e-01 +3.6562e+04 +4.9880e+02 +9.9900e+03 /
-OCHO+O2=CO2+HO2 5.000e+13 0.000 0.00
-C2H2+O2=HCO+HCO +6.10000000E+012 +0.00000000E+000 +5.32500000E+004 !! UB, ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-DUPLICATE
-C2H2+O2=HCO+HCO +1.70000000E+007 +1.67000000E+000 +7.09600000E+004 !! UB, ref. GIMENEZ-LOPEZ ET AL. INT. J. CHEM. KINET. 48, 11(2016) 724-738
-DUPLICATE
-C2H4(+M)=>C2H2+H2(+M) 1.800e+13 0.000 76000.00
- LOW / 1.500e+15 0.000 55440.01 /
-HCCO+O2=>CO2+HCO 2.400e+11 0.000 -853.97
-C2H3O1-2=CH3CO 8.500e+14 0.000 14000.00 !! ref. BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984)
-C2H3O1-2=CH2CHO 1.000e+14 0.000 14000.00 !! ref. BALDWIN ET AL., J. CHEM. SOC. FARADAY TRANS. 1, 80, 435(1984)
-CH3CO(+M)=CH3+CO(+M) +1.0700e+12 +6.300e-01 +1.6900e+04 !! ref. J. PHYS. CHEM. A 2006, 110, 5772-5781
-LOW / +5.6500e+18 -9.700e-01 +1.4600e+04 /
-TROE / +6.2900e-01 +8.7300e+09 +5.520e+00 +7.6000e+07 /
-C2H5+CH3O2=C2H5O+CH3O 8.000e+12 0.00 -1000.00 !! same as NUIG 1.1, CURRAN. BASED ON CH3+HO2=PRODUCT
-CH3OH+O2=CH2OH+HO2 2.050e+13 0.000 44900.10
-CH3OH+HO2=CH2OH+H2O2 2.277e-05 5.060 10214.53
-CH3OH+HO2=CH3O+H2O2 3.337e-02 4.120 16235.66
-CH3OH+HCO=CH2OH+CH2O 9.635e+03 2.900 13109.94
-CH3O+CH3OH=CH3OH+CH2OH 3.000e+11 0.000 4059.99
-CH2OH+HCO=2CH2O 1.500e+13 0.000 0.00
-CH2OH+HO2=CH2O+H2O2 1.200e+13 0.000 0.00
-CH2OH+CH3O=CH3OH+CH2O 2.400e+13 0.000 0.00
-CH2OH+HCO=CH3OH+CO 1.000e+13 0.000 0.00
-2CH2OH=CH3OH+CH2O 3.000e+12 0.000 0.00
-CH3O+HCO=CH3OH+CO 9.000e+13 0.000 0.00
-CH3O+HO2=CH2O+H2O2 3.000e+11 0.000 0.00
-2CH3O=CH3OH+CH2O 6.000e+13 0.000 0.00
-C2H5OH+O=CH3CHOH+OH 1.880e+07 1.850 1824.09
-C2H5OH+O=PC2H4OH+OH 9.410e+07 1.700 5458.89
-C2H5OH+O=C2H5O+OH 1.580e+07 2.000 4447.90
-C2H5OH(+M)=CH3+CH2OH(+M) 5.940e+23 -1.680 91163.00 !! differs from NUIG 1.1, but kept as it's also p-dependent
-N2/1.26/ H2/2.00/ H2O/5.00/ CO/2.00/ CO2/3.00/
- LOW / 2.880e+85 -18.900 109900.10 /
- TROE/ 0.5 200 890 4600 /
-C2H5OH(+M)=C2H4+H2O(+M) 2.790e+13 0.090 66135.99
-H2O/5.00/
- LOW / 2.570e+83 -18.850 86450.05 /
- TROE/ 0.7 350 800 3800 /
-C2H5OH(+M)=CH3CHO+H2(+M) 7.240e+11 0.095 91006.93
-N2/1.26/ H2O/5.00/
- LOW / 4.460e+87 -19.420 115599.90 /
- TROE/ 0.9 900 1100 3500 /
-C2H5OH(+M)=C2H5+OH(+M) 1.250e+23 -1.540 96005.02
-H2/2.00/ H2O/5.00/ CO/2.00/ CO2/3.00/
- LOW / 3.250e+85 -18.810 114900.10 /
- TROE/ 0.5 300 900 5000 /
-C2H5OH+OH=PC2H4OH+H2O 6.200e+03 2.680 -576.00
-C2H5OH+OH=C2H5O+H2O 2.810e+02 2.970 -580.07
-C2H5OH+OH=CH3CHOH+H2O 3.090e+10 0.500 -380.02
-C2H5OH+H=PC2H4OH+H2 1.878e+03 3.200 7150.10
-C2H5OH+H=CH3CHOH+H2 1.794e+05 2.530 3419.93
-C2H5OH+H=C2H5O+H2 5.550e-23 10.600 -4458.89
-C2H5OH+CH3=PC2H4OH+CH4 9.900e+02 3.300 12291.11
-C2H5OH+CH3=CH3CHOH+CH4 5.970e+01 3.370 7635.04
-C2H5OH+CH3=C2H5O+CH4 6.105e+00 3.570 7722.04
-C2H5OH+HO2=CH3CHOH+H2O2 8.200e+03 2.550 10750.00
-C2H5OH+HO2=PC2H4OH+H2O2 1.230e+04 2.550 15750.00
-C2H5OH+HO2=C2H5O+H2O2 2.500e+12 0.000 24000.00
-CH3CHO+HO2=CH2CHO+H2O2 2.320e+11 0.400 14864.01
-CH3CHO+OH=CH2CHO+H2O +8.5000e+13 +0.0000e+00 +5.3130e+03 !! ref. S. WANG, D.F. DAVIDSON, R.K. HANSON, PROC. COMBUST. INST. 35(2015) 473-480
-CH3CHO+CH3=CH2CHO+CH4 2.450e+01 3.150 5727.06
-CH2CHO+HO2=CH3CHO+O2 3.000e+12 0.000 0.00
-CH2CHO+HO2=CH2O+HCO+OH 7.000e+12 0.000 0.00
-C2H5O+OH=CH3CHO+H2O 1.000e+13 0.000 0.00
-C2H5O+H=C2H4+H2O 3.000e+13 0.000 0.00
-C2H5O+H=CH3+CH2OH 3.000e+13 0.000 0.00
-C2H5O+CO=C2H5+CO2 4.680e+02 3.160 5380.02
-CH3CHOH+O=CH3CHO+OH 1.000e+14 0.000 0.00
-CH3CHOH+OH=CH3CHO+H2O 5.000e+12 0.000 0.00
-CH3CHOH+H=C2H4+H2O 3.000e+13 0.000 0.00
-CH3CHOH+H=CH3+CH2OH 3.000e+13 0.000 0.00
-
-CH3CHOH+HO2=CH3CHO+2OH 4.000e+13 0.000 0.00
-
-CH3CHCO+OH=C2H5+CO2 1.730e+12 0.000 -1010.04 !! same as NUIG, estimate
-!!! SHOULD PROBABLY BE INTEGRATED INTO THE MODEL, BUT IT DETERIORATES RESULTS FOR
-!!! IGNITION DELAY TIMES FOR ETHANOL; TODO: FIX IN FUTURE MODELS
-!!! CH3CHOH(+M)=CH3CHO+H(+M) +6.2000e+09 +1.3100e+00 +3.3778e+04 !! ref. E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188
-!!! LOW / +1.8000e+16 +0.0000e+00 +2.0782e+04 /
-!!! TROE / +1.8700e-01 +6.5200e+01 +2.5680e+03 +4.1226e+04 /
-!!! CH3CHOH(+M)=C2H3OH+H(+M) +6.4000e+09 +1.3300e+00 +3.5974e+04 !! ref. E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188
-!!! LOW / +8.2000e+14 +0.0000e+00 +2.1517e+04 /
-!!! TROE / +4.7300e-01 +1.0000e+01 +2.2180e+03 +2.6150e+03 /
-!!! CH3CHOH(+M)=CH3+CH2O(+M) +2.2000e+09 +1.1800e+00 +3.3987e+04 !! ref. E.E. DAMES, INT. J. CHEM. KINET. 46(2014) 176-188
-!!! LOW / +5.9000e+15 +0.0000e+00 +2.1333e+04 /
-!!! TROE / +1.2400e-01 +1.0000e+00 +1.7290e+03 +5.0000e+04 /
-
-CH3CHOH+O2=CH3CHO+HO2 +5.2600e+17 -1.6380e+00 +8.6900e+02 !! ref. DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933
-CH3CHOH+O2=C2H3OH+HO2 +4.3800e+05 +1.6990e+00 +2.3300e+03 !! ref. DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933
-PLOG / +1.0000e-02 +5.1200e+02 +2.4960e+00 -4.1400e+02 /
-PLOG / +1.0000e-01 +5.3300e+02 +2.4900e+00 -4.0200e+02 /
-PLOG / +1.0000e+00 +7.6200e+02 +2.4460e+00 -2.9600e+02 /
-PLOG / +1.0000e+01 +8.9200e+03 +2.1460e+00 +4.7000e+02 /
-PLOG / +1.0000e+02 +4.3800e+05 +1.6990e+00 +2.3300e+03 /
-
-CH2CH2CHO+H=C2H5CHO +1.0000e+14 +0.0000e+00 +0.0000e+00
-C2H5CHO=H+CH3CHCHO +4.3000e+33 -5.4400e+00 +1.03294e+05
-PLOG / +1.0000e-02 +1.3100e+59 -1.3730e+01 +1.10141e+05 /
-PLOG / +1.0000e-01 +1.1600e+58 -1.3090e+01 +1.11963e+05 /
-PLOG / +1.0000e+00 +9.5900e+53 -1.1630e+01 +1.12202e+05 /
-PLOG / +2.0000e+00 +9.5000e+51 -1.0970e+01 +1.11761e+05 /
-PLOG / +5.0000e+00 +5.0000e+48 -9.9400e+00 +1.10699e+05 /
-PLOG / +1.0000e+01 +5.4700e+45 -9.0300e+00 +1.0950e+05 /
-PLOG / +2.0000e+01 +2.4700e+42 -8.0200e+00 +1.07958e+05 /
-PLOG / +1.0000e+02 +4.3000e+33 -5.4400e+00 +1.03294e+05 /
-C2H5CHO(+M)=HCO+C2H5(+M) +1.3000e+26 -3.0000e+00 +8.64059e+04 !! ref. PELUCCHI,COMBUST. FLAME 162(2015) 265-286.
-LOW / +2.8700e+84 -1.8600e+01 +1.0106e+05 /
-TROE / +2.4910e-03 +3.7680e+02 +6.0890e+00 +4.6320e+03 /
-C2H5CHO(+M)=CH3+CH2CHO(+M) +1.1600e+25 -2.8000e+00 +8.57182e+04 !! ref. PELUCCHI,COMBUST. FLAME 162(2015) 265-286.
-LOW / +1.2600e+87 -1.9400e+01 +1.0128e+05 /
-TROE / +2.4910e-03 +3.7250e+02 +6.0890e+00 +5.2520e+03 /
-C2H5CHO=H+C2H5CO +1.6000e+34 -5.4000e+00 +1.00067e+05 !! ref. PELUCCHI,COMBUST. FLAME 162(2015) 265-286.
-PLOG / +1.0000e-02 +1.5600e+63 -1.4610e+01 +1.09466e+05 /
-PLOG / +1.0000e-01 +9.8900e+60 -1.3660e+01 +1.10729e+05 /
-PLOG / +1.0000e+00 +6.7000e+55 -1.1910e+01 +1.10241e+05 /
-PLOG / +2.0000e+00 +3.2600e+53 -1.1170e+01 +1.09556e+05 /
-PLOG / +5.0000e+00 +7.2000e+49 -1.0040e+01 +1.0817e+05 /
-PLOG / +1.0000e+01 +4.4800e+46 -9.0700e+00 +1.06742e+05 /
-PLOG / +2.0000e+01 +1.3000e+43 -8.0200e+00 +1.04999e+05 /
-PLOG / +1.0000e+02 +1.6000e+34 -5.4000e+00 +1.00067e+05 /
-C2H5CHO+C2H5O2=>C2H5CO+C2H5O2H 3.010e+12 0.000 11919.93
-C2H5CHO+OH=C2H5CO+H2O 2.690e+10 0.760 -340.11
-C2H5CHO+O=>C2H5CO+OH 5.000e+12 0.000 1789.91
-C2H5CHO+CH3O=>C2H5CO+CH3OH 1.000e+12 0.000 3299.95
-C2H5CHO+HO2=>C2H5CO+H2O2 2.800e+12 0.000 13599.90
-C2H5CHO+H=C2H5CO+H2 8.4600e+05 +2.3000e+00 +1.5450e+03 !! ref. J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104
-C2H5CHO+H=CH3CHCHO+H2 2.1500e+06 +2.2900e+00 +2.8800e+03 !! ref. M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286
-C2H5CHO+H=CH2CH2CHO+H2 2.6300e+05 +2.6900e+00 +6.4500e+03 !! ref. M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286
-C2H5CHO+CH3O2=>C2H5CO+CH3O2H 3.010e+12 0.000 11919.93
-C2H5CHO+CH3=>C2H5CO+CH4 2.608e+06 1.780 5911.09
-
-C2H5CO=C2H5+CO +2.80000e+12 +0.00000e+00 +1.31500e+04
-PLOG / +9.86900e-04 +2.71000e+04 +2.24000e+00 +5.79000e+04 /
-PLOG / +9.86900e-04 +7.50000e+19 -3.79000e+00 +1.31000e+04 /
-PLOG / +9.86900e-03 +1.03000e+34 -8.02000e+00 +1.72200e+04 /
-PLOG / +9.86900e-03 +2.96000e+32 -6.92000e+00 +2.44200e+04 /
-PLOG / +9.86900e-02 +2.12000e+34 -7.75000e+00 +1.77000e+04 /
-PLOG / +9.86900e-02 +3.76000e+38 -8.36000e+00 +2.86900e+04 /
-PLOG / +9.86900e-01 +5.84000e+33 -7.20000e+00 +1.81800e+04 /
-PLOG / +9.86900e-01 +1.53000e+61 -1.46000e+01 +4.32200e+04 /
-PLOG / +9.86900e+00 +5.82000e+31 -6.20000e+00 +1.84700e+04 /
-PLOG / +9.86900e+00 +1.3900e+151 -4.03300e+01 +9.93900e+04 /
-PLOG / +9.86900e+01 +2.80000e+12 +0.00000e+00 +1.31500e+04 /
-PLOG / +9.86900e+01 +2.22000e+37 -7.65000e+00 +2.17200e+04 /
-
-C2H5O2+HO2=>C2H5O2H+O2 1.750e+10 0.000 -3275.10
-C2H5O2+CH2O=>C2H5O2H+HCO 1.990e+12 0.000 11659.89
-C2H5O2H(+M)=C2H5O+OH(+M) +4.04972e+19 -1.1530e+00 +4.425049e+04 !! ref. A.W.JASPER, S.J.KLIPPENSTEIN, L.B.HARDING, PROC.COMBUST.INST. 32(2009) 279-286
-LOW / +3.80285e+42 -7.5020e+00 +4.6756097e+04 /
-TROE / +8.3750e-01 +3.6562e+04 +4.9880e+02 +9.9900e+03 /
-
-CH3CHCHO=CH2CHCHOH 1.92e-06 4.920 22300 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / 9.87e-04 1.12e+43 -10.330 41010 /
-PLOG / 9.87e-04 1.09e-10 4.950 15900 /
-PLOG / 9.87e-03 3.13e-10 4.870 16270 /
-PLOG / 9.87e-03 9.34e+40 -9.390 41980 /
-PLOG / 9.87e-02 1.34e-06 4.607 20000.2 / ! fit btw. 500 and 2000 K with MAE of 70%, 30%
-PLOG / 9.87e-02 2.66e+04 -3.600 21000.0 /
-PLOG / 9.87e-01 1.22e+03 2.067 25000.17 / ! fit btw. 500 and 2000 K with MAE of 70%, 30%
-PLOG / 9.87e-01 2.87e+04 -3.500 21100.00 /
-PLOG / 9.87e+00 5.94e+23 -3.690 38040 /
-PLOG / 9.87e+00 8.77e-15 6.500 15570 /
-PLOG / 9.87e+01 3.51e+16 -1.470 35170 /
-PLOG / 9.87e+01 6.25e-17 7.200 14980 /
-CH3CHCHO=C2H5+CO +1.70000e+28 -4.59000e+00 +5.16000e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +1.19000e+24 -4.69000e+00 +4.16100e+04 /
-PLOG / +9.86900e-03 +2.15000e+48 -1.16000e+01 +5.44700e+04 /
-PLOG / +9.86900e-03 +9.02000e+17 -3.22000e+00 +3.81400e+04 /
-PLOG / +9.86900e-02 +4.35000e+47 -1.10600e+01 +5.58400e+04 /
-PLOG / +9.86900e-02 +1.23000e+17 -2.75000e+00 +3.85500e+04 /
-PLOG / +9.86900e-01 +7.95000e+43 -9.64000e+00 +5.60400e+04 /
-PLOG / +9.86900e-01 +9.89000e+13 -1.61000e+00 +3.81800e+04 /
-PLOG / +9.86900e+00 +5.14000e+23 -3.52000e+00 +4.68700e+04 /
-PLOG / +9.86900e+00 +9.51000e+00 -7.24000e+00 +1.18400e+03 /
-PLOG / +9.86900e+01 +1.70000e+28 -4.59000e+00 +5.16000e+04 /
-PLOG / +9.86900e+01 +3.95000e+05 +1.31000e+00 +3.65900e+04 /
-CH3CHCHO=C2H4+HCO +1.08000e+46 -9.23000e+00 +6.70300e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +4.29000e+53 -1.31600e+01 +5.31300e+04 /
-PLOG / +9.86900e-04 +3.11000e+35 -8.14000e+00 +4.25000e+04 /
-PLOG / +9.86900e-03 +3.44000e+53 -1.28200e+01 +5.48200e+04 /
-PLOG / +9.86900e-03 +1.21000e+36 -8.06000e+00 +4.40500e+04 /
-PLOG / +9.86900e-02 +1.18000e+53 -1.23700e+01 +5.68800e+04 /
-PLOG / +9.86900e-02 +2.69000e+32 -6.63000e+00 +4.47600e+04 /
-PLOG / +9.86900e-01 +6.35000e+49 -1.10600e+01 +5.83300e+04 /
-PLOG / +9.86900e-01 +2.18000e+29 -5.57000e+00 +4.53100e+04 /
-PLOG / +9.86900e+00 +1.25000e+47 -9.92000e+00 +6.12600e+04 /
-PLOG / +9.86900e+00 +5.08000e+21 -3.11000e+00 +4.45400e+04 /
-PLOG / +9.86900e+01 +1.08000e+46 -9.23000e+00 +6.70300e+04 /
-PLOG / +9.86900e+01 +8.62000e+10 +3.40000e-01 +4.29100e+04 /
-CH3CHCHO=C2H3CHO+H +2.82000e+42 -8.17000e+00 +6.07200e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +1.84000e+57 -1.41200e+01 +5.67800e+04 /
-PLOG / +9.86900e-04 +4.76000e+41 -9.85000e+00 +4.73900e+04 /
-PLOG / +9.86900e-03 +3.14000e+55 -1.32400e+01 +5.74600e+04 /
-PLOG / +9.86900e-03 +3.72000e+39 -8.95000e+00 +4.73000e+04 /
-PLOG / +9.86900e-02 +3.54000e+55 -1.29300e+01 +5.93400e+04 /
-PLOG / +9.86900e-02 +1.45000e+32 -6.32000e+00 +4.60300e+04 /
-PLOG / +9.86900e-01 +6.49000e+51 -1.14700e+01 +5.99600e+04 /
-PLOG / +9.86900e-01 +3.03000e+28 -5.01000e+00 +4.54000e+04 /
-PLOG / +9.86900e+00 +4.14000e+47 -9.93000e+00 +6.06400e+04 /
-PLOG / +9.86900e+00 +5.82000e+24 -3.71000e+00 +4.47400e+04 /
-PLOG / +9.86900e+01 +2.82000e+42 -8.17000e+00 +6.07200e+04 /
-PLOG / +9.86900e+01 +4.19000e+19 -1.96000e+00 +4.36300e+04 /
-CH2CH2CHO=CH2CHCHOH 3.60e-13 7.080 25640 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / 9.87e-04 1.07e+59 -16.460 40190 /
-PLOG / 9.87e-04 1.28e+27 -6.560 27630 / ! FIT BTW. 300 AND 900 K WITH MAE OF 0.1%, 0.1%
-PLOG / 9.87e-03 8.91e+51 -13.750 40380 /
-PLOG / 9.87e-03 5.61e+23 -5.140 28690 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.1%, 0.3%
-PLOG / 9.87e-02 9.48e+42 -10.500 39940 /
-PLOG / 9.87e-02 6.75e+19 -3.650 29390 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.2%, 0.3%
-PLOG / 9.87e-01 5.83e+06 0.980 28177.1 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 90%
-!!PLOG / 9.87e+00 1.99e+14 -1.150 33940 /
-!!PLOG / 9.87e+00 1.12e-12 -7.960 -26170 / ! bad activation energy, FIT BTW. 300 AND 1200 K WITH MAE OF 9.9%, 19.7%
-PLOG / 9.87e+01 1.92e+08 0.810 34577.1 /
-PLOG / 9.87e+01 6.00e-29 12.300 29840.0 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 20%
-CH2CH2CHO=C2H5+CO 2.07e-25 10.820 16180 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / 9.87e-04 1.33e+155 -48.330 60650 /
-PLOG / 9.87e-04 2.47e+130 -37.170 87750 / ! FIT BTW. 300 AND 900 K WITH MAE OF 81.7%, 291.5%
-!!PLOG / 9.87e-03 1.45e+14 -2.750 23940 /
-!!PLOG / 9.87e-03 1.15e-18 -16.360 -67340 / ! bad activation energy, FIT BTW. 300 AND 1000 K WITH MAE OF 14.2%, 38.9%
-!!PLOG / 9.87e-02 6.48e+27 -6.450 30780 /
-!!PLOG / 9.87e-02 2.21e-16 -15.020 -59800 / ! bad activation energy, FIT BTW. 300 AND 1000 K WITH MAE OF 38.6%, 105.1%
-PLOG / 9.87e-01 3.820e+08 0.060 26577.12 /
-PLOG / 9.87e-01 3.040e-30 12.200 29840.00 / ! FIT BTW. 500 AND 1200 K WITH MAE OF 20.0%
-PLOG / 9.87e+00 9.16e-23 8.800 12440 /
-PLOG / 9.87e+00 2.43e+28 -5.450 37750 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 2.6%, 4.3%
-PLOG / 9.87e+01 2.300e+09 0.385 30077.12 /
-PLOG / 9.87e+01 4.004e-29 12.180 18840.00 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 20%
-CH2CH2CHO=CH3CHCO+H +2.30000e+27 -4.42000e+00 +5.19300e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +1.12000e+31 -7.95000e+00 +4.15200e+04 /
-PLOG / +9.86900e-04 +5.78000e+14 -7.63000e+00 +2.04400e+04 /
-PLOG / +9.86900e-03 +4.94000e+92 -2.68700e+01 +6.49400e+04 /
-PLOG / +9.86900e-03 +1.17000e+24 -5.26000e+00 +3.95300e+04 /
-PLOG / +9.86900e-02 +3.96000e+62 -1.68100e+01 +5.55900e+04 /
-PLOG / +9.86900e-02 +5.44000e+22 -4.41000e+00 +3.96600e+04 /
-PLOG / +9.86900e-01 +6.68000e+50 -1.25200e+01 +5.36900e+04 /
-PLOG / +9.86900e-01 +1.29000e+20 -3.20000e+00 +4.00600e+04 /
-PLOG / +9.86900e+00 +7.90000e+35 -7.38000e+00 +5.11400e+04 /
-PLOG / +9.86900e+00 +4.00000e+19 -2.96000e+00 +4.10600e+04 /
-PLOG / +9.86900e+01 +2.30000e+27 -4.42000e+00 +5.19300e+04 /
-PLOG / +9.86900e+01 +4.79000e+04 +1.93000e+00 +3.84900e+04 /
-CH2CHCHOH=C2H5+CO +7.47000e+30 -5.45000e+00 +6.01200e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +4.97000e+93 -2.61200e+01 +6.53100e+04 /
-PLOG / +9.86900e-04 +2.22000e+41 -1.78000e+01 +1.89800e+04 /
-PLOG / +9.86900e-03 +5.29000e+40 -9.39000e+00 +4.80600e+04 /
-PLOG / +9.86900e-03 +9.49000e+16 -4.28000e+00 +3.24800e+04 /
-PLOG / +9.86900e-02 +6.89000e+49 -1.17400e+01 +5.60000e+04 /
-PLOG / +9.86900e-02 +4.20000e+25 -4.98000e+00 +4.28600e+04 /
-PLOG / +9.86900e-01 +2.14000e+45 -1.00600e+01 +5.83100e+04 /
-PLOG / +9.86900e-01 +2.69000e+21 -3.63000e+00 +4.30900e+04 /
-PLOG / +9.86900e+00 +4.10000e+30 -5.55000e+00 +5.45200e+04 /
-PLOG / +9.86900e+00 +5.67000e+17 -2.74000e+00 +4.24300e+04 /
-PLOG / +9.86900e+01 +7.47000e+30 -5.45000e+00 +6.01200e+04 /
-PLOG / +9.86900e+01 +3.88000e+03 +1.87000e+00 +4.00800e+04 /
-CH2CHCHOH=C2H4+HCO 3.47e+08 1.110 46090 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / 9.87e-04 4.12e+54 -13.580 49990 /
-PLOG / 9.87e-04 2.73e+39 -9.410 41230 / ! FIT BTW. 300 AND 1000 K WITH MAE OF 0.3%, 0.7%
-PLOG / 9.87e-03 3.93e+54 -13.210 52930 /
-PLOG / 9.87e-03 2.10e+38 -8.820 43010 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 0.7%, 1.6%
-PLOG / 9.87e-02 1.19e+54 -12.710 56650 /
-PLOG / 9.87e-02 3.98e+30 -6.110 43450 / ! FIT BTW. 300 AND 1700 K WITH MAE OF 1.9%, 4.0%
-PLOG / 9.87e-01 1.600e-04 4.385 36077.12 /
-PLOG / 9.87e-01 1.990e+30 -5.400 48889.00 / ! FIT BTW. 500 AND 1900 K WITH MAE OF 10.4%, 29.4%
-PLOG / 9.87e+00 8.75e+41 -8.570 60680 /
-PLOG / 9.87e+00 5.24e+15 -1.530 43610 / ! FIT BTW. 300 AND 1900 K WITH MAE OF 6.9%, 13.5%
-PLOG / 9.87e+01 8.88e+36 -6.910 64840 /
-PLOG / 9.87e+01 5.40e+03 2.030 42020 / ! FIT BTW. 300 AND 2500 K WITH MAE OF 11.6%, 31.8%
-CH2CHCHOH=CH3CHCO+H +3.65000e+34 -6.20000e+00 +6.51500e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +1.53000e+51 -1.30300e+01 +5.55500e+04 /
-PLOG / +9.86900e-04 +5.47000e+40 -1.02000e+01 +4.91900e+04 /
-PLOG / +9.86900e-03 +2.58000e+53 -1.31500e+01 +5.78700e+04 /
-PLOG / +9.86900e-03 +1.01000e+42 -1.01000e+01 +5.06100e+04 /
-PLOG / +9.86900e-02 +5.49000e+57 -1.39700e+01 +6.29200e+04 /
-PLOG / +9.86900e-02 +3.17000e+33 -6.92000e+00 +5.03100e+04 /
-PLOG / +9.86900e-01 +2.50000e+47 -1.04400e+01 +6.21700e+04 /
-PLOG / +9.86900e-01 +8.34000e+28 -5.47000e+00 +5.01800e+04 /
-PLOG / +9.86900e+00 +8.40000e+35 -6.81000e+00 +6.03300e+04 /
-PLOG / +9.86900e+00 +1.49000e+25 -4.48000e+00 +4.97400e+04 /
-PLOG / +9.86900e+01 +3.65000e+34 -6.20000e+00 +6.51500e+04 /
-PLOG / +9.86900e+01 +4.28000e+10 +2.00000e-01 +4.71000e+04 /
-CH2CHCHOH=C2H3CHO+H +4.58000e+33 -5.79000e+00 +6.09700e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +6.38000e+54 -1.35400e+01 +5.15100e+04 /
-PLOG / +9.86900e-04 +1.48000e+42 -1.00900e+01 +4.41700e+04 /
-PLOG / +9.86900e-03 +2.02000e+55 -1.32700e+01 +5.43600e+04 /
-PLOG / +9.86900e-03 +5.12000e+40 -9.35000e+00 +4.53200e+04 /
-PLOG / +9.86900e-02 +3.40000e+54 -1.26600e+01 +5.76400e+04 /
-PLOG / +9.86900e-02 +4.57000e+29 -5.61000e+00 +4.40600e+04 /
-PLOG / +9.86900e-01 +4.46000e+44 -9.41000e+00 +5.68500e+04 /
-PLOG / +9.86900e-01 +3.49000e+29 -5.80000e+00 +4.45900e+04 /
-PLOG / +9.86900e+00 +4.68000e+32 -5.70000e+00 +5.47400e+04 /
-PLOG / +9.86900e+00 +3.85000e+21 -3.42000e+00 +4.31200e+04 /
-PLOG / +9.86900e+01 +4.58000e+33 -5.79000e+00 +6.09700e+04 /
-PLOG / +9.86900e+01 +7.26000e+05 +1.67000e+00 +4.02800e+04 /
-CH3COCH2=CH2CO+CH3 +7.04000e+36 -6.61000e+00 +5.55000e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +5.41000e+58 -1.45400e+01 +5.56700e+04 /
-PLOG / +9.86900e-04 +1.04000e+46 -1.11600e+01 +4.74700e+04 /
-PLOG / +9.86900e-03 +5.78000e+57 -1.38900e+01 +5.68800e+04 /
-PLOG / +9.86900e-03 +1.55000e+42 -9.70000e+00 +4.71000e+04 /
-PLOG / +9.86900e-02 +4.72000e+55 -1.29200e+01 +5.80100e+04 /
-PLOG / +9.86900e-02 +7.49000e+36 -7.81000e+00 +4.62200e+04 /
-PLOG / +1.31300e-01 +2.02000e+55 -1.27700e+01 +5.81200e+04 /
-PLOG / +1.31300e-01 +1.23000e+36 -7.53000e+00 +4.60700e+04 /
-PLOG / +9.86900e-01 +1.28000e+52 -1.15400e+01 +5.87500e+04 /
-PLOG / +9.86900e-01 +3.99000e+30 -5.63000e+00 +4.50100e+04 /
-PLOG / +9.86900e+00 +1.74000e+46 -9.54000e+00 +5.83700e+04 /
-PLOG / +9.86900e+00 +3.96000e+24 -3.58000e+00 +4.37400e+04 /
-PLOG / +9.86900e+01 +7.04000e+36 -6.61000e+00 +5.55000e+04 /
-PLOG / +9.86900e+01 +3.50000e+19 -1.89000e+00 +4.25800e+04 /
-CH3COCH2+HO2=CH3COCH2O+OH +8.0500e+17 -1.5030e+00 +4.8200e+03 !! ref. A-C3H5+HO2=C3H5O+OH
-
-CH3COCH2+OH=CH2CO+CH3OH +2.000e+13 +0.00e+00 +0.000e+00 !! copied from NUIG, ref. C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529
-CH3COCH2+OH=CH2OH+CH3CO +1.000e+13 +0.00e+00 +0.000e+00 !! copied from NUIG, ref. C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529
-CH3COCH2+O=CH3CO+CH2O +5.000e+13 +0.00e+00 +0.000e+00 !! ref. C.J. POPE, J.A. MILLER, PROC. COMBUST. INST. 28(2000) 1518-1529
-CH3COCH2+HO2=C3KET21 +1.820e+40 -8.91e+00 +8.120e+03 !! ref. A-C3H5+HO2, 10 ATM RATE
-C3KET21=>CH2O+CH3CO+OH 1.000e+16 0.000 43000.00
-CH3COCH2+CH3O2=CH3COCH2O+CH3O +1.2050e+13 +0.0e+00 +0.000e+00 !! ref. WJP
-
-C3KET21=>CH3COCH2O+OH 1.000e+16 0.000 43000.00
-CH3COCH2O=>CH3CO+CH2O 3.732e+20 -2.176 17260.04
-
-
-CH3CHCHO+O2=>C2H3CHO+HO2 2.725e+11 0.000 7239.96
-CH3CHCHO+HO2=>C2H5CHO+O2 7.350e+12 0.000 1309.99
-CH3CHCHO+O2=>CH3CHO+CO+OH 3.620e+10 0.000 0.00
-CH3CHCHO=CH3CHCO+H +1.31000e+45 -9.08000e+00 +6.70800e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +1.14000e+54 -1.37400e+01 +6.12300e+04 /
-PLOG / +9.86900e-04 +9.50000e+40 -1.01800e+01 +5.29900e+04 /
-PLOG / +9.86900e-03 +9.85000e+55 -1.38200e+01 +6.30400e+04 /
-PLOG / +9.86900e-03 +1.00000e+42 -1.00700e+01 +5.38800e+04 /
-PLOG / +9.86900e-02 +1.15000e+58 -1.40300e+01 +6.53700e+04 /
-PLOG / +9.86900e-02 +7.92000e+35 -7.68000e+00 +5.31800e+04 /
-PLOG / +9.86900e-01 +3.42000e+55 -1.28500e+01 +6.63700e+04 /
-PLOG / +9.86900e-01 +1.10000e+32 -6.22000e+00 +5.27300e+04 /
-PLOG / +9.86900e+00 +1.87000e+50 -1.08900e+01 +6.66800e+04 /
-PLOG / +9.86900e+00 +3.68000e+29 -5.31000e+00 +5.24300e+04 /
-PLOG / +9.86900e+01 +1.31000e+45 -9.08000e+00 +6.70800e+04 /
-PLOG / +9.86900e+01 +4.87000e+23 -3.29000e+00 +5.12300e+04 /
-CH3CHCHO=CH2CH2CHO +1.11000e+20 -2.19000e+00 +4.27800e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +1.23000e+65 -1.80100e+01 +5.15000e+04 /
-PLOG / +9.86900e-04 +9.43000e+16 -3.28000e+00 +3.19500e+04 /
-PLOG / +9.86900e-03 +2.43000e+27 -5.88000e+00 +3.81100e+04 /
-PLOG / +9.86900e-03 +5.64000e+02 -7.68000e+00 -2.36700e+03 /
-PLOG / +9.86900e-02 +3.53000e+21 -3.61000e+00 +3.78800e+04 /
-PLOG / +9.86900e-02 +3.42000e-01 -8.98000e+00 -1.12400e+04 / !! bad activation energy
-PLOG / +9.86900e-01 +1.44000e+12 -5.30000e-01 +3.52900e+04 /
-PLOG / +9.86900e-01 +1.44000e+12 -5.30000e-01 +3.52900e+04 /
-PLOG / +9.86900e+00 +1.36000e+34 -6.67000e+00 +4.74100e+04 /
-PLOG / +9.86900e+00 +1.68000e+01 +2.48000e+00 +2.98800e+04 /
-PLOG / +9.86900e+01 +1.11000e+20 -2.19000e+00 +4.27800e+04 /
-PLOG / +9.86900e+01 +6.70000e-08 +5.27000e+00 +2.78200e+04 /
-CH3CHCHO+O2=CH3CHCO+HO2 1.810e+11 0.000 1840.11
-CH3CHCO+OH=CH3CHOH+CO 2.000e+12 0.000 -1010.04
-CH3CHCO+H=C2H5+CO 4.400e+12 0.000 1458.89 !! same as NUIG (estimated)
- !! rlanger: not sure if this should still be used.
- !! This model and the NUIG 1.1 model both use ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188),
- !! which might replace this estimate.
-CH3CHCO+O=>CH3CHO+CO 3.200e+12 0.000 -436.90 !! same as NUIG, estimate
-CH3COCH3+O=>CH3COCH2+OH 5.130e+11 0.211 4890.06 !! ref. FIT TO DATA ON NIST STANDARD REFERENCE DATABASE 17 -2Q98
-CH3COCH3+CH3O2=>CH3COCH2+CH3O2H 1.700e+13 0.000 20460.09
-CH3COCH3+CH3=>CH3COCH2+CH4 3.960e+11 0.000 9783.94 !! ref. S. PICHON, COMBUSTION AND FLAME(2009) 156(2) 494?04
-CH3COCH3+OH=>CH3COCH2+H2O 1.250e+05 2.483 445.03 !! estimate
-CH3COCH3+HO2=>CH3COCH2+H2O2 1.700e+13 0.000 20460.09
-CH3COCH3+H=>CH3COCH2+H2 9.800e+05 2.430 5159.89 !! Curran estimate
-CH3COCH3+CH3O=>CH3COCH2+CH3OH 4.340e+11 0.000 6460.09 !! estimate
-CH3COCH3=CH3CO+CH3 +9.4000e+28 -3.6690e+00 +8.90228e+04 !! ref. SAXENA ET AL. PROCEEDINGS. 32 123-130(2009)
-PLOG / +1.0000e-02 +2.0500e+58 -1.2796e+01 +1.000301e+05 /
-PLOG / +1.0000e-01 +3.3000e+51 -1.0574e+01 +9.82212e+04 /
-PLOG / +1.0000e+00 +1.3100e+42 -7.6570e+00 +9.46606e+04 /
-PLOG / +1.0000e+01 +2.1600e+33 -4.9890e+00 +9.09165e+04 /
-PLOG / +1.0000e+02 +9.4000e+28 -3.6690e+00 +8.90228e+04 /
-CH3COCH2+H=CH3COCH3 +1.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. WJP
-
-N-C3H7+HO2=N-C3H7O+OH +2.5800e+16 -1.1780e+00 +1.1480e+02
-N-C3H7+CH3O2=N-C3H7O+CH3O +2.5800e+16 -1.1780e+00 +1.1480e+02
-
-CH3COCH3+H=C3H6OH2X1 8.000e+12 0.000 9500.00
-C3H6OH2X1+O2=>CH3COCH3+HO2 1.500e+12 0.000 5000.00
-
-CH2CCH2OH=CH2O+C2H3 9.240e+10 0.870 30460.09 !! ANALOGY WITH CURRAN 2006 ALKYL DECOMP
-CH2CCH2OH=C2H2+CH2OH 2.163e+40 -8.310 45109.94 !! ANALOGY WITH CURRAN 2006 ALKYL DECOMP
-CH2CCH2OH=HCO+C2H4 9.240e+10 0.870 30460.09 !! ANALOGY WITH CURRAN 2006 ALKYL DECOMP
-CH2CCH2OH+O2=CH2OH+CO+CH2O 4.335e+12 0.000 0.00
-
-
-!#==========================================================================#
-!# #
-!# Reduced Heptane mechanism BEGIN #
-!# #
-!#==========================================================================#
-!!H+C7H15X1=N-C7H16 4.048e+13 0.000 0.00
-!!H+C7H15X2=N-C7H16 4.048e+13 0.000 0.00
-!!H+C7H15X3=N-C7H16 4.048e+13 0.000 0.00
-!!H+C7H15X4=N-C7H16 4.048e+13 0.000 0.00
-N-C7H16=C6H13X1+CH3 +5.4100e+27 -3.3500e+00 +9.1903e+04
-PLOG / +1.0000e-02 +3.2100e+84 -2.0200e+01 +1.20586e+05 /
-PLOG / +1.0000e-01 +1.9800e+69 -1.5580e+01 +1.14157e+05 /
-PLOG / +1.0000e+00 +5.4800e+51 -1.0360e+01 +1.05321e+05 /
-PLOG / +2.0000e+00 +3.5800e+46 -8.8400e+00 +1.02532e+05 /
-PLOG / +5.0000e+00 +1.3600e+40 -6.9600e+00 +9.8990e+04 /
-PLOG / +1.0000e+01 +5.7300e+35 -5.6800e+00 +9.6525e+04 /
-PLOG / +2.0000e+01 +8.0900e+31 -4.5600e+00 +9.4324e+04 /
-PLOG / +5.0000e+01 +5.4100e+27 -3.3500e+00 +9.1903e+04 /
-N-C7H16=C5H11X1+C2H5 +8.4500e+20 -1.2400e+00 +8.7414e+04
-PLOG / +1.0000e-02 +5.3100e+77 -1.8030e+01 +1.16934e+05 /
-PLOG / +1.0000e-01 +2.4800e+61 -1.3110e+01 +1.0949e+05 /
-PLOG / +1.0000e+00 +4.6200e+43 -7.8700e+00 +1.00282e+05 /
-PLOG / +2.0000e+00 +4.0400e+38 -6.3900e+00 +9.7509e+04 /
-PLOG / +5.0000e+00 +2.8200e+32 -4.5900e+00 +9.4062e+04 /
-PLOG / +1.0000e+01 +2.1100e+28 -3.3900e+00 +9.1711e+04 /
-PLOG / +2.0000e+01 +5.5600e+24 -2.3500e+00 +8.9645e+04 /
-PLOG / +5.0000e+01 +8.4500e+20 -1.2400e+00 +8.7414e+04 /
-N-C7H16=PXC4H9+N-C3H7 +1.2100e+31 -4.0100e+00 +9.1246e+04
-PLOG / +1.0000e-02 +8.0300e+87 -2.0870e+01 +1.20084e+05 /
-PLOG / +1.0000e-01 +3.2600e+72 -1.6190e+01 +1.13496e+05 /
-PLOG / +1.0000e+00 +8.1400e+54 -1.0970e+01 +1.04592e+05 /
-PLOG / +2.0000e+00 +5.5100e+49 -9.4500e+00 +1.01803e+05 /
-PLOG / +5.0000e+00 +2.2700e+43 -7.5800e+00 +9.8272e+04 /
-PLOG / +1.0000e+01 +1.0400e+39 -6.3100e+00 +9.5823e+04 /
-PLOG / +2.0000e+01 +1.6000e+35 -5.2000e+00 +9.3640e+04 /
-PLOG / +5.0000e+01 +1.2100e+31 -4.0100e+00 +9.1246e+04 /
-N-C7H16=C7H15X1+H +2.9600e+107 -2.6880e+01 +1.51838e+05
-PLOG / +1.0000e-02 +7.7500e+101 -2.6740e+01 +1.36707e+05 /
-PLOG / +1.0000e-01 +1.5800e+109 -2.8450e+01 +1.42837e+05 /
-PLOG / +1.0000e+00 +2.7000e+116 -3.0070e+01 +1.50954e+05 /
-PLOG / +2.0000e+00 +1.3400e+117 -3.0140e+01 +1.52681e+05 /
-PLOG / +5.0000e+00 +2.8700e+116 -2.9780e+01 +1.53956e+05 /
-PLOG / +1.0000e+01 +5.4100e+114 -2.9170e+01 +1.54079e+05 /
-PLOG / +2.0000e+01 +1.1800e+112 -2.8310e+01 +1.53502e+05 /
-PLOG / +5.0000e+01 +2.9600e+107 -2.6880e+01 +1.51838e+05 /
-N-C7H16=C7H15X2+H +5.4200e+106 -2.6580e+01 +1.48505e+05
-PLOG / +1.0000e-02 +1.1200e+104 -2.7260e+01 +1.34548e+05 /
-PLOG / +1.0000e-01 +1.2100e+112 -2.9160e+01 +1.41621e+05 /
-PLOG / +1.0000e+00 +1.8200e+118 -3.0480e+01 +1.49382e+05 /
-PLOG / +2.0000e+00 +2.5800e+118 -3.0390e+01 +1.50791e+05 /
-PLOG / +5.0000e+00 +1.0400e+117 -2.9830e+01 +1.51596e+05 /
-PLOG / +1.0000e+01 +6.1600e+114 -2.9080e+01 +1.51369e+05 /
-PLOG / +2.0000e+01 +5.1500e+111 -2.8110e+01 +1.50481e+05 /
-PLOG / +5.0000e+01 +5.4200e+106 -2.6580e+01 +1.48505e+05 /
-N-C7H16=C7H15X3+H +5.4200e+106 -2.6580e+01 +1.48505e+05
-PLOG / +1.0000e-02 +1.1200e+104 -2.7260e+01 +1.34548e+05 /
-PLOG / +1.0000e-01 +1.2100e+112 -2.9160e+01 +1.41621e+05 /
-PLOG / +1.0000e+00 +1.8200e+118 -3.0480e+01 +1.49382e+05 /
-PLOG / +2.0000e+00 +2.5800e+118 -3.0390e+01 +1.50791e+05 /
-PLOG / +5.0000e+00 +1.0400e+117 -2.9830e+01 +1.51596e+05 /
-PLOG / +1.0000e+01 +6.1600e+114 -2.9080e+01 +1.51369e+05 /
-PLOG / +2.0000e+01 +5.1500e+111 -2.8110e+01 +1.50481e+05 /
-PLOG / +5.0000e+01 +5.4200e+106 -2.6580e+01 +1.48505e+05 /
-N-C7H16=C7H15X4+H +2.7100e+106 -2.6580e+01 +1.48505e+05
-PLOG / +1.0000e-02 +5.5900e+103 -2.7260e+01 +1.34548e+05 /
-PLOG / +1.0000e-01 +6.0600e+111 -2.9160e+01 +1.41621e+05 /
-PLOG / +1.0000e+00 +9.1100e+117 -3.0480e+01 +1.49382e+05 /
-PLOG / +2.0000e+00 +1.2900e+118 -3.0390e+01 +1.50791e+05 /
-PLOG / +5.0000e+00 +5.1800e+116 -2.9830e+01 +1.51596e+05 /
-PLOG / +1.0000e+01 +3.0800e+114 -2.9080e+01 +1.51369e+05 /
-PLOG / +2.0000e+01 +2.5700e+111 -2.8110e+01 +1.50481e+05 /
-PLOG / +5.0000e+01 +2.7100e+106 -2.6580e+01 +1.48505e+05 /
-N-C7H16+H=>C7H15X1+H2 1.753e+06 2.540 6755.98
-N-C7H16+H=>C7H15X2+H2 6.538e+05 2.400 4471.08
-N-C7H16+H=>C7H15X3+H2 6.538e+05 2.400 4471.08
-N-C7H16+H=>C7H15X4+H2 3.269e+05 2.400 4471.08
-!!N-C7H16+OH=>C7H15X1+H2O 3.853e+07 1.813 868.31
-!!N-C7H16+OH=>C7H15X2+H2O 1.112e+10 0.935 504.78
-!!N-C7H16+OH=>C7H15X3+H2O 1.580e+07 1.811 -1015.54
-!!N-C7H16+OH=>C7H15X4+H2O 3.522e+11 0.320 846.56
-
-N-C7H16+OH=C7H15X1+H2O 2.73E+07 1.813 868 !! R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060
-N-C7H16+OH=C7H15X2+H2O 1.112e+10 0.935 505 !! ITV, R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060
-N-C7H16+OH=C7H15X3+H2O 1.14E+07 1.811 -1016 !! R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060
-N-C7H16+OH=C7H15X4+H2O 5.62E+11 0.320 846 !! R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060
-
-!! N-C7H16+OH=C7H15X1+H2O 5.460E+06 1.813 868 !! A*0.5, R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060
-!! N-C7H16+OH=C7H15X2+H2O 2.224E+09 0.935 505 !! A*0.5, ITV, R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060
-!! N-C7H16+OH=C7H15X3+H2O 2.280E+06 1.811 -1016 !! A*0.5, R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060
-!! N-C7H16+OH=C7H15X4+H2O 1.124E+11 0.320 846 !! A*0.5, R. SIVARAMAKRISHNAN, J. V. MICHAEL, J. PHYS. CHEM. A, 2009, 113, 5047-5060
-
-N-C7H16+O=>C7H15X1+OH 1.960e+06 2.430 4750.00
-N-C7H16+O=>C7H15X2+OH 1.100e+06 2.450 2830.07
-N-C7H16+O=>C7H15X3+OH 1.100e+06 2.450 2830.07
-N-C7H16+O=>C7H15X4+OH 5.500e+05 2.450 2830.07
-
-!! N-C7H16+HO2=>C7H15X1+H2O2 3.976e+01 3.590 17159.89
-!! N-C7H16+HO2=>C7H15X2+H2O2 5.029e+02 3.370 13719.89
-!! N-C7H16+HO2=>C7H15X3+H2O2 5.029e+02 3.370 13719.89
-!! N-C7H16+HO2=>C7H15X4+H2O2 2.514e+02 3.370 13719.89
-
-N-C7H16+HO2=C7H15X1+H2O2 2.72E+01 3.600 17160 !! J.AGUILERA-IPARRAGUIRRE ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054
-N-C7H16+HO2=C7H15X2+H2O2 1.28E+02 3.400 13720 !! J.AGUILERA-IPARRAGUIRRE ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054
-N-C7H16+HO2=C7H15X3+H2O2 1.28E+02 3.400 13720 !! J.AGUILERA-IPARRAGUIRRE ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054
-N-C7H16+HO2=C7H15X4+H2O2 6.32E+01 3.400 13720 !! J.AGUILERA-IPARRAGUIRRE ET AL, J. PHYS. CHEM. A, 2008, 112, 7047-7054
-
-
-N-C7H16+CH3=>C7H15X1+CH4 9.060e-01 3.650 7153.92
-N-C7H16+CH3=>C7H15X2+CH4 1.487e+00 3.460 5481.12
-N-C7H16+CH3=>C7H15X3+CH4 1.487e+00 3.460 5481.12
-N-C7H16+CH3=>C7H15X4+CH4 7.434e-01 3.460 5481.12
-N-C7H16+O2=C7H15X1+HO2 3.565e+13 0.000 52289.91
-N-C7H16+O2=C7H15X2+HO2 5.352e+13 0.000 49640.06
-N-C7H16+O2=C7H15X3+HO2 5.352e+13 0.000 49640.06
-N-C7H16+O2=C7H15X4+HO2 2.676e+13 0.000 49640.06
-N-C7H16+C2H5=>C7H15X1+C2H6 1.000e+11 0.000 13400.10
-N-C7H16+C2H5=>C7H15X2+C2H6 5.117e+10 0.000 10400.10
-N-C7H16+C2H5=>C7H15X3+C2H6 5.117e+10 0.000 10400.10
-N-C7H16+C2H5=>C7H15X4+C2H6 2.558e+10 0.000 10400.10
-N-C7H16+CH3O=>C7H15X1+CH3OH 4.340e+11 0.000 6457.93
-N-C7H16+CH3O=>C7H15X2+CH3OH 2.900e+11 0.000 4570.98
-N-C7H16+CH3O=>C7H15X3+CH3OH 2.900e+11 0.000 4570.98
-N-C7H16+CH3O=>C7H15X4+CH3OH 1.450e+11 0.000 4570.98
-N-C7H16+CH3O2=>C7H15X1+CH3O2H 1.386e+00 3.970 18280.11
-N-C7H16+CH3O2=>C7H15X3+CH3O2H 9.771e+00 3.580 14809.99
-N-C7H16+CH3O2=>C7H15X2+CH3O2H 9.771e+00 3.580 14809.99
-N-C7H16+CH3O2=>C7H15X4+CH3O2H 4.883e+00 3.580 14809.99
-!! N-C7H16+O2CHO=>C7H15X1+HO2CHO 1.680e+13 0.000 20440.01
-!! N-C7H16+O2CHO=>C7H15X2+HO2CHO 1.120e+13 0.000 17690.01
-!! N-C7H16+O2CHO=>C7H15X3+HO2CHO 1.120e+13 0.000 17690.01
-!! N-C7H16+O2CHO=>C7H15X4+HO2CHO 5.600e+12 0.000 17690.01
-
-N-C7H16+O2CHO=C7H15X1+HO2CHO 1.39E+00 4.000 18280
-N-C7H16+O2CHO=C7H15X2+HO2CHO 2.04E+01 3.600 14810
-N-C7H16+O2CHO=C7H15X3+HO2CHO 2.04E+01 3.600 14810
-N-C7H16+O2CHO=C7H15X4+HO2CHO 1.02E+01 3.600 14810
-
-C7H14X1+H=C7H15X2 2.220e+11 0.510 1229.92
-!!C7H15X3=C6H12X1+CH3 2.651e+09 1.080 29387.91
-C7H15X3(+M)=C6H12X1+CH3(+M) +1.1000e+11 +7.5000e-01 +2.94016e+04
-LOW / +1.0600e-42 +1.8004e+01 -6.0240e+02 /
-TROE / -2.0940e+01 +2.1700e+02 +2.8000e+01 +5.0000e+04 /
-H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
-C7H15X1(+M)=C5H11X1+C2H4(+M) +7.9400e+11 +3.3000e-01 +2.7210e+04
-LOW / +2.8000e-44 +1.8729e+01 -6.0250e+02 /
-TROE / -1.4660e+01 +2.1900e+02 +2.8000e+01 +5.0000e+04 /
-H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
-C7H14X1+H=C7H15X1 1.636e+11 0.510 2619.98
-C7H14X2+H=C7H15X2 1.636e+11 0.510 2619.98
-C7H14X2+H=C7H15X3 1.636e+11 0.510 2619.98
-C7H14X3+H=C7H15X3 1.636e+11 0.510 2619.98
-C7H14X3+H=C7H15X4 1.636e+11 0.510 2619.98
-C7H15X2(+M)=PXC4H9+C3H6(+M) +5.0100e+11 +5.6000e-01 +2.80922e+04
-LOW / +8.9000e-39 +1.6934e+01 -6.0250e+02 /
-TROE / -2.5270e+01 +2.2300e+02 +2.8000e+01 +5.0000e+04 /
-H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
-C7H15X3(+M)=C4H8X1+N-C3H7(+M) +2.9500e+12 +3.1000e-01 +2.82571e+04
-LOW / +2.0000e-38 +1.6814e+01 -6.0240e+02 /
-TROE / -2.0960e+01 +2.2100e+02 +2.8000e+01 +5.0000e+04 /
-H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
-!!C7H15X4=C2H5+C5H10X1 1.029e+12 0.500 27650.10
-C7H15X4(+M)=C2H5+C5H10X1(+M) +5.8900e+12 +3.1000e-01 +2.82571e+04
-LOW / +2.1000e-38 +1.6897e+01 -6.0250e+02 /
-TROE / -2.7540e+01 +2.2400e+02 +2.8000e+01 +5.0000e+04 /
-H2/2.0/ H2O/6.0/ CH4/2.0/ CO/1.5/ CO2/2.0/ C2H6/3.0/ AR/0.7/
-C7H15X1=C7H15X4 2.801e+00 3.200 16558.08
-C7H15X1=C7H15X3 6.590e+02 2.550 10960.09
-C7H15X1=C7H15X2 3.881e+00 3.080 11020.08
-C7H15X2=C7H15X3 3.467e+00 3.320 16140.06
-C7H14X1+H=>C7H131X3+H2 5.019e+06 2.400 4471.08
-C7H14X1+H=>C7H131X4+H2 5.019e+06 2.400 4471.08
-C7H14X1+H=C7H131X5+H2 5.019e+06 2.400 4471.08
-C7H14X1+H=C7H131X6+H2 5.019e+06 2.400 4471.08
-C7H14X1+H=C7H131X7+H2 5.019e+06 2.400 4471.08
-C7H14X2+H=>C7H131X3+H2 5.019e+06 2.400 4471.08
-C7H14X2+H=C7H132X4+H2 5.019e+06 2.400 4471.08
-C7H14X2+H=>C7H132X5+H2 5.019e+06 2.400 4471.08
-C7H14X2+H=>C7H132X6+H2 5.019e+06 2.400 4471.08
-C7H14X2+H=C7H132X7+H2 5.019e+06 2.400 4471.08
-C7H14X3+H=C7H133X1+H2 5.019e+06 2.400 4471.08
-C7H14X3+H=>C7H132X4+H2 5.019e+06 2.400 4471.08
-C7H14X3+H=C7H133X5+H2 5.019e+06 2.400 4471.08
-C7H14X3+H=>C7H133X6+H2 5.019e+06 2.400 4471.08
-C7H14X3+H=C7H133X7+H2 5.019e+06 2.400 4471.08
-C7H14X1+OH=>C7H131X3+H2O 2.406e+08 1.610 -34.89
-C7H14X1+OH=>C7H131X4+H2O 2.406e+08 1.610 -34.89
-C7H14X1+OH=>C7H131X5+H2O 2.406e+08 1.610 -34.89
-C7H14X1+OH=>C7H131X6+H2O 2.406e+08 1.610 -34.89
-C7H14X1+OH=>C7H131X7+H2O 2.406e+08 1.610 -34.89
-C7H14X2+OH=>C7H131X3+H2O 2.406e+08 1.610 -34.89
-C7H14X2+OH=C7H132X4+H2O 2.406e+08 1.610 -34.89
-C7H14X2+OH=>C7H132X5+H2O 2.406e+08 1.610 -34.89
-C7H14X2+OH=>C7H132X6+H2O 2.406e+08 1.610 -34.89
-C7H14X2+OH=>C7H132X7+H2O 2.406e+08 1.610 -34.89
-C7H14X3+OH=>C7H133X1+H2O 2.406e+08 1.610 -34.89
-C7H14X3+OH=C7H132X4+H2O 2.406e+08 1.610 -34.89
-C7H14X3+OH=>C7H133X5+H2O 2.406e+08 1.610 -34.89
-C7H14X3+OH=>C7H133X6+H2O 2.406e+08 1.610 -34.89
-C7H14X3+OH=>C7H133X7+H2O 2.406e+08 1.610 -34.89
-C7H14X1+HO2=>C7H131X3+H2O2 2.347e+02 3.370 13719.89
-C7H14X1+HO2=C7H131X4+H2O2 2.347e+02 3.370 13719.89
-C7H14X1+HO2=C7H131X5+H2O2 2.347e+02 3.370 13719.89
-C7H14X1+HO2=C7H131X6+H2O2 2.347e+02 3.370 13719.89
-C7H14X1+HO2=C7H131X7+H2O2 2.347e+02 3.370 13719.89
-C7H14X2+HO2=C7H131X3+H2O2 2.347e+02 3.370 13719.89
-C7H14X2+HO2=C7H132X4+H2O2 2.347e+02 3.370 13719.89
-C7H14X2+HO2=C7H132X5+H2O2 2.347e+02 3.370 13719.89
-C7H14X2+HO2=C7H132X6+H2O2 2.347e+02 3.370 13719.89
-C7H14X2+HO2=C7H132X7+H2O2 2.347e+02 3.370 13719.89
-C7H14X3+HO2=C7H133X1+H2O2 2.347e+02 3.370 13719.89
-C7H14X3+HO2=C7H132X4+H2O2 2.347e+02 3.370 13719.89
-C7H14X3+HO2=>C7H133X5+H2O2 2.347e+02 3.370 13719.89
-C7H14X3+HO2=C7H133X6+H2O2 2.347e+02 3.370 13719.89
-C7H14X3+HO2=C7H133X7+H2O2 2.347e+02 3.370 13719.89
-C7H14X1+CH3=>C7H131X3+CH4 1.210e+01 3.460 5481.12
-C7H14X1+CH3=>C7H131X4+CH4 1.210e+01 3.460 5481.12
-C7H14X1+CH3=>C7H131X5+CH4 1.210e+01 3.460 5481.12
-C7H14X1+CH3=>C7H131X6+CH4 1.210e+01 3.460 5481.12
-C7H14X1+CH3=>C7H131X7+CH4 1.210e+01 3.460 5481.12
-C7H14X1+OH=>CH2O+C6H13X1 1.000e+11 0.000 -4000.00
-C7H14X1+OH=>CH3CHO+C5H11X1 1.000e+11 0.000 -4000.00
-C7H132X5=C4H8X1+S-C3H5 9.419E+17 -1.49 4.426E+04
-REV/ 1.000E+11 0.00 8.300E+03 /
-C7H131X3+HO2=C7H13O1X3+OH 9.640e+12 0.000 0.00
-C7H13O1X3=C2H3CHO+PXC4H9 3.130E+19 -1.900 10670 !!
-C7H13O2X4=SC3H5CHO+N-C3H7 3.130E+19 -1.900 10670 !!
-C7H13O3X5=C4H7CHO-2+C2H5 3.130E+19 -1.900 10670 !!
-C4H7CHO-2+OH=>C4H71X1+CO+H2O 1.700E+12 0.000 -619 !! JB, ref. M. PELUCCHI, K. P. SOMERS, K. YASUNAGA, U. BURKE, A. FRASSOLDATI, E. RANZI, H. J. CURRAN, T. FARAVELLI, COMBUST. 62, !! 265-286 ALDE
-
-C7H131X3+CH3O2=>C7H13O1X3+CH3O 9.640e+12 0.000 0.00
-C7H131X3+C2H5O2=>C7H13O1X3+C2H5O 9.640e+12 0.000 0.00
-C7H132X4+HO2=C7H13O2X4+OH 9.640e+12 0.000 0.00
-C7H132X4+CH3O2=>C7H13O2X4+CH3O 9.640e+12 0.000 0.00
-C7H132X4+C2H5O2=>C7H13O2X4+C2H5O 9.640e+12 0.000 0.00
-C7H133X5+HO2=C7H13O3X5+OH 9.640e+12 0.000 0.00
-C7H133X5+CH3O2=>C7H13O3X5+CH3O 9.640e+12 0.000 0.00
-C7H133X5+C2H5O2=>C7H13O3X5+C2H5O 9.640e+12 0.000 0.00
-C7H131X5=C4H8X1+A-C3H5 1.222e+13 0.000 25000.00
-C7H131X4=>C5H10X1+C2H3 2.500e+13 0.000 35000.00
-C7H131X3=>C4H6+N-C3H7 2.500e+13 0.000 30000.00
-C7H131X4=>C5H81X3+C2H5 2.500e+13 0.000 30000.00
-C7H131X6=>C3H6+C4H71X4 2.500e+13 0.000 30000.00
-C7H131X7=>C2H4+C5H91X5 2.500e+13 0.000 30000.00
-C7H132X6=>C3H6+C4H71X3 2.500e+13 0.000 30000.00
-C7H132X7=>C2H4+C5H92X5 2.500e+13 0.000 30000.00
-C7H133X1=>C2H4+C5H91X1 2.500e+13 0.000 30000.00
-C2H4+C5H91X1=>C7H133X1 1.000e+11 0.000 9599.90
-C7H133X6=>C3H6+C4H71X1 2.500e+13 0.000 30000.00
-C7H133X7=>C2H4+C5H91X3 2.500e+13 0.000 30000.00
-C7H14X1=>PXC4H9+A-C3H5 5.344e+16 0.000 71000.00
-PXC4H9+A-C3H5=>C7H14X1 2.137e+13 0.000 0.00
-C7H14X2=>C4H71X3+N-C3H7 5.344e+16 0.000 71000.00
-C7H14X3=>C5H91X3+C2H5 5.344e+16 0.000 71000.00
-C5H91X3+C2H5=>C7H14X3 2.137e+13 0.000 0.00
-C7H15X1+O2=C7H15O2X1 8.898e+10 0.230 -1580.07
-C7H15X2+O2=C7H15O2X2 1.039e+15 -0.920 -130.02
-C7H15X3+O2=C7H15O2X3 1.039e+15 -0.920 -130.02
-C7H15X4+O2=C7H15O2X4 1.039e+15 -0.920 -130.02
-C7H15X1+C7H15O2X1=>2C7H15OX1 7.000e+12 0.000 -1000.00
-C7H15X1+C7H15O2X2=>C7H15OX1+C7H15OX2 7.000e+12 0.000 -1000.00
-C7H15X1+C7H15O2X3=>C7H15OX1+C7H15OX3 7.000e+12 0.000 -1000.00
-C7H15X1+C7H15O2X4=>C7H15OX1+C7H15OX4 7.000e+12 0.000 -1000.00
-C7H15X2+C7H15O2X1=>C7H15OX2+C7H15OX1 7.000e+12 0.000 -1000.00
-C7H15X2+C7H15O2X2=>2C7H15OX2 7.000e+12 0.000 -1000.00
-C7H15X2+C7H15O2X3=>C7H15OX2+C7H15OX3 7.000e+12 0.000 -1000.00
-C7H15X2+C7H15O2X4=>C7H15OX2+C7H15OX4 7.000e+12 0.000 -1000.00
-C7H15X3+C7H15O2X1=>C7H15OX3+C7H15OX1 7.000e+12 0.000 -1000.00
-C7H15X3+C7H15O2X2=>C7H15OX3+C7H15OX2 7.000e+12 0.000 -1000.00
-C7H15X3+C7H15O2X3=>2C7H15OX3 7.000e+12 0.000 -1000.00
-C7H15X3+C7H15O2X4=>C7H15OX3+C7H15OX4 7.000e+12 0.000 -1000.00
-C7H15X4+C7H15O2X1=>C7H15OX4+C7H15OX1 7.000e+12 0.000 -1000.00
-C7H15X4+C7H15O2X2=>C7H15OX4+C7H15OX2 7.000e+12 0.000 -1000.00
-C7H15X4+C7H15O2X3=>C7H15OX4+C7H15OX3 7.000e+12 0.000 -1000.00
-C7H15X4+C7H15O2X4=>2C7H15OX4 7.000e+12 0.000 -1000.00
-C7H15X1+HO2=>C7H15OX1+OH 1.227e+13 0.000 -1000.00
-C7H15X2+HO2=>C7H15OX2+OH 1.227e+13 0.000 -1000.00
-C7H15X3+HO2=>C7H15OX3+OH 1.227e+13 0.000 -1000.00
-C7H15X4+HO2=>C7H15OX4+OH 1.227e+13 0.000 -1000.00
-C7H15X1+CH3O2=>C7H15OX1+CH3O 7.000e+12 0.000 -1000.00
-C7H15X2+CH3O2=>C7H15OX2+CH3O 7.000e+12 0.000 -1000.00
-C7H15X3+CH3O2=>C7H15OX3+CH3O 7.000e+12 0.000 -1000.00
-C7H15X4+CH3O2=>C7H15OX4+CH3O 7.000e+12 0.000 -1000.00
-C7H15O2X1=>C7H14OOH1X2 3.012e+07 1.400 28659.89
-C7H15O2X2=>C7H14OOH2X3 3.012e+07 1.400 28659.89
-C7H15O2X3=>C7H14OOH3X2 3.012e+07 1.400 28659.89
-C7H15O2X3=>C7H14OOH3X4 3.012e+07 1.400 28659.89
-C7H15O2X4=>C7H14OOH4X3 6.024e+07 1.400 28659.89
-C7H15O2X4=C7H14OOH4X1 1.238e+08 1.000 21070.03
-C7H15O2X3=C7H14OOH3X1 1.704e+09 0.780 21849.90
-C7H15O2X1=C7H14OOH1X4 6.158e+08 0.510 17599.90
-C7H15O2X3=C7H14OOH3X6 6.158e+08 0.510 17599.90
-C7H15O2X2=C7H14OOH2X5 6.158e+08 0.510 17599.90
-C7H15O2X3=C7H14OOH3X5 1.002e+11 0.130 19469.89
-C7H15O2X2=C7H14OOH2X4 1.002e+11 0.130 19469.89
-C7H15O2X1=C7H14OOH1X3 1.002e+11 0.130 19469.89
-C7H15O2X4=C7H14OOH4X2 2.004e+11 0.130 19469.89
-C7H15O2X1=C7H14OOH1X5 2.713e+10 0.040 19780.11
-C7H15O2X2=C7H14OOH2X6 2.713e+10 0.040 19780.11
-C7H15O2X3=C7H14OOH3X7 2.713e+10 0.040 19780.11
-!!! C7H15O2X1=>C7H14X1+HO2 1.330e+10 0.930 29799.95
-!!! C7H15O2X2=>C7H14X1+HO2 1.995e+10 0.930 29799.95
-!!! C7H15O2X2=>C7H14X2+HO2 1.330e+10 0.930 29799.95
-!!! C7H15O2X3=>C7H14X2+HO2 1.330e+10 0.930 29799.95
-!!! C7H15O2X3=>C7H14X3+HO2 1.330e+10 0.930 29799.95
-!!! C7H15O2X4=>C7H14X3+HO2 2.660e+10 0.930 29799.95
-
-!! BASED ON:S. M. VILLANO, L. K. HUYNH, H. -H. CARSTENSEN, A. M. DEAN. J. PHYS. CHEM. A 2011, 115, 13425-13442
-
-C7H15O2X1=C7H14X1+HO2 3.87E+07 1.580 28500
-C7H15O2X2=C7H14X1+HO2 3.60E+09 1.130 30100
-C7H15O2X2=C7H14X2+HO2 7.71E+09 1.010 29362 !! 5.140E+09
-C7H15O2X3=C7H14X2+HO2 7.71E+09 1.010 29362 !! 5.140E+09
-C7H15O2X3=C7H14X3+HO2 7.71E+09 1.010 29362
-C7H15O2X4=C7H14X3+HO2 1.44E+11 0.730 29883
-
-!! C7H15O2X1=C7H14X1+HO2 5.805E+07 1.580 28500 !! A*1.5
-!! C7H15O2X2=C7H14X1+HO2 5.400E+09 1.130 30100 !! A*1.5
-!! C7H15O2X2=C7H14X2+HO2 1.157E+10 1.010 29362 !! A*1.5 5.140E+09
-!! C7H15O2X3=C7H14X2+HO2 1.157E+10 1.010 29362 !! A*1.5 5.140E+09
-!! C7H15O2X3=C7H14X3+HO2 1.157E+10 1.010 29362 !! A*1.5
-!! C7H15O2X4=C7H14X3+HO2 2.160E+11 0.730 29883 !! A*1.5
-
-!! C7H15O2X1=C7H14X1+HO2 3.096E+07 1.580 28500 !! A*0.8
-!! C7H15O2X2=C7H14X1+HO2 2.880E+09 1.130 30100 !! A*0.8
-!! C7H15O2X2=C7H14X2+HO2 6.168E+09 1.010 29362 !! A*0.8 5.140E+09
-!! C7H15O2X3=C7H14X2+HO2 6.168E+09 1.010 29362 !! A*0.8 5.140E+09
-!! C7H15O2X3=C7H14X3+HO2 6.168E+09 1.010 29362 !! A*0.8
-!! C7H15O2X4=C7H14X3+HO2 1.152E+11 0.730 29883 !! A*0.8
-
-C7H15O2X1+HO2=>C7H15O2HX1+O2 1.750e+10 0.000 -3275.10
-C7H15O2X2+HO2=>C7H15O2HX2+O2 1.750e+10 0.000 -3275.10
-C7H15O2X3+HO2=>C7H15O2HX3+O2 1.750e+10 0.000 -3275.10
-C7H15O2X1+CH3O2=>C7H15OX1+CH3O+O2 1.400e+16 -1.610 1859.94
-C7H15O2X2+CH3O2=>C7H15OX2+CH3O+O2 1.400e+16 -1.610 1859.94
-C7H15O2X3+CH3O2=>C7H15OX3+CH3O+O2 1.400e+16 -1.610 1859.94
-C7H15O2X4+CH3O2=>C7H15OX4+CH3O+O2 1.400e+16 -1.610 1859.94
-2C7H15O2X1=>O2+2C7H15OX1 1.400e+16 -1.610 1859.94
-C7H15O2X1+C7H15O2X2=>C7H15OX1+C7H15OX2+O2 1.400e+16 -1.610 1859.94
-C7H15O2X1+C7H15O2X3=>C7H15OX1+C7H15OX3+O2 1.400e+16 -1.610 1859.94
-C7H15O2X1+C7H15O2X4=>C7H15OX1+C7H15OX4+O2 1.400e+16 -1.610 1859.94
-2C7H15O2X2=>O2+2C7H15OX2 1.400e+16 -1.610 1859.94
-C7H15O2X2+C7H15O2X3=>C7H15OX2+C7H15OX3+O2 1.400e+16 -1.610 1859.94
-C7H15O2X2+C7H15O2X4=>C7H15OX2+C7H15OX4+O2 1.400e+16 -1.610 1859.94
-2C7H15O2X3=>O2+2C7H15OX3 1.400e+16 -1.610 1859.94
-C7H15O2X3+C7H15O2X4=>C7H15OX3+C7H15OX4+O2 1.400e+16 -1.610 1859.94
-2C7H15O2X4=>O2+2C7H15OX4 1.400e+16 -1.610 1859.94
-C7H15O2HX1=>C7H15OX1+OH 1.000e+16 0.000 39000.00
-C7H15O2HX2=>C7H15OX2+OH 1.000e+16 0.000 39000.00
-C7H15O2HX3=>C7H15OX3+OH 1.000e+16 0.000 39000.00
-CH2O+C6H13X1=C7H15OX1 1.000e+11 0.000 11900.10
-CH3CHO+C5H11X1=C7H15OX2 1.000e+11 0.000 11900.10
-C2H5CHO+PXC4H9=C7H15OX3 1.000e+11 0.000 11900.10
-N-C3H7CHO+N-C3H7=C7H15OX4 1.000e+11 0.000 11900.10
-C7H14OOH1X2=>C7H14O1X2+OH 1.389e+08 1.290 9890.06
-C7H14OOH2X3=>C7H14O2X3+OH 1.389e+08 1.290 9890.06
-C7H14OOH3X2=>C7H14O2X3+OH 1.389e+08 1.290 9890.06
-C7H14OOH3X4=>C7H14O3X4+OH 1.389e+08 1.290 9890.06
-C7H14OOH4X3=>C7H14O3X4+OH 1.389e+08 1.290 9890.06
-C7H14OOH1X3=>C7H14O1X3+OH 6.130e+15 -1.080 18440.01
-C7H14OOH2X4=>C7H14O2X4+OH 6.130e+15 -1.080 18440.01
-C7H14OOH3X1=>C7H14O1X3+OH 6.130e+15 -1.080 18440.01
-C7H14OOH3X5=>C7H14O3X5+OH 6.130e+15 -1.080 18440.01
-C7H14OOH4X2=>C7H14O2X4+OH 6.130e+15 -1.080 18440.01
-
-!! C7H14OOH1X4=>C7H14O1X4+OH 6.974e+09 0.100 9330.07
-!! C7H14OOH2X5=>C7H14O2X5+OH 6.974e+09 0.100 9330.07
-!! C7H14OOH3X6=>C7H14O2X5+OH 6.974e+09 0.100 9330.07
-!! C7H14OOH4X1=>C7H14O1X4+OH 6.974e+09 0.100 9330.07
-
-C7H14OOH1X4=C7H14O1X4+OH 6.974e+09 0.100 9330.07
-C7H14OOH2X5=C7H14O2X5+OH 6.974e+09 0.100 9330.07
-C7H14OOH3X6=C7H14O2X5+OH 6.974e+09 0.100 9330.07
-C7H14OOH4X1=C7H14O1X4+OH 6.974e+09 0.100 9330.07
-
-C7H14OOH1X5=>C7H14O1X5+OH 9.621e+07 0.690 10969.89
-C7H14OOH2X6=>C7H14O2X6+OH 9.621e+07 0.690 10969.89
-C7H14OOH3X7=>C7H14O1X5+OH 9.621e+07 0.690 10969.89
-C7H14OOH1X2=C7H14X1+HO2 1.016e+10 0.790 15099.90
-C7H14OOH2X3=>C7H14X2+HO2 1.016e+10 0.790 15099.90
-C7H14OOH3X2=>C7H14X2+HO2 1.016e+10 0.790 15099.90
-C7H14OOH3X4=>C7H14X3+HO2 1.016e+10 0.790 15099.90
-C7H14OOH4X3=>C7H14X3+HO2 1.016e+10 0.790 15099.90
-C7H14OOH1X3=>OH+CH2O+C6H12X1 1.319e+06 2.400 22789.91
-C7H14OOH2X4=>OH+CH3CHO+C5H10X1 1.319e+06 2.400 22789.91
-C7H14OOH3X1=>OH+NXC4H9CHO+C2H4 1.319e+06 2.400 22789.91
-C7H14OOH3X5=>OH+C2H5CHO+C4H8X1 1.319e+06 2.400 22789.91
-C7H14OOH4X2=>OH+N-C3H7CHO+C3H6 1.319e+06 2.400 22789.91
-C7H14OOH3X1+O2=C7H14OOH3X1O2 1.034e+11 0.230 -1580.07
-C7H14OOH4X1+O2=C7H14OOH4X1O2 1.034e+11 0.230 -1580.07
-C7H14OOH1X3+O2=C7H14OOH1X3O2 4.449e+14 -0.920 -130.02
-C7H14OOH1X4+O2=C7H14OOH1X4O2 4.449e+14 -0.920 -130.02
-C7H14OOH1X5+O2=C7H14OOH1X5O2 4.449e+14 -0.920 -130.02
-C7H14OOH2X4+O2=C7H14OOH2X4O2 4.449e+14 -0.920 -130.02
-C7H14OOH2X5+O2=C7H14OOH2X5O2 4.449e+14 -0.920 -130.02
-C7H14OOH2X6+O2=C7H14OOH2X6O2 4.449e+14 -0.920 -130.02
-C7H14OOH3X5+O2=C7H14OOH3X5O2 4.449e+14 -0.920 -130.02
-C7H14OOH3X6+O2=C7H14OOH3X6O2 4.449e+14 -0.920 -130.02
-C7H14OOH3X7+O2=C7H14OOH3X7O2 4.449e+14 -0.920 -130.02
-C7H14OOH4X2+O2=C7H14OOH4X2O2 4.449e+14 -0.920 -130.02
-
-C7H14OOH1X3O2=>NC7KET13+OH 2.628e+03 2.400 19900.10
-C7H14OOH1X4O2=>NC7KET14+OH 6.280e+02 2.200 17400.10
-C7H14OOH2X4O2=>NC7KET24+OH 4.471e+02 3.100 17500.00
-C7H14OOH3X5O2=>NC7KET35+OH 4.471e+02 3.100 17500.00
-C7H14OOH4X2O2=>NC7KET42+OH 4.471e+02 3.100 17500.00
-C7H14OOH2X6O2=>NC7KET26+OH 7.775e+03 1.900 14900.10
-C7H14OOH3X7O2=>NC7KET37+OH 7.775e+03 1.900 14900.10
-C7H14OOH3X1O2=>NC7KET31+OH 5.786e+01 2.900 17000.00
-C7H14OOH2X5O2=>NC7KET25+OH 1.184e+02 2.600 16200.05
-C7H14OOH3X6O2=>NC7KET36+OH 1.184e+02 2.600 16200.05
-NC7KET13=>NXC4H9CHO+CH2CHO+OH 6.065e+15 0.000 39000.00
-NC7KET14=>N-C3H7CHO+CH2CH2CHO+OH 6.065e+15 0.000 39000.00
-NC7KET24=>N-C3H7CHO+CH3COCH2+OH 6.065e+15 0.000 39000.00
-NC7KET25=>C2H5CHO+CH2CH2COCH3+OH 6.065e+15 0.000 39000.00
-NC7KET26=>CH3CHO+C3H6COCH3X1+OH 6.065e+15 0.000 39000.00
-NC7KET31=>CH2O+NXC4H9COCH2+OH 6.065e+15 0.000 39000.00
-NC7KET35=>C2H5CHO+C2H5COCH2+OH 6.065e+15 0.000 39000.00
-NC7KET36=>CH3CHO+C2H5COC2H4P+OH 6.065e+15 0.000 39000.00
-NC7KET37=>CH2O+C3H6COC2H5X1+OH 6.065e+15 0.000 39000.00
-NC7KET42=>CH3CHO+N-C3H7COCH2+OH 6.065e+15 0.000 39000.00
-C7H14O1X2+OH=>PXC4H9+C2H3CHO+H2O 1.045e+12 0.000 0.00
-C7H14O1X3+OH=>C6H12X1+HCO+H2O 1.045e+12 0.000 0.00
-C7H14O1X4+OH=>C5H10X1+CH2CHO+H2O 1.045e+12 0.000 0.00
-C7H14O1X5+OH=>C4H8X1+CH2CH2CHO+H2O 1.045e+12 0.000 0.00
-C7H14O2X3+OH=>C2H3COCH3+N-C3H7+H2O 1.045e+12 0.000 0.00
-C7H14O2X4+OH=>CH3CO+C5H10X1+H2O 1.045e+12 0.000 0.00
-C7H14O2X5+OH=>CH3COCH2+C4H8X1+H2O 1.045e+12 0.000 0.00
-C7H14O2X6+OH=>CH2CH2COCH3+C3H6+H2O 1.045e+12 0.000 0.00
-C7H14O3X4+OH=>C2H5COC2H3+C2H5+H2O 1.045e+12 0.000 0.00
-C7H14O3X5+OH=>C2H5CO+C4H8X1+H2O 1.045e+12 0.000 0.00
-C7H14O1X2+OH=>CH2CO+C5H11X1+H2O 1.045e+12 0.000 0.00
-C7H14O1X3+OH=>C2H4+NXC4H9CO+H2O 1.045e+12 0.000 0.00
-C7H14O1X4+OH=>C2H4+N-C3H7COCH2+H2O 1.045e+12 0.000 0.00
-C7H14O1X5+OH=>C2H4+C2H5COC2H4P+H2O 1.045e+12 0.000 0.00
-C7H14O2X3+OH=>CH3CHCO+PXC4H9+H2O 1.045e+12 0.000 0.00
-C7H14O2X4+OH=>C3H6+N-C3H7CO+H2O 1.045e+12 0.000 0.00
-C7H14O2X5+OH=>C3H6+C2H5COCH2+H2O 1.045e+12 0.000 0.00
-C7H14O2X6+OH=>CH3CHO+C5H91X4+H2O 1.045e+12 0.000 0.00
-C7H14O3X4+OH=>C2H5CHCO+N-C3H7+H2O 1.045e+12 0.000 0.00
-C7H14O3X5+OH=>C2H5CHO+C4H71X2+H2O 1.045e+12 0.000 0.00
-C7H14O1X3+HO2=>C6H12X1+HCO+H2O2 1.988e+13 0.000 17700.05
-C7H14O1X4+HO2=>C5H10X1+CH2CHO+H2O2 1.988e+13 0.000 17700.05
-C7H14O2X3+HO2=>C2H3COCH3+N-C3H7+H2O2 1.988e+13 0.000 17700.05
-C7H14O2X4+HO2=>CH3CO+C5H10X1+H2O2 1.988e+13 0.000 17700.05
-C7H14O2X5+HO2=>CH3COCH2+C4H8X1+H2O2 1.988e+13 0.000 17700.05
-C7H14O3X5+HO2=>C2H5CO+C4H8X1+H2O2 1.988e+13 0.000 17700.05
-C7H14O1X3+HO2=>C2H4+NXC4H9CO+H2O2 1.988e+13 0.000 17700.05
-C7H14O1X4+HO2=>C2H4+N-C3H7COCH2+H2O2 1.988e+13 0.000 17700.05
-C7H14O2X3+HO2=>CH3CHCO+PXC4H9+H2O2 1.988e+13 0.000 17700.05
-C7H14O2X4+HO2=>C3H6+N-C3H7CO+H2O2 1.988e+13 0.000 17700.05
-C7H14O2X5+HO2=>C3H6+C2H5COCH2+H2O2 1.988e+13 0.000 17700.05
-C7H14O3X5+HO2=>C2H5CHO+C4H71X2+H2O2 1.988e+13 0.000 17700.05
-C7H14OOH1X5O2=C7POOH15X7 1.761e+09 0.780 21849.90
-C7H14OOH2X5O2=C7POOH25X7 1.761e+09 0.780 21849.90
-C7H14OOH1X4O2=C7POOH14X2 2.465e+11 0.130 19469.89
-C7H14OOH1X4O2=C7POOH14X6 2.465e+11 0.130 19469.89
-C7H14OOH1X5O2=C7POOH15X3 2.465e+11 0.130 19469.89
-C7H14OOH2X5O2=C7POOH25X3 2.465e+11 0.130 19469.89
-C7H14OOH2X6O2=C7POOH26X4 2.465e+11 0.130 19469.89
-C7H14OOH3X6O2=C7POOH25X4 2.465e+11 0.130 19469.89
-C7H14OOH3X7O2=C7POOH15X3 2.465e+11 0.130 19469.89
-C7H14OOH4X1O2=C7POOH14X3 2.465e+11 0.130 19469.89
-C7POOH14X2=>C7H131X4OOH+HO2 1.829e+10 0.790 15099.90
-C7POOH25X3=>C7H132X5OOH+HO2 1.829e+10 0.790 15099.90
-C7POOH25X4=>C7H133X6OOH+HO2 1.829e+10 0.790 15099.90
-C7POOH14X3=>C7H133X1OOH+HO2 1.829e+10 0.790 15099.90
-C7POOH14X2=>C7O24X1OOH+OH 4.579e+15 -1.080 18440.01
-C7POOH14X6=>C7O46X1OOH+OH 4.579e+15 -1.080 18440.01
-C7POOH15X3=>C7O35X1OOH+OH 4.579e+15 -1.080 18440.01
-C7POOH15X7=>C7O57X1OOH+OH 4.579e+15 -1.080 18440.01
-C7POOH25X3=>C7O35X2OOH+OH 4.579e+15 -1.080 18440.01
-C7POOH25X7=>C7O57X2OOH+OH 4.579e+15 -1.080 18440.01
-C7POOH26X4=>C7O46X2OOH+OH 4.579e+15 -1.080 18440.01
-C7POOH25X4=>C7O46X3OOH+OH 4.579e+15 -1.080 18440.01
-C7H131X4OOH=>A-C3H5+N-C3H7CHO+OH 1.000e+16 0.000 39000.00
-C7H132X5OOH=>C4H71X4+C2H5CHO+OH 1.000e+16 0.000 39000.00
-C7H133X1OOH=>C6H111X3+CH2O+OH 1.000e+16 0.000 39000.00
-C7H133X6OOH=>C5H91X3+CH3CHO+OH 1.000e+16 0.000 39000.00
-C7O24X1OOH=>HCO+C5H10X1+CH2O+OH 1.000e+16 0.000 39000.00
-C7O35X1OOH=>CH3CO+C4H8X1+CH2O+OH 1.000e+16 0.000 39000.00
-C7O46X1OOH=>C2H5CO+C3H6+CH2O+OH 1.000e+16 0.000 39000.00
-C7O57X1OOH=>HCO+C5H10X1+CH2O+OH 1.000e+16 0.000 39000.00
-C7O35X2OOH=>C4H8X1+HCO+CH3CHO+OH 1.000e+16 0.000 39000.00
-C7O46X2OOH=>C3H6+CH3CO+CH3CHO+OH 1.000e+16 0.000 39000.00
-C7O57X2OOH=>C4H8X1+HCO+CH3CHO+OH 1.000e+16 0.000 39000.00
-C7O46X3OOH=>C3H6+HCO+C2H5CHO+OH 1.000e+16 0.000 39000.00
-N-C3H7O2+CH3=>N-C3H7O+CH3O 7.000e+12 0.000 -1000.00
-N-C3H7O2+C2H5O2=>N-C3H7O+C2H5O+O2 1.400e+16 -1.610 1859.94 !! ESTIMATE
-N-C3H7O2+N-C3H7=>2N-C3H7O 7.000e+12 0.000 -1000.00
-2N-C3H7O2=>O2+2N-C3H7O 7.000e+16 -1.610 1859.94
-N-C3H7O2+A-C3H5=>N-C3H7O+C3H5O 2.600e+13 0.000 -1000.00
-N-C3H7O2+C2H5=>N-C3H7O+C2H5O 7.000e+12 0.000 -1000.00
-N-C3H7+O2=N-C3H7O2 +2.07001e+16 -1.3000e+00 +8.03419e+02 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +9.2000e+08 +4.0500e-01 -4.39865e+03 / !! bad activation energy
-PLOG / +1.0000e-01 +1.45001e+14 -9.8400e-01 -1.7108e+03 /
-PLOG / +1.0000e+00 +2.09001e+13 -4.9900e-01 -9.38423e+02 /
-PLOG / +1.0000e+01 +1.15001e+20 -2.4200e+00 +2.45126e+03 /
-PLOG / +1.0000e+02 +2.07001e+16 -1.3000e+00 +8.03419e+02 /
-N-C3H7O2=C3H6+HO2 +2.2600e+32 -6.2200e+00 +3.79482e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +4.3000e+53 -1.4000e+01 +3.9526e+04 /
-PLOG / +1.0000e-01 +9.5200e+57 -1.5000e+01 +4.26843e+04 /
-PLOG / +1.0000e+00 +7.9000e+33 -7.0300e+00 +3.65435e+04 /
-PLOG / +1.0000e+01 +2.5500e+16 -1.2200e+00 +3.24803e+04 /
-PLOG / +1.0000e+02 +2.2600e+32 -6.2200e+00 +3.79482e+04 /
-O2+N-C3H7=C3H6OOH1X2 +7.6300e+16 -2.3000e+00 +9.03614e+03 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +2.9700e+15 -2.8400e+00 +3.56751e+03 /
-PLOG / +1.0000e-01 +2.6400e+12 -1.5800e+00 +3.36232e+03 /
-PLOG / +1.0000e+00 +2.7800e+02 +1.6300e+00 -4.92364e+02 /
-PLOG / +1.0000e+01 +1.3000e+14 -1.7300e+00 +5.16366e+03 /
-PLOG / +1.0000e+02 +7.6300e+16 -2.3000e+00 +9.03614e+03 /
-N-C3H7+O2=C3H6O1-2+OH +3.0500e+08 +9.1900e-01 +1.10484e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +7.9800e+07 +5.9600e-01 -6.35854e+01 /
-PLOG / +1.0000e-01 +1.9700e+13 -9.3900e-01 +3.66419e+03 /
-PLOG / +1.0000e+00 +1.7300e+17 -2.0500e+00 +7.25103e+03 /
-PLOG / +1.0000e+01 +3.3500e+02 +2.6100e+00 +4.69739e+03 /
-PLOG / +1.0000e+02 +3.0500e+08 +9.1900e-01 +1.10484e+04 /
-N-C3H7O2=C3H6O1-2+OH +7.9300e+33 -6.6800e+00 +4.37971e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +8.0900e+47 -1.2600e+01 +3.66774e+04 /
-PLOG / +1.0000e-01 +5.4500e+52 -1.3700e+01 +4.06341e+04 /
-PLOG / +1.0000e+00 +7.5900e+33 -7.2800e+00 +3.7564e+04 /
-PLOG / +1.0000e+01 +3.2800e+21 -2.8800e+00 +3.73428e+04 /
-PLOG / +1.0000e+02 +7.9300e+33 -6.6800e+00 +4.37971e+04 /
-N-C3H7O2=C2H5CHO+OH +1.9800e+09 +1.2000e+00 +3.9700e+04 !! S. SHARMA, S. RAMAN, W. H. GREEN,JPCA 114, 2010, 5689-5701, 1-3 SHIFT
-N-C3H7O2=C3H6OOH1X2 +2.7900e+42 -1.0100e+01 +3.91082e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +9.4800e+20 -5.1400e+00 +2.37097e+04 /
-PLOG / +1.0000e-01 +1.2400e+22 -4.9300e+00 +2.64778e+04 /
-PLOG / +1.0000e+00 +1.9900e+20 -3.9200e+00 +2.76341e+04 /
-PLOG / +1.0000e+01 +2.5800e+42 -1.0300e+01 +3.76702e+04 /
-PLOG / +1.0000e+02 +2.7900e+42 -1.0100e+01 +3.91082e+04 /
-N-C3H7O2=C3H6OOH1X3 +7.1500e+00 +3.1200e+00 +1.9340e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346, REFIT BY SJK 03 / 05 / 17
-PLOG / +1.0000e-02 +6.3800e+06 +7.5000e-01 +1.9550e+04 /
-PLOG / +1.0000e-01 +3.8500e+06 +1.0700e+00 +2.0240e+04 /
-PLOG / +1.0000e+00 +1.5000e+03 +2.3200e+00 +1.9800e+04 /
-PLOG / +1.0000e+01 +1.4400e+04 +2.0600e+00 +2.0200e+04 /
-PLOG / +1.0000e+02 +7.8700e+00 +3.1200e+00 +1.9300e+04 /
-C3H6OOH1X2=C3H6+HO2 +1.2700e-15 +8.7800e+00 +9.26654e+03 !! C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +1.4900e-15 +9.2400e+00 +1.89606e+04 /
-!! PLOG / +1.0000e-01 +2.9000e-44 +1.7600e+01 +1.8887e+03 / !! exceeds the collision limit at T > 2300K
-PLOG / +1.0000e+00 +1.0800e+31 -4.5600e+00 +3.21226e+04 /
-PLOG / +1.0000e+01 +1.1600e-09 +7.4600e+00 +1.47457e+04 /
-PLOG / +1.0000e+02 +1.2700e-15 +8.7800e+00 +9.26654e+03 /
-C3H6OOH1X2=C3H6O1-2+OH +3.3400e+14 -7.4600e-01 +1.30738e+04 !! C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +7.7600e+00 +3.2000e+00 +8.96496e+03 /
-PLOG / +1.0000e-01 +3.6400e-05 +4.8200e+00 +5.6896e+03 /
-PLOG / +1.0000e+00 +1.7400e+17 -1.4200e+00 +1.54174e+04 /
-PLOG / +1.0000e+01 +1.1700e+04 +2.7400e+00 +1.07594e+04 /
-PLOG / +1.0000e+02 +3.3400e+14 -7.4600e-01 +1.30738e+04 /
-C3H6OOH1X3=C3H6+HO2 +3.4500e+17 -2.8200e+00 +2.15791e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +3.5500e-90 +2.7500e+01 -3.5057e+04 / !! bad activation energy
-PLOG / +1.0000e-01 +3.2100e+04 -3.4200e-01 +4.33923e+03 /
-PLOG / +1.0000e+00 +1.9700e+26 -5.9700e+00 +1.87428e+04 /
-PLOG / +1.0000e+01 +1.6000e+10 -4.4400e-01 +1.75318e+04 /
-PLOG / +1.0000e+02 +3.4500e+17 -2.8200e+00 +2.15791e+04 /
-C3H6OOH1X3=C3H6O1-2+OH +3.9600e+25 -5.2900e+00 +2.90028e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +3.0000e-94 +2.8300e+01 -3.70056e+04 / !! bad activation energy
-PLOG / +1.0000e-01 +1.7200e+01 +3.5400e-01 +3.37305e+03 /
-PLOG / +1.0000e+00 +1.9700e+25 -5.9200e+00 +1.91448e+04 /
-PLOG / +1.0000e+01 +4.6000e+14 -1.9700e+00 +2.12429e+04 /
-PLOG / +1.0000e+02 +3.9600e+25 -5.2900e+00 +2.90028e+04 /
-N-C3H7+O2=C3H6OOH1X3 +6.5800e-15 +7.8000e+00 -3.43101e+03 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +3.090e+146 -4.5900e+01 +3.12822e+04 /
-PLOG / +1.0000e-02 +6.1900e+08 +8.7800e-01 +1.11866e+04 /
-PLOG / +1.0000e-01 +1.2600e+47 -1.2400e+01 +8.20313e+03 /
-PLOG / +1.0000e-01 +1.1200e+14 -5.3100e-01 +1.38975e+04 /
-PLOG / +1.0000e+00 +1.3000e+23 -4.0300e+00 +5.08867e+03 /
-PLOG / +1.0000e+00 +2.0700e+14 -4.0000e-01 +1.51581e+04 /
-PLOG / +1.0000e+01 +3.9400e-18 +8.8800e+00 -6.1997e+03 /
-PLOG / +1.0000e+01 +1.0200e+21 -2.2600e+00 +1.8554e+04 /
-PLOG / +1.0000e+02 +6.5800e-15 +7.8000e+00 -3.43101e+03 /
-PLOG / +1.0000e+02 +1.0500e+15 -4.8600e-01 +1.58767e+04 /
-N-C3H7O2+CH3O2=>N-C3H7O+CH3O+O2 +1.4000e+16 -1.6100e+00 +1.8600e+03 !! ESTIMATE
-N-C3H7O2+I-C3H7O2=>N-C3H7O+I-C3H7O+O2 +4.0000e+09 +0.0000e+00 +0.0000e+00 !! ref. JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458
-N-C3H7O2+CH3CO3=>N-C3H7O+CH3CO2+O2 +1.4000e+16 -1.6100e+00 +1.8600e+03
-N-C3H7O2+I-C3H7=N-C3H7O+I-C3H7O +7.0000e+12 +0.0000e+00 -1.0000e+03
-
-C3H6OOH1X3O2=C3H6OOH1X3+O2 2.853e+20 -1.626 35690.01
-C3H6OOH1X3O2=>C3KET13+OH 7.500e+10 0.000 21000.00
-C3KET13=>CH2O+CH2CHO+OH 1.000e+16 0.000 43000.00
-C4H71X3+C2H5O2=>C4H7O+C2H5O 3.800e+12 0.000 -1200.05
-C4H71X3+HO2=C4H8X2+O2 1.350e+13 -0.180 -924.00
-C4H71X3+CH3O2=>C4H7O+CH3O 9.640e+12 0.000 0.00
-C5H10X2=CH3+C4H71X3 1.00E+00 1.000 1.0
-PLOG / 1.00E-01 1.95E+49 -10.130 88028 / !FIT T: 500-2000 K ERROR: 29%
-PLOG / 1.00E+00 2.89E+36 -6.230 82675 / !FIT T: 500-2000 K ERROR: 23%
-PLOG / 1.00E+01 9.31E+25 -3.060 78067 / !FIT T: 500-2000 K ERROR: 14%
-PLOG / 1.00E+02 3.41E+19 -1.140 75145 / !FIT T: 500-2000 K ERROR: 6%
-PLOG / 1.00E+03 8.67E+16 -0.360 73943 / !FIT T: 500-2000 K ERROR: 3%
-C4H71X3+HO2=C4H71-3OOH +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 !! GOLDSMITH, C. FRANKLIN, ET AL. PROCEEDINGS OF THE COMBUSTION INSTITUTE 33.1(2011)
-PLOG / +1.00000000E-002 +1.91000000E+031 -7.23000000E+000 +1.33620000E+003 /
-PLOG / +1.00000000E-001 +6.31000000E+042 -1.03000000E+001 +5.56890000E+003 /
-PLOG / +1.00000000E+000 +1.03000000E+045 -1.06000000E+001 +7.85150000E+003 /
-PLOG / +1.00000000E+001 +2.79000000E+037 -7.92000000E+000 +6.49790000E+003 /
-PLOG / +1.00000000E+002 +1.44000000E+032 -6.01000000E+000 +6.05360000E+003 /
-C4H71X3+HO2=C4H7O+OH 1.0 1.0 1.0 !! KINETICS FROM FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325? 3346 !! QRRK ANALYSIS BY CHEMDIS *3
-PLOG / 1.000E-002 6.90E+20 -2.68 229. / !FIT FROM: 800-2000 K ERROR IN FIT: 0%
-PLOG / 1.000E-001 4.50E+22 -3.18 1760. / !FIT FROM: 800-2000 K ERROR IN FIT: 1%
-PLOG / 1.000E+000 8.61E+27 -4.63 6415. / !FIT FROM: 800-2000 K ERROR IN FIT: 2%
-PLOG / 2.000E+000 1.92E+30 -5.28 8578. / !FIT FROM: 800-2000 K ERROR IN FIT: 2%
-PLOG / 5.000E+000 5.46E+33 -6.22 11879. / !FIT FROM: 800-2000 K ERROR IN FIT: 3%
-PLOG / 1.000E+001 2.98E+36 -6.97 14600. / !FIT FROM: 800-2000 K ERROR IN FIT: 2%
-PLOG / 3.000E+001 5.58E+40 -8.14 19040. / !FIT FROM: 800-2000 K ERROR IN FIT: 2%
-PLOG / 5.000E+001 4.44E+42 -8.67 21071. / !FIT FROM: 800-2000 K ERROR IN FIT: 1%
-C4H7O=>CH3CHO+C2H3 7.940e+14 0.000 19000.00
-C4H7O=>C2H3CHO+CH3 7.940e+14 0.000 19000.00
-A-C3H5+C4H71X3=C3H6+C4H6 +1.46000e+28 -5.50000e+00 +7.41000e+03 !! ref. FRIDLYAND ET AL. J. PHYS. CHEM. A, 2013, 117, 4762-4776
-PLOG / +1.00000e+00 +4.77000e+40 -9.30000e+00 +1.24700e+04 /
-PLOG / +4.00000e+00 +3.97000e+32 -6.80000e+00 +9.18000e+03 /
-PLOG / +1.00000e+01 +1.46000e+28 -5.50000e+00 +7.41000e+03 /
-C4H71X3+O2=C4H6+HO2 1.0700 3.710 9322.0 !! A*2, J. D. DESAIN, S. J. KLIPPENSTEIN, J. A. MILLER, C. A. TAATJES, J. PHYS. CHEM. A, 107, 2003, 4415-4427
-C4H71X3+H=C4H6+H2 +3.16000e+13 +0.00000e+00 +0.00000e+00 !! ref. ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523(1980)
-C4H71X3+C2H5=C4H6+C2H6 +3.98000e+12 +0.00000e+00 +0.00000e+00 !! ref. EDELSON AND ALLARA, 1980
-C4H71X3+C2H3=C4H6+C2H4 +3.98000e+12 +0.00000e+00 +0.00000e+00 !! ref. EDELSON AND ALLARA, 1980
-C4H71X3+O=C2H3CHO+CH3 6.030e+13 0.000 0.00 !! ESTIMATE
-C4H71X3=C4H71X1 2.87E-10 6.260 48480 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.14E+10 -0.950 51020 /
-PLOG / 1.00E-02 4.40E+02 -3.110 32850 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 33.5%, 98.9%
-PLOG / 1.00E-01 4.09E+10 -0.660 53130 /
-PLOG / 1.00E-01 3.16E+06 -1.820 42970 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 48.1%, 114.7%
-PLOG / 1.00E+00 3.97E-05 4.456 51448 /
-PLOG / 1.00E+00 4.49E+18 -3.025 57513 / !REFIT, 500-1300K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 0%, MAX = 1% @500K
-PLOG / 1.00E+01 9.50E+11 0.552 74587 /
-PLOG / 1.00E+01 3.69E-17 8.272 46189 / !REFIT, 500-1400K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 2% @500K
-PLOG / 1.00E+02 4.19E-04 4.614 54360 /
-PLOG / 1.00E+02 1.05E+18 -2.279 60180 / !REFIT, 500-1600K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 0%, MAX = 2% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+00 -6.76E-04 3.520 45810 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+00 2.12E-14 7.020 43230 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 69.5%, 325.0%
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -1.10E-18 8.320 41440 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 6.04E-29 11.730 38830 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 118.0%, 623.3%
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -1.37E-05 4.680 47700 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 3.79E-11 6.520 46280 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 69.3%, 327.8%
-
-C4H71X3=C4H71X2 3.52E-24 10.340 40730 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 6.71E+67 -18.330 75320 /
-PLOG / 1.00E-02 8.61E+07 -1.120 48400 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 2.7%, 6.3%
-PLOG / 1.00E-01 1.77E+45 -10.970 68510 /
-PLOG / 1.00E-01 6.98E-57 -40.390 -172500 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 18.1%, 58.1%
-PLOG / 1.00E+00 5.95E-04 4.110 51300 /
-PLOG / 1.00E+00 3.86E-11 1.410 30310 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 102.8%, 416.9%
-PLOG / 1.00E+01 1.06E+58 -13.720 85230 /
-PLOG / 1.00E+01 5.47E+59 -14.350 81800 / ! FIT BTW. 400 AND 1500 K WITH MAE OF 12.8%, 32.5%
-PLOG / 1.00E+02 1.02E-17 8.580 46070 /
-PLOG / 1.00E+02 8.63E-33 4.900 10010 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 119.7%, 507.5%
-
-!REFIT DUE TO NEGATIVE TOTAL RATES, HPL ALSO AVAILABLE
-!HPL!C4H71-3=C4H71-4 1.07E+07 2.010 46280 !! METHOD 1 HPL LI JPCA 121 (2017) 7433-7445
-C4H71X3=C4H71X4 3.96E-01 3.890 39420 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.10E+10 0.230 41920 /
-PLOG / 1.00E-02 2.81E+03 -2.230 23660 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 41.3%, 133.2%
-PLOG / 1.00E-01 1.92E+43 -9.840 56110 /
-PLOG / 1.00E-01 1.15E+12 0.190 49609 / !REFIT, 400-1300K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 8%, MAX = 105% @400K
-PLOG / 1.00E+00 7.94E+27 -4.130 62786 /
-PLOG / 1.00E+00 1.74E+27 -4.707 50597 / !REFIT, 400-1500K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 4%, MAX = 62% @400K
-PLOG / 1.00E+01 2.41E+35 -7.046 55129 /
-PLOG / 1.00E+01 1.75E+00 3.814 43744 / !REFIT, 410-1700K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 10%, MAX = 127% @410K
-PLOG / 1.00E+02 8.77E+05 1.746 40926 /
-PLOG / 1.00E+02 1.53E+33 -5.729 60600 / !REFIT, 300-1900K; REFIT ABS ERROR: MEDIAN = 10%, MEAN = 12%, MAX = 78% @1900K
-!K_TOT IS NEG, 319-392K!PLOG / 1.00E-01 -5.39E+06 0.990 37400 /
-!K_TOT IS NEG, 319-392K!PLOG / 1.00E-01 2.22E-04 4.470 34960 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 44.6%, 207.5%
-!K_TOT IS NEG, 336-381K!PLOG / 1.00E+00 -4.39E+06 1.140 37710 /
-!K_TOT IS NEG, 336-381K!PLOG / 1.00E+00 2.64E-04 4.560 35280 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 54.9%, 270.4%
-!K_TOT IS NEG, 327-403K!PLOG / 1.00E+01 -7.59E+06 1.150 38280 /
-!K_TOT IS NEG, 327-403K!PLOG / 1.00E+01 2.07E-05 5.010 35500 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 63.2%, 321.5%
-!K_TOT IS NEG, 1988-3500K!PLOG / 1.00E+02 -1.56E+02 3.780 52670 /
-!K_TOT IS NEG, 1988-3500K!PLOG / 1.00E+02 3.93E-09 6.480 37270 / ! FIT BTW. 298 AND 1900 K WITH MAE OF 53.1%, 288.7%
-
-C4H71X3=C4H72-2 2.94E-04 4.510 51070 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 9.25E+62 -17.320 71640 /
-PLOG / 1.00E-02 6.90E+09 -2.040 46740 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 1.7%, 3.7%
-PLOG / 1.00E-01 7.09E+14 -2.100 54470 /
-PLOG / 1.00E-01 5.99E+07 -4.660 35140 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 43.7%, 126.5%
-PLOG / 1.00E+00 2.18E+09 0.090 54600 /
-PLOG / 1.00E+00 2.20E+02 -2.640 34510 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 53.2%, 185.6%
-PLOG / 1.00E+01 1.22E+01 3.121 55462 /
-PLOG / 1.00E+01 1.07E+21 -3.338 60597 / !REFIT, 500-1400K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 0%, MAX = 1% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -9.37E+04 1.350 50780 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 7.00E-08 5.380 47740 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 78.1%, 367.7%
-PLOG / 1.00E+02 8.93E-19 7.850 42080 /
-PLOG / 1.00E+02 6.19E+45 -9.970 75880 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 10.4%, 26.7%
-
-
-!REFIT 100 ATM DUE TO NEGATIVE TOTAL RATES
-C4H71X4=C4H71X1 1.80E-60 20.260 9943 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.06E-22 5.570 13590 /
-PLOG / 1.00E-02 1.90E+62 -17.400 58210 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 1.2%, 2.6%
-PLOG / 1.00E-01 2.32E-71 -12.630 -115100 /
-PLOG / 1.00E-01 6.90E+31 -7.710 47710 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 25.3%, 102.4%
-PLOG / 1.00E+00 2.90E-87 -1.680 -102000 /
-PLOG / 1.00E+00 1.20E+61 -15.850 66040 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 3.2%, 9.7%
-PLOG / 1.00E+01 2.51E-22 9.402 33903 /
-PLOG / 1.00E+01 7.32E+13 -4.568 28796 / !REFIT, 400-1400K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 4%, MAX = 11% @400K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -7.06E-28 10.570 24450 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 1.11E-38 14.010 20940 / ! FIT BTW. 400 AND 1400 K WITH MAE OF 183.5%, 759.3%
-PLOG / 1.00E+02 2.07E+06 0.319 41872 /
-PLOG / 1.00E+02 2.59E-48 17.090 22755 / !REFIT, 550-1600K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 2%, MAX = 14% @550K
-!K_TOT IS NEG, 405-508K!PLOG / 1.00E+02 -8.24E-56 18.670 10090 /
-!K_TOT IS NEG, 405-508K!PLOG / 1.00E+02 2.51E-66 22.070 7031 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 159.8%, 814.0%
-
-C4H71X4=C4H71X2 7.91E-39 14.360 16840 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.91E+15 -2.960 35190 /
-PLOG / 1.00E-02 1.65E-10 -11.130 -29160 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 42.4%, 98.3%
-PLOG / 1.00E-01 1.93E-50 -5.260 -65330 /
-PLOG / 1.00E-01 3.60E+43 -10.930 49480 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 12.9%, 36.7%
-PLOG / 1.00E+00 7.13E-19 8.120 25860 /
-PLOG / 1.00E+00 3.52E-38 1.910 -24960 / ! FIT BTW. 300 AND 1400 K WITH MAE OF 126.0%, 487.2%
-PLOG / 1.00E+01 8.09E+63 -15.800 67750 /
-PLOG / 1.00E+01 1.30E+29 -6.190 45710 / ! FIT BTW. 400 AND 1500 K WITH MAE OF 1.9%, 4.9%
-PLOG / 1.00E+02 3.13E-52 0.830 -48250 /
-PLOG / 1.00E+02 4.14E+23 -3.730 47680 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 28.1%, 75.1%
-
-C4H71X4=C4H72-2 1.97E-51 17.520 12760 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.11E-38 12.350 12340 /
-PLOG / 1.00E-02 1.30E-41 11.200 3221 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 99.3%, 229.7%
-PLOG / 1.00E-01 1.29E+01 -2.020 16220 /
-PLOG / 1.00E-01 2.03E+63 -17.340 61430 / ! FIT BTW. 400 AND 1200 K WITH MAE OF 1.7%, 2.9%
-PLOG / 1.00E+00 2.27E+63 -16.690 66090 /
-PLOG / 1.00E+00 7.23E+45 -18.650 15380 / ! FIT BTW. 500 AND 1300 K WITH MAE OF 1.5%, 2.9%
-PLOG / 1.00E+01 1.86E-77 25.280 1647 /
-PLOG / 1.00E+01 2.00E-82 23.300 -13980 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 148.4%, 741.5%
-PLOG / 1.00E+02 8.47E+58 -14.160 76880 /
-PLOG / 1.00E+02 5.10E-60 18.260 -324 / ! FIT BTW. 400 AND 1600 K WITH MAE OF 0.8%, 1.8%
-
-C4H72-2=C4H71X1 6.62E+13 -1.630 51300 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 5.52E+30 -8.790 46110 /
-PLOG / 1.00E-02 0.00E+00 0.000 0 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 34.1%, 57.0%
-PLOG / 1.00E-01 1.73E+53 -15.300 55910 /
-PLOG / 1.00E-01 3.86E+46 -16.280 43060 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 109.2%, 602.5%
-PLOG / 1.00E+00 7.55E+47 -12.970 57420 /
-PLOG / 1.00E+00 4.02E+40 -14.250 42670 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 24.5%, 75.5%
-PLOG / 1.00E+01 1.40E+25 -5.510 52450 /
-PLOG / 1.00E+01 5.21E+17 -6.270 39970 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 64.3%, 443.1%
-PLOG / 1.00E+02 1.50E+23 -4.360 56150 /
-PLOG / 1.00E+02 2.20E+11 -4.930 36570 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 27.0%, 85.9%
-
-C4H72-2=C4H71X2 7.46E+16 -2.390 53370 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 4.56E+93 -27.660 68600 /
-PLOG / 1.00E-02 0.00E+00 0.000 0 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 2353.7%, 11182.1%
-PLOG / 1.00E-01 6.30E+49 -14.140 55020 /
-PLOG / 1.00E-01 3.25E+42 -14.800 42740 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 24.8%, 74.6%
-PLOG / 1.00E+00 1.27E+35 -8.800 59000 /
-PLOG / 1.00E+00 5.67E+38 -10.190 53900 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 37.4%, 193.2%
-PLOG / 1.00E+01 1.12E+80 -21.700 78790 /
-PLOG / 1.00E+01 2.53E+23 -5.010 51850 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 6.1%, 13.0%
-PLOG / 1.00E+02 1.73E+55 -13.600 73580 /
-PLOG / 1.00E+02 1.78E+14 -2.130 50410 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 11.5%, 52.8%
-
-
-C4H71X1=C4H6+H 3.61E-01 3.740 35980 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 7.76E+65 -17.580 51330 /
-PLOG / 1.00E-02 1.57E+31 -7.210 36580 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 0.7%, 1.2%
-PLOG / 1.00E-01 1.63E+38 -8.720 42900 /
-PLOG / 1.00E-01 2.47E+29 -9.680 27310 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 14.0%, 31.0%
-PLOG / 1.00E+00 1.52E+57 -13.980 55430 /
-PLOG / 1.00E+00 2.81E+17 -2.530 36250 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.7%, 3.9%
-PLOG / 1.00E+01 6.10E+48 -11.040 56360 /
-PLOG / 1.00E+01 1.01E+09 0.120 35030 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 3.5%, 9.7%
-PLOG / 1.00E+02 7.91E+02 2.800 38250 /
-PLOG / 1.00E+02 2.42E-04 1.050 22360 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 37.4%, 138.0%
-
-C4H71X2=C4H6+H 1.57E+01 3.390 40040 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.50E+67 -17.990 54990 /
-PLOG / 1.00E-02 4.90E+34 -8.180 41020 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.8%, 1.8%
-PLOG / 1.00E-01 1.50E+39 -8.880 46600 /
-PLOG / 1.00E-01 1.62E+31 -10.050 31510 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 13.9%, 32.6%
-PLOG / 1.00E+00 1.43E+58 -14.070 59640 /
-PLOG / 1.00E+00 3.42E+23 -4.350 41360 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.1%, 5.6%
-PLOG / 1.00E+01 1.80E+16 -1.220 44380 /
-PLOG / 1.00E+01 7.94E+09 -3.100 28430 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 34.6%, 121.7%
-PLOG / 1.00E+02 4.66E+00 3.667 42080 /
-PLOG / 1.00E+02 5.95E+16 -1.541 46155 / !REFIT, 500-1700K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 0%, MAX = 1% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -8.45E+05 1.530 38500 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 1.28E-05 5.160 35940 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 52.3%, 236.7%
-
-C4H71X3=C4H6+H 4.52E+17 -0.980 50560 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.38E+68 -16.660 70610 /
-PLOG / 1.00E-02 4.87E+41 -9.360 54930 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.3%, 5.8%
-PLOG / 1.00E-01 2.04E+65 -15.470 71850 /
-PLOG / 1.00E-01 2.09E+35 -7.160 53670 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 3.6%, 9.4%
-PLOG / 1.00E+00 1.25E+62 -14.200 73200 /
-PLOG / 1.00E+00 7.81E+29 -5.280 52600 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 4.9%, 13.8%
-PLOG / 1.00E+01 1.06E+60 -13.270 75740 /
-PLOG / 1.00E+01 5.46E+24 -3.520 51550 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 5.2%, 19.3%
-PLOG / 1.00E+02 1.33E+52 -10.750 74350 /
-PLOG / 1.00E+02 1.59E+19 -1.670 50220 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 5.9%, 16.0%
-
-C4H71X4=C4H6+H 1.54E+13 -0.050 35640 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 6.57E+61 -15.340 53510 /
-PLOG / 1.00E-02 2.48E+31 -6.490 38630 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.9%, 2.1%
-PLOG / 1.00E-01 2.61E+55 -13.050 53200 /
-PLOG / 1.00E-01 1.57E+29 -5.700 38290 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.4%, 3.7%
-PLOG / 1.00E+00 1.85E+50 -11.210 53290 /
-PLOG / 1.00E+00 1.20E+24 -3.930 37290 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.7%, 6.1%
-PLOG / 1.00E+01 5.76E+44 -9.320 53140 /
-PLOG / 1.00E+01 2.75E+19 -2.340 36360 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 3.8%, 9.6%
-PLOG / 1.00E+02 1.91E+29 -4.640 45960 /
-PLOG / 1.00E+02 6.41E+20 -2.840 36540 / ! FIT BTW. 298 AND 1900 K WITH MAE OF 5.3%, 12.9%
-
-C4H72-2=C4H6+H 3.58E+05 1.990 43830 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 6.33E+68 -18.900 57110 /
-PLOG / 1.00E-02 1.18E+33 -8.070 42060 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.4%
-PLOG / 1.00E-01 3.54E+62 -16.350 58140 /
-PLOG / 1.00E-01 2.25E+29 -6.510 43390 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.9%, 1.7%
-PLOG / 1.00E+00 7.02E+56 -14.030 59840 /
-PLOG / 1.00E+00 1.28E+23 -4.290 43630 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.4%, 3.4%
-PLOG / 1.00E+01 7.24E+49 -11.430 61450 /
-PLOG / 1.00E+01 1.58E+16 -2.050 43090 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.5%, 7.0%
-PLOG / 1.00E+02 1.77E+41 -8.450 62520 /
-PLOG / 1.00E+02 1.08E+03 2.170 40760 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 6.1%, 14.0%
-
-C4H71X1=C4H6-1+H 1.23E+24 -3.240 40350 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 4.99E+77 -20.950 56750 /
-PLOG / 1.00E-02 7.06E+44 -10.920 42790 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 0.5%, 1.0%
-PLOG / 1.00E-01 3.87E+73 -19.150 57240 /
-PLOG / 1.00E-01 3.92E+40 -9.250 42500 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.4%
-PLOG / 1.00E+00 3.34E+65 -16.200 56480 /
-PLOG / 1.00E+00 3.24E+35 -7.440 41670 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.0%, 2.4%
-PLOG / 1.00E+01 9.73E+56 -13.200 55500 /
-PLOG / 1.00E+01 8.54E+32 -6.510 41260 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.7%, 4.1%
-PLOG / 1.00E+02 4.02E+50 -10.950 55410 /
-PLOG / 1.00E+02 3.18E+26 -4.300 39980 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.7%, 7.8%
-
-C4H71X2=C4H6-1+H 1.05E+23 -2.780 42210 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.64E+79 -21.280 59750 /
-PLOG / 1.00E-02 1.09E+44 -10.540 44760 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E-01 2.70E+69 -17.670 58230 /
-PLOG / 1.00E-01 2.70E+40 -9.080 44590 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+00 3.17E+63 -15.360 58530 /
-PLOG / 1.00E+00 8.59E+34 -7.120 43700 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.2%, 2.7%
-PLOG / 1.00E+01 1.13E+56 -12.700 58120 /
-PLOG / 1.00E+01 3.35E+31 -5.910 43130 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.3%, 5.3%
-PLOG / 1.00E+02 1.16E+50 -10.590 58330 /
-PLOG / 1.00E+02 1.58E+25 -3.730 41850 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 3.5%, 9.0%
-
-C4H71X3=C4H6-1+H 7.84E+20 -2.200 74760 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.97E+68 -18.310 82430 /
-PLOG / 1.00E-02 2.53E+47 -12.190 71710 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 1.7%, 5.7%
-PLOG / 1.00E-01 2.14E+70 -18.140 86840 /
-PLOG / 1.00E-01 1.46E+47 -11.570 74450 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.2%, 5.4%
-PLOG / 1.00E+00 3.54E+70 -17.550 91640 /
-PLOG / 1.00E+00 9.54E+38 -8.670 74450 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 4.0%, 8.1%
-PLOG / 1.00E+01 6.60E+40 -8.370 80870 /
-PLOG / 1.00E+01 1.78E+34 -9.870 65370 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 38.5%, 120.3%
-PLOG / 1.00E+02 1.16E+45 -9.140 88980 /
-PLOG / 1.00E+02 5.89E+35 -8.120 74690 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 18.1%, 41.6%
-
-C4H71X4=C4H6-1+H 1.72E-02 4.090 46710 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 5.01E+60 -16.550 61710 /
-PLOG / 1.00E-02 3.15E+27 -6.670 47770 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 0.9%, 1.9%
-PLOG / 1.00E-01 7.69E+69 -18.610 68640 /
-PLOG / 1.00E-01 3.88E+24 -5.040 49570 / ! FIT BTW. 300 AND 1300 K WITH MAE OF 3.2%, 9.1%
-PLOG / 1.00E+00 2.98E+62 -15.650 70000 /
-PLOG / 1.00E+00 4.44E+05 0.970 44360 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 4.8%, 11.4%
-PLOG / 1.00E+01 5.69E-29 11.030 31740 /
-PLOG / 1.00E+01 2.00E+52 -12.040 70470 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 8.7%, 21.9%
-PLOG / 1.00E+02 5.90E-36 12.850 29290 /
-PLOG / 1.00E+02 4.07E+40 -8.180 69840 / ! FIT BTW. 300 AND 1900 K WITH MAE OF 15.1%, 42.9%
-
-C4H72-2=C4H6-1+H 1.15E+12 -0.600 58630 !! LI JPCA 121 (2017) 7433-7445
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E-02 -1.38E+46 -13.680 52380 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E-02 5.51E+35 -10.180 49970 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 87.1%, 466.0%
-PLOG / 1.00E-02 1.05E+43 -12.252 55343 /
-PLOG / 1.00E-02 4.52E+00 -4.985 38682 / !REFIT, 500-1200K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 5% @500K
-PLOG / 1.00E-01 6.21E+113 -33.480 86450 /
-PLOG / 1.00E-01 4.38E+34 -9.310 53400 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 1.1%, 3.6%
-PLOG / 1.00E+00 1.42E+59 -15.890 68920 /
-PLOG / 1.00E+00 8.04E+30 -7.610 55520 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 1.9%
-PLOG / 1.00E+01 8.03E+52 -13.230 72250 /
-PLOG / 1.00E+01 3.20E+25 -5.630 57100 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.8%, 4.1%
-PLOG / 1.00E+02 2.28E+15 -1.520 60870 /
-PLOG / 1.00E+02 5.98E+08 -3.280 44890 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 34.1%, 116.0%
-
-
-C4H71X1=C4H6-2+H 1.70E+12 -0.790 51200 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 8.13E+40 -11.390 51980 /
-PLOG / 1.00E-02 2.85E+42 -12.210 45730 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 8.0%, 13.9%
-PLOG / 1.00E-01 3.12E+97 -27.480 81540 /
-PLOG / 1.00E-01 8.07E+53 -15.430 51480 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 10.8%, 24.1%
-PLOG / 1.00E+00 2.26E+64 -17.440 63890 /
-PLOG / 1.00E+00 5.66E+30 -7.470 48550 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 2.6%
-PLOG / 1.00E+01 1.60E+54 -13.690 65430 /
-PLOG / 1.00E+01 3.97E+23 -5.070 49320 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.7%, 4.6%
-PLOG / 1.00E+02 3.58E+15 -1.720 53480 /
-PLOG / 1.00E+02 9.91E+08 -3.540 37310 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 35.1%, 118.3%
-
-
-C4H71X2=C4H6-2+H 1.33E+12 -0.610 55410 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 9.98E+45 -13.190 50970 /
-PLOG / 1.00E-02 3.32E+37 -13.380 38870 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 25.1%, 116.0%
-PLOG / 1.00E-01 3.66E+69 -19.560 65740 /
-PLOG / 1.00E-01 6.93E+37 -10.080 51160 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 1.3%, 2.6%
-PLOG / 1.00E+00 3.70E+63 -16.990 68120 /
-PLOG / 1.00E+00 4.50E+30 -7.320 52610 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.4%, 3.1%
-PLOG / 1.00E+01 1.03E+55 -13.720 70640 /
-PLOG / 1.00E+01 8.58E+23 -5.070 53500 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.8%, 6.1%
-PLOG / 1.00E+02 3.72E+11 -0.408 55658 / !REFIT, 500-1700K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 9% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -1.67E+17 -2.610 53760 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 2.48E+06 1.030 51230 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 48.1%, 175.5%
-
-C4H71X3=C4H6-2+H 1.86E+23 -3.080 72400 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 3.10E+66 -17.770 79730 /
-PLOG / 1.00E-02 3.96E+45 -11.820 68480 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 1.2%, 2.7%
-PLOG / 1.00E-01 2.55E+67 -17.370 83300 /
-PLOG / 1.00E-01 5.12E+47 -12.050 71290 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 1.7%, 3.9%
-PLOG / 1.00E+00 1.21E+67 -16.680 87150 /
-PLOG / 1.00E+00 1.66E+42 -9.970 71930 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 3.3%, 8.3%
-PLOG / 1.00E+01 2.75E+36 -7.277 75142 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 10% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -4.00E+42 -9.610 73610 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 1.65E+32 -6.120 71170 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 46.8%, 172.8%
-PLOG / 1.00E+02 5.75E+26 -4.040 75100 /
-PLOG / 1.00E+02 1.22E+20 -5.080 60940 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 45.9%, 179.4%
-
-C4H71X4=C4H6-2+H 4.76E+08 0.750 54420 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.03E+54 -14.740 58370 /
-PLOG / 1.00E-02 5.89E-14 5.210 30070 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 1.0%, 2.5%
-PLOG / 1.00E-01 9.12E+11 -1.238 44794 / !REFIT, 500-1300K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 8% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E-01 -4.42E+13 -2.210 40830 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E-01 3.10E+03 1.160 38270 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 61.2%, 217.7%
-PLOG / 1.00E+00 4.47E-48 -20.800 -104800 /
-PLOG / 1.00E+00 1.94E+48 -11.670 63990 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 12.2%, 34.6%
-PLOG / 1.00E+01 1.05E-79 24.470 6153 /
-PLOG / 1.00E+01 6.54E+53 -12.720 73290 / ! FIT BTW. 300 AND 1700 K WITH MAE OF 6.5%, 21.6%
-PLOG / 1.00E+02 7.81E-47 15.220 21350 /
-PLOG / 1.00E+02 3.76E+52 -11.830 80920 / ! FIT BTW. 400 AND 1900 K WITH MAE OF 6.3%, 26.3%
-
-C4H72-2=C4H6-2+H 2.90E+24 -3.270 40240 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.49E+78 -20.830 57360 /
-PLOG / 1.00E-02 2.08E+44 -10.540 42790 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E-01 7.14E+70 -18.100 56490 /
-PLOG / 1.00E-01 3.98E+40 -9.110 42450 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 2.22E+63 -15.380 55730 /
-PLOG / 1.00E+00 1.02E+37 -7.830 41880 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.0%, 2.1%
-PLOG / 1.00E+01 2.13E+57 -13.190 55660 /
-PLOG / 1.00E+01 1.40E+33 -6.470 41200 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.9%, 4.4%
-PLOG / 1.00E+02 2.60E+51 -11.110 55650 /
-PLOG / 1.00E+02 1.11E+27 -4.370 39960 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.8%, 8.3%
-
-
-C4H71X1=C4H612+H 1.68E+06 1.480 43410 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.10E+73 -20.720 57710 /
-PLOG / 1.00E-02 3.29E+39 -10.460 43670 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 0.6%, 1.0%
-PLOG / 1.00E-01 3.37E+69 -18.960 59620 /
-PLOG / 1.00E-01 2.81E+35 -8.700 44820 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.4%
-PLOG / 1.00E+00 3.27E+61 -15.860 60630 /
-PLOG / 1.00E+00 3.51E+26 -5.590 44340 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 2.7%
-PLOG / 1.00E+01 6.18E+51 -12.350 61460 /
-PLOG / 1.00E+01 6.46E+18 -3.110 43490 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.1%, 5.8%
-PLOG / 1.00E+02 1.52E+43 -9.320 63020 /
-PLOG / 1.00E+02 4.06E+04 1.460 40920 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 5.4%, 12.9%
-
-C4H71X2=C4H612+H 1.49E+21 -2.460 41180 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 7.94E+76 -20.750 58640 /
-PLOG / 1.00E-02 4.00E+42 -10.310 43950 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E-01 4.80E+67 -17.340 57380 /
-PLOG / 1.00E-01 5.63E+38 -8.800 43660 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.8%, 1.6%
-PLOG / 1.00E+00 4.27E+61 -15.010 57590 /
-PLOG / 1.00E+00 2.45E+33 -6.890 42770 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.2%, 2.8%
-PLOG / 1.00E+01 3.16E+54 -12.460 57300 /
-PLOG / 1.00E+01 5.26E+29 -5.600 42130 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.3%, 5.6%
-PLOG / 1.00E+02 4.10E+48 -10.390 57570 /
-PLOG / 1.00E+02 2.37E+23 -3.420 40840 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 3.6%, 8.9%
-
-C4H71X3=C4H612+H 1.64E+26 -3.530 66040 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.39E+71 -18.420 80460 /
-PLOG / 1.00E-02 8.40E+49 -12.300 68860 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 1.3%, 2.2%
-PLOG / 1.00E-01 1.10E+70 -17.420 82330 /
-PLOG / 1.00E-01 1.06E+49 -11.700 69440 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.1%, 4.4%
-PLOG / 1.00E+00 1.61E+68 -16.360 84710 /
-PLOG / 1.00E+00 7.87E+41 -9.160 68260 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 3.3%, 10.6%
-PLOG / 1.00E+01 5.61E+64 -14.890 86800 /
-PLOG / 1.00E+01 8.06E+34 -6.720 66940 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 5.4%, 16.8%
-PLOG / 1.00E+02 1.80E+60 -13.200 88730 /
-PLOG / 1.00E+02 1.13E+27 -4.060 65240 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 6.1%, 20.5%
-
-C4H71X4=C4H612+H 4.79E+23 -3.060 58010 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 8.01E+68 -18.410 63360 /
-PLOG / 1.00E-02 8.94E+41 -10.290 51530 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.8%, 1.4%
-PLOG / 1.00E-01 2.92E+66 -16.960 66110 /
-PLOG / 1.00E-01 3.54E+38 -8.810 52650 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.0%, 2.2%
-PLOG / 1.00E+00 8.00E+60 -14.690 68350 /
-PLOG / 1.00E+00 4.14E+32 -6.830 52460 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.3%, 4.8%
-PLOG / 1.00E+01 2.10E+56 -12.840 71690 /
-PLOG / 1.00E+01 5.01E+19 -2.690 50080 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 7.5%, 16.0%
-PLOG / 1.00E+02 2.23E+60 -13.470 82620 /
-PLOG / 1.00E+02 1.24E+18 -1.870 53000 / ! FIT BTW. 400 AND 1900 K WITH MAE OF 3.8%, 12.2%
-
-C4H72-2=C4H612+H 1.50E+25 -3.610 43810 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.14E+85 -23.560 62670 /
-PLOG / 1.00E-02 4.34E+44 -11.070 45480 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E-01 9.99E+72 -19.160 59650 /
-PLOG / 1.00E-01 2.26E+42 -9.970 45760 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.2%
-PLOG / 1.00E+00 5.17E+65 -16.390 59160 /
-PLOG / 1.00E+00 6.11E+37 -8.260 45210 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.0%, 2.2%
-PLOG / 1.00E+01 4.33E+58 -13.780 58950 /
-PLOG / 1.00E+01 4.50E+34 -7.130 44750 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.7%, 4.1%
-PLOG / 1.00E+02 8.62E+52 -11.690 59450 /
-PLOG / 1.00E+02 2.73E+27 -4.640 43320 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.9%, 8.2%
-
-
-C4H71X1=C2H4+C2H3 4.59E+01 3.010 44450 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 4.61E+73 -20.430 56280 /
-PLOG / 1.00E-02 1.69E+41 -10.560 42610 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E-01 2.52E+71 -19.160 59480 /
-PLOG / 1.00E-01 2.79E+37 -8.960 44750 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 4.00E+63 -16.190 61630 /
-PLOG / 1.00E+00 5.39E+27 -5.690 44970 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.2%, 2.6%
-PLOG / 1.00E+01 1.26E+54 -12.810 63950 /
-PLOG / 1.00E+01 1.82E+17 -2.490 44160 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.6%, 7.7%
-PLOG / 1.00E+02 1.00E+05 2.080 46810 /
-PLOG / 1.00E+02 5.63E-02 0.200 30760 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 42.1%, 159.1%
-
-C4H71X2=C2H4+C2H3 1.80E+05 2.120 42300 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 6.48E+69 -18.980 56580 /
-PLOG / 1.00E-02 2.82E+37 -9.190 42750 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.8%, 1.6%
-PLOG / 1.00E-01 1.73E+64 -16.620 57990 /
-PLOG / 1.00E-01 2.56E+34 -7.910 43970 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.8%, 1.9%
-PLOG / 1.00E+00 6.65E+59 -14.710 60560 /
-PLOG / 1.00E+00 2.73E+28 -5.880 43950 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.7%, 4.8%
-PLOG / 1.00E+01 5.34E+54 -12.690 63430 /
-PLOG / 1.00E+01 3.61E+16 -2.040 42070 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 5.1%, 11.1%
-PLOG / 1.00E+02 3.75E+08 1.190 44610 /
-PLOG / 1.00E+02 5.93E+02 -0.290 30580 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 41.1%, 162.2%
-
-
-C4H71X3=C2H4+C2H3 7.78E+12 0.510 62470 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 5.65E+72 -18.320 77820 /
-PLOG / 1.00E-02 1.83E+49 -11.650 65410 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.4%, 8.5%
-PLOG / 1.00E-01 2.53E+70 -17.140 80550 /
-PLOG / 1.00E-01 3.08E+42 -9.350 65160 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 4.1%, 13.7%
-PLOG / 1.00E+00 5.29E+69 -16.520 84900 /
-PLOG / 1.00E+00 3.50E+29 -5.140 63060 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 7.5%, 21.4%
-PLOG / 1.00E+01 9.81E+26 -3.773 66342 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 11% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -2.34E+33 -6.180 64780 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 3.16E+22 -2.540 62170 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 54.7%, 191.3%
-PLOG / 1.00E+02 3.70E+06 2.130 59010 /
-PLOG / 1.00E+02 3.75E+73 -16.820 100900 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 14.4%, 43.4%
-
-
-!! C4H71X4=>C2H4+C2H3 8.766e+12 -0.220 36289.91
-C4H71X4=C2H4+C2H3 5.48E+20 -2.150 42070 !! LI JPCA 121 (2017) 7433-7445
-!! PLOG / 1.00E-02 3.97E+70 -18.280 58550 /
-!! PLOG / 1.00E-02 6.59E+40 -9.380 45010 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.6%
-!! PLOG / 1.00E-01 6.16E+62 -15.380 57930 /
-!! PLOG / 1.00E-01 1.01E+38 -8.300 44770 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.0%, 2.5%
-!! PLOG / 1.00E+00 3.18E+57 -13.380 58360 /
-!! PLOG / 1.00E+00 4.58E+33 -6.760 44040 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 1.9%, 4.6%
-!! PLOG / 1.00E+01 1.48E+52 -11.450 58760 /
-!! PLOG / 1.00E+01 8.26E+27 -4.770 42910 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 2.9%, 8.8%
-!! PLOG / 1.00E+02 1.69E+47 -9.720 59520 /
-!! PLOG / 1.00E+02 2.33E+22 -2.880 41750 / ! FIT BTW. 298 AND 1900 K WITH MAE OF 3.5%, 11.0%
-PLOG / 1.00E-02 7.940E+70 -18.280 58550 / !! A*2
-PLOG / 1.00E-02 1.318E+41 -9.380 45010 / !! A*2 ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.6%
-PLOG / 1.00E-01 1.232E+63 -15.380 57930 / !! A*2
-PLOG / 1.00E-01 2.020E+38 -8.300 44770 / !! A*2 ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.0%, 2.5%
-PLOG / 1.00E+00 6.360E+57 -13.380 58360 / !! A*2
-PLOG / 1.00E+00 9.160E+33 -6.760 44040 / !! A*2 ! FIT BTW. 298 AND 1500 K WITH MAE OF 1.9%, 4.6%
-PLOG / 1.00E+01 2.960E+52 -11.450 58760 / !! A*2
-PLOG / 1.00E+01 1.652E+28 -4.770 42910 / !! A*2 ! FIT BTW. 298 AND 1700 K WITH MAE OF 2.9%, 8.8%
-PLOG / 1.00E+02 3.380E+47 -9.720 59520 / !! A*2
-PLOG / 1.00E+02 4.660E+22 -2.880 41750 / !! A*2 ! FIT BTW. 298 AND 1900 K WITH MAE OF 3.5%, 11.0%
-
-C4H72-2=C2H4+C2H3 1.51E+05 1.970 51050 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.50E+77 -21.990 62950 /
-PLOG / 1.00E-02 5.63E+38 -10.150 46720 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.8%, 1.4%
-PLOG / 1.00E-01 6.65E+67 -18.310 63220 /
-PLOG / 1.00E-01 5.12E+36 -8.990 49370 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 3.74E+60 -15.420 65360 /
-PLOG / 1.00E+00 1.52E+30 -6.590 50730 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 2.3%
-PLOG / 1.00E+01 4.86E+52 -12.460 68140 /
-PLOG / 1.00E+01 1.61E+21 -3.720 50750 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.3%, 6.0%
-PLOG / 1.00E+02 3.20E+08 1.040 53340 /
-PLOG / 1.00E+02 7.24E+01 -0.700 37290 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 37.8%, 138.5%
-
-
-
-C4H71X1=C2H5+C2H2 1.83E+23 -2.800 36830 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.02E+75 -19.590 53540 /
-PLOG / 1.00E-02 1.13E+43 -9.940 39680 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 0.6%, 0.9%
-PLOG / 1.00E-01 9.89E+70 -17.940 54010 /
-PLOG / 1.00E-01 1.17E+38 -8.140 38920 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 5.33E+62 -15.020 52920 /
-PLOG / 1.00E+00 2.29E+34 -6.840 38250 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 2.6%
-PLOG / 1.00E+01 2.91E+55 -12.490 52140 /
-PLOG / 1.00E+01 2.64E+31 -5.810 37730 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.8%, 4.5%
-PLOG / 1.00E+02 1.05E+49 -10.290 51620 /
-PLOG / 1.00E+02 9.18E+25 -3.930 36620 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.7%, 8.0%
-
-C4H71X2=C2H5+C2H2 9.96E+11 -0.450 56120 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.86E+44 -12.280 51340 /
-PLOG / 1.00E-02 3.97E+37 -12.710 40880 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 13.7%, 39.2%
-PLOG / 1.00E-01 2.62E+78 -22.090 69670 /
-PLOG / 1.00E-01 1.95E+41 -10.910 52920 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 1.7%, 3.5%
-PLOG / 1.00E+00 1.62E+71 -19.170 71660 /
-PLOG / 1.00E+00 1.52E+32 -7.550 54070 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.5%, 6.5%
-PLOG / 1.00E+01 6.03E+59 -15.010 73370 /
-PLOG / 1.00E+01 9.33E+18 -3.230 53200 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 3.8%, 7.9%
-PLOG / 1.00E+02 1.87E+10 -0.193 56256 /
-PLOG / 1.00E+02 1.86E+11 -0.203 56271 / !REFIT, 500-1700K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 2%, MAX = 9% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -1.28E+17 -2.440 54500 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 2.33E+06 1.170 51980 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 50.5%, 168.0%
-
-!REFIT 100 ATM DUE TO NEGATIVE TOTAL RATES
-C4H71X3=C2H5+C2H2 5.61E+22 -2.790 73270 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 5.22E+66 -17.560 80420 /
-PLOG / 1.00E-02 1.65E+55 -14.700 72220 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.1%, 6.6%
-PLOG / 1.00E-01 3.55E+69 -17.800 84960 /
-PLOG / 1.00E-01 5.00E+51 -13.080 73690 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.0%, 5.6%
-PLOG / 1.00E+00 4.77E+69 -17.260 89310 /
-PLOG / 1.00E+00 8.89E+43 -10.350 73560 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 3.3%, 7.9%
-PLOG / 1.00E+01 1.04E+42 -8.740 79210 /
-PLOG / 1.00E+01 2.81E+35 -10.300 63500 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 39.8%, 131.8%
-PLOG / 1.00E+02 3.01E+26 -3.872 75411 / !REFIT, 300-2000K; REFIT ABS ERROR: MEDIAN = 30%, MEAN = 41%, MAX = 304% @300K
-!K_TOT IS NEG, 2107-3500K!PLOG / 1.00E+02 -5.31E+31 -4.510 96530 /
-!K_TOT IS NEG, 2107-3500K!PLOG / 1.00E+02 1.29E+11 0.850 69540 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 42.7%, 121.3%
-
-C4H71X4=C2H5+C2H2 5.89E+10 0.280 56560 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.77E+51 -13.610 57770 /
-PLOG / 1.00E-02 4.75E+22 -9.240 31530 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 5.7%, 14.0%
-PLOG / 1.00E-01 2.91E+54 -13.900 62690 /
-PLOG / 1.00E-01 3.30E-91 -74.920 -344100 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 5.9%, 10.8%
-PLOG / 1.00E+00 1.65E-40 13.200 21890 /
-PLOG / 1.00E+00 4.22E+58 -14.540 69930 / ! FIT BTW. 300 AND 1500 K WITH MAE OF 3.6%, 9.0%
-PLOG / 1.00E+01 2.59E-06 4.840 44050 /
-PLOG / 1.00E+01 3.89E-10 3.370 31530 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 125.0%, 469.5%
-PLOG / 1.00E+02 4.46E+54 -12.300 82980 /
-PLOG / 1.00E+02 9.42E-49 15.870 21420 / ! FIT BTW. 400 AND 1900 K WITH MAE OF 6.3%, 26.4%
-
-C4H72-2=C2H5+C2H2 3.03E+14 -1.330 57990 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.08E+68 -19.960 62040 /
-PLOG / 1.00E-02 4.60E+61 -22.260 44480 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 198.7%, 1051.2%
-PLOG / 1.00E-01 6.03E+150 -44.690 99860 /
-PLOG / 1.00E-01 1.73E+35 -9.360 52460 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 1.4%, 4.8%
-PLOG / 1.00E+00 8.95E+62 -17.000 69040 /
-PLOG / 1.00E+00 4.44E+32 -8.060 54840 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.0%, 2.4%
-PLOG / 1.00E+01 2.16E+55 -13.950 71630 /
-PLOG / 1.00E+01 2.49E+27 -6.190 56320 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.8%, 4.7%
-PLOG / 1.00E+02 6.07E+17 -2.260 60260 /
-PLOG / 1.00E+02 1.73E+11 -4.110 43990 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 35.1%, 119.6%
-
-C4H71X2=C4H71X1 5.69E-22 8.72 32070.0
- PLOG/1.000E-02 7.43E+113 -33.65 74560.0/ ! fit btw. 298 and 1000 K with MAE of 1851.3%, 9254.5%
- PLOG/1.000E-01 6.55E+98 -28.65 74800.0/
- PLOG/1.000E-01 7.07E+76 -41.57 -28360.0/ ! fit btw. 400 and 1200 K with MAE of 53.8%, 130.8%
-!! PLOG/1.000E+00 -8.20E+01 0.69 33760.0/ !! no neg. A (rlanger: I didn't check the overall rate coefficient)
-!! PLOG/1.000E+00 2.77E-09 4.20 31250.0/ ! fit btw. 298 and 1300 K with MAE of 90.7%, 283.0%
- PLOG/1.000E+01 2.00E-47 -7.45 -61340.0/ !! bad EA
- PLOG/1.000E+01 1.72E+62 -16.34 68830.0/ ! fit btw. 298 and 1400 K with MAE of 8.9%, 30.4%
- PLOG/1.000E+02 1.59E+64 -20.73 48550.0/
- PLOG/1.000E+02 2.81E+54 -13.39 72010.0/ ! fit btw. 300 and 1600 K with MAE of 1.2%, 2.3%
-
-C4H71X1=P-C3H4+CH3 4.93E+12 -0.770 50710 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 3.10E+36 -9.310 56050 /
-PLOG / 1.00E-02 6.52E+40 -11.530 44360 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 24.7%, 63.1%
-PLOG / 1.00E-01 2.51E+118 -36.620 66700 /
-PLOG / 1.00E-01 2.41E+147 -41.840 108600 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 28.9%, 72.8%
-PLOG / 1.00E+00 1.94E+65 -17.520 63700 /
-PLOG / 1.00E+00 2.41E+31 -7.470 48210 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 2.5%
-PLOG / 1.00E+01 8.01E+54 -13.730 65110 /
-PLOG / 1.00E+01 2.24E+24 -5.140 48930 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.8%, 4.2%
-PLOG / 1.00E+02 1.02E+16 -1.700 52980 /
-PLOG / 1.00E+02 2.95E+09 -3.560 36690 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 35.4%, 120.0%
-
-C4H71X2=P-C3H4+CH3 4.17E+12 -0.610 54920 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 4.45E+110 -33.090 73110 /
-PLOG / 1.00E-02 5.41E-50 16.150 18300 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 71.3%, 227.2%
-PLOG / 1.00E-01 5.06E+61 -16.900 61890 /
-PLOG / 1.00E-01 2.50E+42 -11.440 51530 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 1.7%, 3.7%
-PLOG / 1.00E+00 5.69E+64 -17.160 68040 /
-PLOG / 1.00E+00 1.36E+31 -7.260 52260 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.5%, 3.1%
-PLOG / 1.00E+01 5.06E+55 -13.750 70310 /
-PLOG / 1.00E+01 7.77E+23 -4.870 52950 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.9%, 6.2%
-PLOG / 1.00E+02 2.18E+12 -0.482 55346 /
-PLOG / 1.00E+02 2.09E+10 -3.579 69970 / !REFIT, 500-1700K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 10% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -5.20E+17 -2.600 53280 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 9.37E+06 1.010 50770 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 47.1%, 171.5%
-
-C4H71X3=P-C3H4+CH3 3.38E+23 -3.010 71550 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 9.46E+66 -17.670 79000 /
-PLOG / 1.00E-02 3.27E+46 -11.900 67820 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 1.3%, 2.9%
-PLOG / 1.00E-01 1.54E+68 -17.390 82810 /
-PLOG / 1.00E-01 1.54E+48 -12.000 70570 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 1.8%, 4.2%
-PLOG / 1.00E+00 5.03E+67 -16.680 86580 /
-PLOG / 1.00E+00 1.87E+42 -9.820 71050 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 3.4%, 8.7%
-PLOG / 1.00E+01 1.32E+37 -7.317 74572 /
-PLOG / 1.00E+01 3.90E+11 -8.126 86302 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 13% @500K
-PLOG / 1.00E+02 3.12E+22 -2.639 71999 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 12% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -8.92E+43 -9.890 73080 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 2.77E+32 -6.030 70360 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 47.3%, 171.0%
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -8.76E+27 -4.740 70040 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 7.28E+17 -1.370 67600 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 59.0%, 267.3%
-
-C4H71X4=P-C3H4+CH3 3.08E+05 1.810 51690 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.82E+57 -15.390 58890 /
-PLOG / 1.00E-02 8.96E+08 -1.150 38360 / ! FIT BTW. 300 AND 1200 K WITH MAE OF 1.0%, 2.3%
-PLOG / 1.00E-01 1.74E+08 0.109 42389 /
-PLOG / 1.00E-01 2.15E+08 -1.076 42461 / !REFIT, 500-1300K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 5% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E-01 -8.37E+11 -1.500 39420 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E-01 3.79E+00 2.280 36610 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 75.8%, 268.5%
-PLOG / 1.00E+00 5.11E-42 -13.510 -73610 /
-PLOG / 1.00E+00 9.71E+48 -11.690 63620 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 12.1%, 34.9%
-PLOG / 1.00E+01 2.54E+60 -14.450 76620 /
-PLOG / 1.00E+01 3.99E+18 -3.070 50990 / ! FIT BTW. 400 AND 1700 K WITH MAE OF 1.8%, 6.7%
-PLOG / 1.00E+02 2.19E-58 18.570 14030 /
-PLOG / 1.00E+02 9.29E+52 -11.800 80270 / ! FIT BTW. 400 AND 1900 K WITH MAE OF 6.4%, 27.1%
-
-C4H72-2=P-C3H4+CH3 4.80E+23 -2.900 38120 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 4.86E+75 -19.760 55110 /
-PLOG / 1.00E-02 7.93E+42 -9.850 40820 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E-01 1.78E+69 -17.360 54580 /
-PLOG / 1.00E-01 1.13E+39 -8.440 40300 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.6%
-PLOG / 1.00E+00 6.90E+61 -14.710 53720 /
-PLOG / 1.00E+00 2.99E+36 -7.520 39890 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 2.7%
-PLOG / 1.00E+01 2.70E+56 -12.750 53740 /
-PLOG / 1.00E+01 8.32E+31 -5.940 39030 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.0%, 4.7%
-PLOG / 1.00E+02 3.05E+50 -10.690 53500 /
-PLOG / 1.00E+02 2.48E+26 -4.040 37910 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.9%, 8.0%
-
-
-
-C4H71X1=A-C3H4+CH3 7.50E+07 0.670 50490 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 1.11E+109 -32.270 73100 /
-PLOG / 1.00E-02 7.53E+41 -11.640 45620 / ! FIT BTW. 298 AND 1100 K WITH MAE OF 2.3%, 5.0%
-PLOG / 1.00E-01 2.04E+84 -24.000 67180 /
-PLOG / 1.00E-01 1.51E+39 -10.230 48420 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 1.3%, 3.0%
-PLOG / 1.00E+00 1.25E+65 -17.380 64990 /
-PLOG / 1.00E+00 3.63E+31 -7.490 49640 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 2.1%
-PLOG / 1.00E+01 4.90E+55 -13.900 67410 /
-PLOG / 1.00E+01 4.04E+22 -4.650 49630 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.1%, 5.5%
-PLOG / 1.00E+02 1.66E+11 -0.260 52850 /
-PLOG / 1.00E+02 7.62E+04 -2.180 36560 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 39.9%, 145.9%
-
-C4H71X2=A-C3H4+CH3 2.56E+19 -1.780 35440 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 2.91E+73 -19.080 53970 /
-PLOG / 1.00E-02 2.81E+38 -8.550 38490 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E-01 6.02E+62 -15.390 51860 /
-PLOG / 1.00E-01 7.08E+35 -7.620 38060 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.8%, 1.7%
-PLOG / 1.00E+00 1.02E+57 -13.290 51730 /
-PLOG / 1.00E+00 3.89E+31 -6.140 37260 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 1.4%, 3.4%
-PLOG / 1.00E+01 2.47E+51 -11.310 51640 /
-PLOG / 1.00E+01 7.17E+26 -4.500 36340 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.4%, 6.4%
-PLOG / 1.00E+02 5.58E+45 -9.380 51490 /
-PLOG / 1.00E+02 7.36E+21 -2.790 35310 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 3.4%, 8.4%
-
-C4H71X3=A-C3H4+CH3 8.49E+17 -1.350 71240 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 7.24E+72 -19.310 82050 /
-PLOG / 1.00E-02 9.90E+47 -12.050 69800 / ! FIT BTW. 298 AND 1500 K WITH MAE OF 2.7%, 9.3%
-PLOG / 1.00E-01 4.31E+70 -18.000 85150 /
-PLOG / 1.00E-01 6.67E+45 -11.010 71930 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 2.9%, 7.8%
-PLOG / 1.00E+00 6.66E+70 -17.500 90140 /
-PLOG / 1.00E+00 3.70E+34 -7.260 70830 / ! FIT BTW. 298 AND 1800 K WITH MAE OF 5.4%, 10.7%
-PLOG / 1.00E+01 1.96E+33 -6.111 75205 /
-PLOG / 1.00E+01 1.42E+12 -19.785 137723 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN = 2%, MEAN = 2%, MAX = 11% @500K
-PLOG / 1.00E+02 1.44E+20 -1.792 77813 /
-PLOG / 1.00E+02 3.05E+28 -4.577 76206 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 0%, MAX = 2% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -2.15E+40 -8.740 73830 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 4.66E+28 -4.840 71000 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 53.9%, 209.5%
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -2.49E+22 -3.100 69740 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 2.02E+12 0.270 67290 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 63.7%, 229.4%
-
-C4H71X4=A-C3H4+CH3 2.82E-09 6.060 40690 !! LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 5.03E+69 -18.940 63370 /
-PLOG / 1.00E-02 1.37E+39 -9.810 49760 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 1.9%, 6.1%
-PLOG / 1.00E-01 5.87E+72 -19.250 67740 /
-PLOG / 1.00E-01 2.59E+17 -2.620 44690 / ! FIT BTW. 300 AND 1300 K WITH MAE OF 4.8%, 15.0%
-PLOG / 1.00E+00 5.39E+53 -12.880 63970 /
-PLOG / 1.00E+00 7.57E+25 -7.650 37760 / ! FIT BTW. 400 AND 1500 K WITH MAE OF 9.0%, 22.2%
-PLOG / 1.00E+01 2.29E+05 1.880 45960 /
-PLOG / 1.00E+01 7.04E-01 -0.000 30040 / ! FIT BTW. 298 AND 1700 K WITH MAE OF 94.4%, 285.6%
-PLOG / 1.00E+02 1.03E-50 17.130 20000 /
-PLOG / 1.00E+02 7.54E+37 -7.380 65950 / ! FIT BTW. 300 AND 1900 K WITH MAE OF 16.9%, 45.3%
-
-C4H72-2=A-C3H4+CH3 1.94E+10 -0.050 56570 !! LI JPCA 121 (2017) 7433-7445
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E-02 -4.23E+41 -12.110 48750 / !OK
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E-02 4.37E+31 -8.710 46570 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 68.3%, 365.6%
-PLOG / 1.00E-02 1.24E+37 -10.257 50725 /
-PLOG / 1.00E-02 3.69E+01 -5.710 59615 / !REFIT, 500-1200K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 3% @500K
-PLOG / 1.00E-01 5.88E+82 -23.750 72380 /
-PLOG / 1.00E-01 7.21E+35 -9.480 52430 / ! FIT BTW. 298 AND 1200 K WITH MAE OF 0.8%, 2.5%
-PLOG / 1.00E+00 1.92E+61 -16.370 68720 /
-PLOG / 1.00E+00 1.20E+31 -7.520 54390 / ! FIT BTW. 298 AND 1300 K WITH MAE OF 1.1%, 2.5%
-PLOG / 1.00E+01 5.02E+53 -13.380 71520 /
-PLOG / 1.00E+01 6.52E+24 -5.380 55480 / ! FIT BTW. 298 AND 1400 K WITH MAE OF 2.0%, 5.3%
-PLOG / 1.00E+02 3.80E+13 -0.970 58840 /
-PLOG / 1.00E+02 1.53E+07 -2.810 42830 / ! FIT BTW. 298 AND 1600 K WITH MAE OF 36.2%, 128.3%
-
-C4H71X4+C2H5=C6H12X1 8.000e+12 0.000 0.00
-C4H71X4+O2=C4H6+HO2 +1.0000e+11 +0.0000e+00 +0.0000e+00 !! ref. !JET SURF 2.0, ADD 2505 KWZ
-C4H71X3+C2H5=C4H8X1+C2H4 +2.5900e+12 +0.0000e+00 -1.3100e+02 !! ref. IN ARAMCO(ESTIMATE)
-C4H71X3+CH3O=C4H8X1+CH2O +2.4100e+13 +0.0000e+00 +0.0000e+00 !! ref. IN ARAMCO(ESTIMATE)
-
-
-C6H111X3+H=C6H12X1 1.000e+14 0.00 0.00
-C6H111X3=C2H5+C4H6 +3.32412168e+26 -3.80442204e+00 +4.44978973e+04
-PLOG / +1.00000e-02 +1.19785116e+69 -1.75086009e+01 +5.72034408e+04 /
-PLOG / +1.00000e-01 +1.05806977e+64 -1.56256154e+01 +5.73772419e+04 /
-PLOG / +1.00000e+00 +7.97696504e+54 -1.25952424e+01 +5.53744948e+04 /
-PLOG / +1.00000e+01 +4.67282037e+42 -8.72898395e+00 +5.13044152e+04 /
-PLOG / +1.00000e+02 +3.32412168e+26 -3.80442204e+00 +4.44978973e+04 /
-
-!!C4H8X1+H=>SXC4H9 4.240e+11 0.510 1229.92
-C4H8X1+H=SXC4H9 +1.3700e+26 -3.7900e+00 +8.0120e+03 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +4.0700e+22 -4.5100e+00 -7.7100e+02 /
-PLOG / +1.0000e-03 +3.5200e+12 -2.1500e+00 +1.4660e+03 /
-PLOG / +1.0000e-02 +3.9000e+24 -4.7800e+00 -3.4000e+01 /
-PLOG / +1.0000e-02 +1.0200e+14 -2.2800e+00 +1.7990e+03 /
-PLOG / +1.0000e-01 +2.0300e+29 -5.8100e+00 +2.9700e+03 /
-PLOG / +1.0000e-01 +1.1600e+18 -3.1300e+00 +4.0490e+03 /
-PLOG / +1.0000e+00 +3.5300e+34 -6.9500e+00 +7.5250e+03 /
-PLOG / +1.0000e+00 +5.2200e+27 -5.5300e+00 +1.0963e+04 /
-PLOG / +1.0000e+01 +1.1900e+34 -6.4200e+00 +9.8100e+03 /
-PLOG / +1.0000e+01 +4.3300e+37 -7.9200e+00 +2.0354e+04 /
-PLOG / +1.0000e+02 +1.3700e+26 -3.7900e+00 +8.0120e+03 /
-PLOG / +1.0000e+02 +2.2200e+36 -7.0600e+00 +2.5203e+04 /
-!!SXC4H9=C3H6+CH3 4.803e+10 1.044 30349.90
-SXC4H9=C3H6+CH3 +4.7900e+26 -4.0100e+00 +3.6898e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +2.8900e+40 -9.7600e+00 +3.3601e+04 /
-PLOG / +1.0000e-02 +1.8000e+44 -1.0500e+01 +3.7007e+04 /
-PLOG / +1.0000e-01 +2.5100e+46 -1.0730e+01 +4.0237e+04 /
-PLOG / +1.0000e+00 +4.7400e+44 -9.8500e+00 +4.1841e+04 /
-PLOG / +1.0000e+01 +3.7900e+37 -7.4400e+00 +4.0604e+04 /
-PLOG / +1.0000e+02 +4.7900e+26 -4.0100e+00 +3.6898e+04 /
-C4H8X1+CH3=C4H71X4+CH4 4.520e-01 3.650 7153.92
-C4H8X1+OH=C4H71X3+H2O +1.61600000E+006 +2.20000000E+000 -4.37200000E+002 !! VASU, SUBITH S., ET AL. THE JOURNAL OF PHYSICAL CHEMISTRY A 115.12(2011)
-C4H8X1+HO2=C4H71X3+H2O2 4.820e+03 2.550 10530.11
-C4H8X1+H=C4H71X2+H2 3.900e+05 2.500 5820.98
-C4H8X1+OH=C4H71X4+H2O 5.270e+09 0.970 1586.04
-C4H8X1+OH=C4H71X2+H2O 2.220e+06 2.000 1451.00
-C4H8X1+H=C4H71X3+H2 3.376e+05 2.360 206.98
-C4H8X1+CH3=C4H71X3+CH4 3.690e+00 3.310 4001.91
-C4H8X1+O2=C4H71X3+HO2 2.000e+13 0.000 37190.01
-C4H8X1+H=C4H71X4+H2 6.651e+05 2.540 6755.98
-C4H8X1+OH=C4H71X1+H2O 2.140e+06 2.000 2777.96
-C4H8X2+OH=C4H71X3+H2O 4.460e+06 2.072 1050.80 !! ANALOGY WITH C3H6+OH=C3H5-A+H2O *2/2
-C4H8X2+H=C4H71X3+H2 2.12E+04 2.980 3378.00 !! KPS, TST/RRHO+HRS !*2 EA-1
-PXC4H9+HO2=PXC4H9O+OH 7.000e+12 0.000 -1000.00
-CH3O2+PXC4H9=CH3O+PXC4H9O 7.000e+12 0.000 -1000.00
-
-C4H8X1+H=C2H4+C2H5 +7.0200e+32 -5.2200e+00 +3.1754e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +2.5500e+06 +1.9300e+00 +5.5640e+03 /
-PLOG / +1.0000e-03 +3.4500e+07 +1.8100e+00 +2.2630e+03 /
-PLOG / +1.0000e-02 +5.5600e+06 +1.8300e+00 +5.8020e+03 /
-PLOG / +1.0000e-02 +8.0600e+07 +1.7100e+00 +2.5220e+03 /
-PLOG / +1.0000e-01 +1.2100e+09 +1.1800e+00 +7.4720e+03 /
-PLOG / +1.0000e-01 +1.1800e+10 +1.1000e+00 +4.0770e+03 /
-PLOG / +1.0000e+00 +9.4700e+16 -1.0300e+00 +1.3413e+04 /
-PLOG / +1.0000e+00 +6.0200e+15 -4.9000e-01 +8.4520e+03 /
-PLOG / +1.0000e+01 +4.5000e+28 -4.2400e+00 +2.3618e+04 /
-PLOG / +1.0000e+01 +7.5800e+21 -2.1400e+00 +1.4245e+04 /
-PLOG / +1.0000e+02 +7.0200e+32 -5.2200e+00 +3.1754e+04 /
-PLOG / +1.0000e+02 +2.2900e+21 -1.8700e+00 +1.7243e+04 /
-C4H8X1+H=C3H6+CH3 +1.3200e+20 -1.4600e+00 +1.5383e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +7.8300e+09 +1.1700e+00 +1.4420e+03 /
-PLOG / +1.0000e-03 +1.8000e+06 +1.7600e+00 +5.9000e+03 /
-PLOG / +1.0000e-02 +3.3900e+10 +1.0000e+00 +1.8950e+03 /
-PLOG / +1.0000e-02 +3.4600e+06 +1.6800e+00 +6.1000e+03 /
-PLOG / +1.0000e-01 +4.0200e+08 +1.1000e+00 +7.5740e+03 /
-PLOG / +1.0000e-01 +3.7000e+13 +1.4000e-01 +4.1270e+03 /
-PLOG / +1.0000e+00 +4.5700e+19 -1.5400e+00 +9.0610e+03 /
-PLOG / +1.0000e+00 +1.2100e+16 -9.9000e-01 +1.3175e+04 /
-PLOG / +1.0000e+01 +8.5700e+23 -2.6600e+00 +1.4140e+04 /
-PLOG / +1.0000e+01 +7.1400e+27 -4.2300e+00 +2.3319e+04 /
-PLOG / +1.0000e+02 +1.3200e+20 -1.4600e+00 +1.5383e+04 /
-PLOG / +1.0000e+02 +1.0000e+33 -5.4900e+00 +3.1922e+04 /
-C4H8X2+H=C2H4+C2H5 +5.1500e+33 -5.3900e+00 +3.2601e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +8.9600e+06 +1.8600e+00 +6.2090e+03 /
-PLOG / +1.0000e-02 +1.9200e+07 +1.7700e+00 +6.4430e+03 /
-PLOG / +1.0000e-01 +3.9700e+09 +1.1100e+00 +8.0970e+03 /
-PLOG / +1.0000e+00 +3.0100e+17 -1.0900e+00 +1.4023e+04 /
-PLOG / +1.0000e+01 +1.8800e+29 -4.3300e+00 +2.4297e+04 /
-PLOG / +1.0000e+02 +5.1500e+33 -5.3900e+00 +3.2601e+04 /
-C4H8X2+H=C3H6+CH3 +1.2300e+20 -1.3500e+00 +1.5762e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +6.3900e+09 +1.2900e+00 +1.8340e+03 /
-PLOG / +1.0000e-02 +2.6000e+10 +1.1200e+00 +2.2670e+03 /
-PLOG / +1.0000e-01 +2.4800e+13 +2.9000e-01 +4.4560e+03 /
-PLOG / +1.0000e+00 +2.9100e+19 -1.3900e+00 +9.3650e+03 /
-PLOG / +1.0000e+01 +6.1300e+23 -2.5300e+00 +1.4463e+04 /
-PLOG / +1.0000e+02 +1.2300e+20 -1.3500e+00 +1.5762e+04 /
-C4H8X2+H=PXC4H9 +5.1700e+36 -6.9800e+00 +2.5063e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +3.9000e+14 -2.5500e+00 +1.7290e+03 /
-PLOG / +1.0000e-02 +1.4100e+16 -2.7100e+00 +2.1330e+03 /
-PLOG / +1.0000e-01 +4.3100e+20 -3.6900e+00 +4.7190e+03 /
-PLOG / +1.0000e+00 +4.0300e+30 -6.1700e+00 +1.2020e+04 /
-PLOG / +1.0000e+01 +5.1900e+39 -8.3300e+00 +2.1137e+04 /
-PLOG / +1.0000e+02 +5.1700e+36 -6.9800e+00 +2.5063e+04 /
-C4H8X2+H=SXC4H9 +3.2700e+25 -3.5100e+00 +8.1450e+03 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +8.3400e+21 -4.2100e+00 -6.0200e+02 /
-PLOG / +1.0000e-02 +6.7900e+23 -4.4600e+00 +8.2000e+01 /
-PLOG / +1.0000e-01 +2.8500e+28 -5.4700e+00 +3.0030e+03 /
-PLOG / +1.0000e+00 +5.4500e+33 -6.6100e+00 +7.5590e+03 /
-PLOG / +1.0000e+01 +2.3300e+33 -6.1100e+00 +9.8930e+03 /
-PLOG / +1.0000e+02 +3.2700e+25 -3.5100e+00 +8.1450e+03 /
-C4H8X1+H=C4H8X2+H +1.21970567e-14 +8.42230129e+00 +6.17748467e+03
-PLOG / +1.0000e-02 +1.13970471e+06 +2.19098257e+00 +4.47777098e+03 /
-PLOG / +1.0000e-01 +5.35017843e+11 +5.65128682e-01 +8.0862242e+03 /
-PLOG / +1.0000e+00 +2.01661348e+19 -1.55491233e+00 +1.38675893e+04 /
-PLOG / +1.0000e+01 +5.76162919e+17 -9.35851505e-01 +1.63693033e+04 /
-PLOG / +1.0000e+02 +6.37751035e+02 +3.5689757e+00 +1.22710156e+04 /
-PLOG / +1.0000e+03 +1.21970567e-14 +8.42230129e+00 +6.17748467e+03 /
-SXC4H9=PXC4H9 +6.0200e+45 -1.0070e+01 +5.3399e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +9.6000e+37 -1.1040e+01 +3.8840e+04 /
-PLOG / +1.0000e-02 +6.0500e+40 -1.1260e+01 +3.9461e+04 /
-PLOG / +1.0000e-01 +1.6400e+47 -1.2490e+01 +4.3112e+04 /
-PLOG / +1.0000e+00 +6.5300e+55 -1.4270e+01 +5.0351e+04 /
-PLOG / +1.0000e+01 +2.1300e+56 -1.3710e+01 +5.4866e+04 /
-PLOG / +1.0000e+02 +6.0200e+45 -1.0070e+01 +5.3399e+04 /
-PXC4H9=C2H4+C2H5 +1.4800e+29 -4.7100e+00 +3.5950e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +3.4400e+34 -8.1000e+00 +2.8397e+04 /
-PLOG / +1.0000e-02 +1.1100e+39 -9.0500e+00 +3.1891e+04 /
-PLOG / +1.0000e-01 +7.7400e+42 -9.7800e+00 +3.5771e+04 /
-PLOG / +1.0000e+00 +7.4700e+43 -9.6700e+00 +3.8722e+04 /
-PLOG / +1.0000e+01 +2.0600e+39 -7.9700e+00 +3.8955e+04 /
-PLOG / +1.0000e+02 +1.4800e+29 -4.7100e+00 +3.5950e+04 /
-PXC4H9=C3H6+CH3 +2.2300e+42 -8.6800e+00 +5.6601e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +3.7100e+25 -5.8100e+00 +3.4965e+04 /
-PLOG / +1.0000e-02 +1.8500e+27 -6.0100e+00 +3.5481e+04 /
-PLOG / +1.0000e-01 +2.4600e+32 -7.1600e+00 +3.8637e+04 /
-PLOG / +1.0000e+00 +2.0500e+42 -9.6100e+00 +4.6415e+04 /
-PLOG / +1.0000e+01 +4.9800e+48 -1.0970e+01 +5.4456e+04 /
-PLOG / +1.0000e+02 +2.2300e+42 -8.6800e+00 +5.6601e+04 /
-SXC4H9=C2H4+C2H5 +9.9400e+42 -8.7000e+00 +6.1203e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +8.3000e+25 -5.7500e+00 +3.9343e+04 /
-PLOG / +1.0000e-02 +4.1200e+27 -5.9400e+00 +3.9859e+04 /
-PLOG / +1.0000e-01 +5.5700e+32 -7.1000e+00 +4.3029e+04 /
-PLOG / +1.0000e+00 +4.5400e+42 -9.5400e+00 +5.0839e+04 /
-PLOG / +1.0000e+01 +1.0600e+49 -1.0900e+01 +5.8899e+04 /
-PLOG / +1.0000e+02 +9.9400e+42 -8.7000e+00 +6.1203e+04 /
-C4H8X1+H=PXC4H9 +1.4400e+37 -7.2100e+00 +2.4896e+04 !! copied from NUIG 1.1, QRRK /MSC ANALYSIS WITH CHEMDIS
-PLOG / +1.0000e-03 +1.3500e+15 -2.8100e+00 +1.5700e+03 /
-PLOG / +1.0000e-03 +4.3300e+20 -4.1600e+00 -2.6300e+02 /
-PLOG / +1.0000e-02 +5.2000e+16 -2.9700e+00 +1.9920e+03 /
-PLOG / +1.0000e-02 +1.7800e+22 -4.3300e+00 +1.8600e+02 /
-PLOG / +1.0000e-01 +1.9100e+21 -3.9700e+00 +4.6360e+03 /
-PLOG / +1.0000e-01 +1.9800e+26 -5.1800e+00 +2.5180e+03 /
-PLOG / +1.0000e+00 +1.9000e+31 -6.4600e+00 +1.1968e+04 /
-PLOG / +1.0000e+00 +3.7800e+32 -6.6300e+00 +7.2650e+03 /
-PLOG / +1.0000e+01 +2.1000e+40 -8.6000e+00 +2.1058e+04 /
-PLOG / +1.0000e+01 +8.7900e+34 -6.9100e+00 +1.0952e+04 /
-PLOG / +1.0000e+02 +1.4400e+37 -7.2100e+00 +2.4896e+04 /
-PLOG / +1.0000e+02 +7.8000e+28 -4.7900e+00 +1.0355e+04 /
-A-C3H5+CH3(+M)=C4H8X1(+M) +1.0000e+14 -3.2000e-01 -2.6230e+02 !! ref. YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917
-LOW / +3.9100e+60 -1.2810e+01 +6.2500e+03 /
-TROE / +1.0400e-01 +1.6060e+03 +6.0000e+04 +6.1184e+03 /
-AR / +0.7000 / CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-C2H5+C2H3(+M)=C4H8X1(+M) +1.5000e+13 +0.0000e+00 +0.0000e+00 !! ref. YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917
-LOW / +1.5500e+56 -1.1790e+01 +8.9845e+03 /
-TROE / +1.9800e-01 +2.2779e+03 +6.0000e+04 +5.7232e+03 /
-AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-C4H71X4+H(+M)=C4H8X1(+M) +3.6000e+13 +0.0000e+00 +0.0000e+00 !! ref. YIJUN ZHANG ET AL. COMBUSTION AND FLAME 159(2012) 905 C917
-LOW / +3.0100e+48 -9.3200e+00 +5.8336e+03 /
-TROE / +4.9800e-01 +1.3140e+03 +1.3140e+03 +5.0000e+04 /
-AR / +0.7000 / CO / +1.5000 / H2 / +2.0000 / CH4 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-C4H8X1=C4H71X3+H +5.8300e+26 -3.5860e+00 +9.0516e+04
-PLOG / +1.0000e-03 +1.5900e+62 -1.5388e+01 +9.8390e+04 /
-PLOG / +1.0000e-02 +2.8600e+63 -1.5341e+01 +1.01589e+05 /
-PLOG / +1.0000e-01 +3.2500e+64 -1.5255e+01 +1.05036e+05 /
-PLOG / +1.0000e+00 +1.3500e+57 -1.2776e+01 +1.03861e+05 /
-PLOG / +1.0000e+01 +1.6300e+42 -8.1990e+00 +9.7893e+04 /
-PLOG / +1.0000e+02 +5.8300e+26 -3.5860e+00 +9.0516e+04 /
-S-C3H5+CH3(+M)=C4H8X2(+M) +5.0000e+13 +0.0000e+00 +0.0000e+00
-LOW / +8.5400e+58 -1.1940e+01 +9.7698e+03 /
-TROE / +1.7500e-01 +1.3406e+03 +6.0000e+04 +1.01398e+04 /
-AR / +0.7000 / CO / +1.5000 / CO2 / +2.0000 / H2 / +2.0000 / CH4 / +2.0000 / C2H4 / +3.0000 / C2H6 / +3.0000 / C2H2 / +3.0000 / H2O / +6.0000 /
-C4H8X2=A-C3H5+CH3 +7.5000e+65 -1.5600e+01 +9.7300e+04
-C4H8X2=C4H71X3+H +1.6100e+57 -1.1520e+01 +1.2182e+05 !! !A*2(DEG) AS C3H6=A-C3H5+H YE PROCI 35(2015) 223-230
-!!! PLOG / +1.0000e-02 +1.8300e+75 -1.7610e+01 +1.2037e+05 /
-!!! PLOG / +1.0000e-02 +5.9600e+54 -1.2320e+01 +1.0120e+05 /
-!!! PLOG / +1.0000e-01 +3.4600e+70 -1.6010e+01 +1.1951e+05 /
-!!! PLOG / +1.0000e-01 +2.7600e+43 -8.8700e+00 +9.6365e+04 /
-!!! PLOG / +1.0000e+00 +2.1600e+71 -1.5910e+01 +1.2486e+05 /
-!!! PLOG / +1.0000e+00 +1.2600e+43 -8.5100e+00 +9.8004e+04 /
-!!! PLOG / +1.0000e+01 +1.2800e+66 -1.4219e+01 +1.2498e+05 /
-!!! PLOG / +1.0000e+01 +9.4600e+35 -6.2600e+00 +9.5644e+04 /
-!!! PLOG / +1.0000e+02 +1.6100e+57 -1.1520e+01 +1.2182e+05 /
-!!! PLOG / +1.0000e+02 +8.7000e+28 -4.0600e+00 +9.3114e+04 /
-PLOG / +1.0000e-02 +7.3200E+75 -1.7610e+01 +1.2037e+05 / !! A*4
-PLOG / +1.0000e-02 +2.3840E+55 -1.2320e+01 +1.0120e+05 / !! A*4
-PLOG / +1.0000e-01 +1.3840E+71 -1.6010e+01 +1.1951e+05 / !! A*4
-PLOG / +1.0000e-01 +1.1040E+44 -8.8700e+00 +9.6365e+04 / !! A*4
-PLOG / +1.0000e+00 +8.6400E+71 -1.5910e+01 +1.2486e+05 / !! A*4
-PLOG / +1.0000e+00 +5.0400E+43 -8.5100e+00 +9.8004e+04 / !! A*4
-PLOG / +1.0000e+01 +5.1200E+66 -1.4219e+01 +1.2498e+05 / !! A*4
-PLOG / +1.0000e+01 +3.7840E+36 -6.2600e+00 +9.5644e+04 / !! A*4
-PLOG / +1.0000e+02 +6.4400E+57 -1.1520e+01 +1.2182e+05 / !! A*4
-PLOG / +1.0000e+02 +3.4800E+29 -4.0600e+00 +9.3114e+04 / !! A*4
-C4H72-2+H=C4H8X2 +1.1500e+50 -1.0370e+01 +2.3293e+04 !! AS C3H5-T+H=C3H6 YE PROCI 35(2015) 223-230
-PLOG / +1.0000e-02 +4.9600e+60 -1.5160e+01 +1.7958e+04 /
-PLOG / +1.0000e-02 +1.4900e+48 -1.1990e+01 +7.2030e+03 /
-PLOG / +1.0000e-01 +3.2000e+62 -1.5130e+01 +2.0123e+04 /
-PLOG / +1.0000e-01 +6.7600e+46 -1.1090e+01 +7.6300e+03 /
-PLOG / +1.0000e+00 +2.3100e+60 -1.4030e+01 +2.1860e+04 /
-PLOG / +1.0000e+00 +1.0900e+40 -8.6600e+00 +6.4480e+03 /
-PLOG / +1.0000e+01 +3.6900e+54 -1.1970e+01 +2.2107e+04 /
-PLOG / +1.0000e+01 +2.3800e+31 -5.7300e+00 +4.5060e+03 /
-PLOG / +1.0000e+02 +1.1500e+50 -1.0370e+01 +2.3293e+04 /
-PLOG / +1.0000e+02 +5.6900e+25 -3.8300e+00 +3.2500e+03 /
-
-C4H10+OH=PXC4H9+H2O 1.054e+10 0.970 1586.04 !! DROEGE, A. T. AND TULLY, F. P.
-C4H10+H=PXC4H9+H2 3.490e+05 2.690 6450.00 !! TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988)
-C4H10+OH=SXC4H9+H2O 9.340e+07 1.610 -34.89 !! DROEGE, A. T. AND TULLY, F. P
-C4H10(+M)=C2H5+C2H5(+M) +1.3550e+37 -6.0360e+00 +9.2929e+04 !! BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108
-LOW / +4.7200e+18 +0.0000e+00 +4.9578e+04 /
-TROE / +7.9980e-02 +1.0000e-20 +3.2430e+04 +4.8580e+03 /
-C4H10(+M)=N-C3H7+CH3(+M) +6.6000e+52 -1.0626e+01 +1.0033e+05 !! BASED ON OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108
-LOW / +5.3400e+17 +0.0000e+00 +4.2959e+04 /
-TROE / +9.5020e-02 +1.0000e-20 +5.3480e+03 +4.3260e+03 /
-C4H10=PXC4H9+H +1.4900e+27 -3.1500e+00 +1.07323e+05 !! ESTIMATE FROM RECOMBINATION(1E14 0 0)
-PLOG / +1.0000e-02 +4.4500e+90 -2.1910e+01 +1.40564e+05 /
-PLOG / +1.0000e-01 +4.6300e+76 -1.7640e+01 +1.34669e+05 /
-PLOG / +1.0000e+00 +4.9400e+58 -1.2320e+01 +1.25435e+05 /
-PLOG / +1.0000e+01 +4.8000e+40 -7.0600e+00 +1.15302e+05 /
-PLOG / +1.0000e+02 +1.4900e+27 -3.1500e+00 +1.07323e+05 /
-C4H10=SXC4H9+H +5.4000e+26 -3.0500e+00 +1.03313e+05 !! ESTIMATE FROM RECOMBINATION(1E14 0 0)
-PLOG / +1.0000e-02 +3.1000e+88 -2.1240e+01 +1.36355e+05 /
-PLOG / +1.0000e-01 +4.3400e+73 -1.6760e+01 +1.2959e+05 /
-PLOG / +1.0000e+00 +7.3900e+55 -1.1520e+01 +1.20199e+05 /
-PLOG / +1.0000e+01 +8.5200e+38 -6.5800e+00 +1.10556e+05 /
-PLOG / +1.0000e+02 +5.4000e+26 -3.0500e+00 +1.03313e+05 /
-PXC4H8OH=C4H8X1+OH 1.079e+16 -0.699 28090.11
-PXC4H8OH+O2=>C4H8OHX1O2 2.000e+12 0.000 0.00
-PXC4H9O2=>C4H8X1+HO2 5.044e+38 -8.110 40489.96
-PXC4H9O2+C2H5O2=>PXC4H9O+C2H5O+O2 1.400e+16 -1.610 1859.94
-2PXC4H9O2=>O2+2PXC4H9O 1.400e+16 -1.610 1859.94
-PXC4H9O2+PXC4H9=>2PXC4H9O 7.000e+12 0.000 -1000.00
-PXC4H9O2+CH3=>PXC4H9O+CH3O 7.000e+12 0.000 -1000.00
-PXC4H9O2+C2H5=>PXC4H9O+C2H5O 7.000e+12 0.000 -1000.00
-PXC4H9O2+A-C3H5=>PXC4H9O+C3H5O 7.000e+12 0.000 -1000.00
-PXC4H9O=>N-C3H7+CH2O 1.558e+21 -2.444 15229.92
-PXC4H9+O2=PXC4H9O2 6.86E+16 -1.627 199.00 !! MIYOSHI
-PXC4H9O2=>C4H8OOH1X3 2.500e+10 0.000 20849.90
-C4H8OOH1X3=>OH+CH2O+C3H6 6.635e+13 -0.160 29900.10
-C4H8OOH1X3=>C4H8O1X3+OH 7.500e+10 0.000 15250.00
-C4H8O1X3+OH=>CH2O+A-C3H5+H2O 5.000e+12 0.000 0.00
-C4H8OOH1X3O2=C4H8OOH1X3+O2 5.601e+22 -2.234 37960.09
-C4H8OOH1X3O2=>NC4KET13+OH 2.500e+10 0.000 21000.00
-NC4KET13=>CH3CHO+CH2CHO+OH 1.050e+16 0.000 41599.90
-C5H11X1+CH3O2=>C5H11OX1+CH3O 9.000e+12 0.000 -1000.00
-C5H11X1+HO2=>C5H11OX1+OH 9.000e+12 0.000 -1000.00
-C5H11X1=>C5H11X2 3.875e+09 0.353 19760.04
-C5H11X1=>C2H4+N-C3H7 3.205e+12 0.451 29429.97
-C5H11X1=H+C5H10X1 3.354e+11 0.608 35640.06
-C5H10X1+H=>C5H91X5+H2 6.650e+05 2.540 6755.98
-C5H10X1+OH=>C5H91X3+H2O 2.764e+04 2.640 -1918.98
-C5H10X1+CH3=>C5H91X4+CH4 1.510e+00 3.460 5481.12
-C5H10X1+O=>C5H91X3+OH 6.600e+05 2.430 1210.09
-C5H10X1+O=>C5H91X5+OH 9.800e+05 2.430 4750.00
-C5H10X1+O=>C5H91X4+OH 5.510e+05 2.450 2830.07
-C5H10X1+CH3=>C5H91X3+CH4 3.690e+00 3.310 4001.91
-C5H10X1+OH=>C5H91X5+H2O 5.270e+09 0.970 1586.04
-C5H10X1+H=>C5H91X4+H2 1.300e+06 2.400 4471.08
-C5H10X1=C2H5+A-C3H5 9.864e+21 -2.086 75059.99
-C5H10X1+OH=>C5H91X4+H2O 4.670e+07 1.610 -34.89
-C5H10X1+HO2=>C5H91X3+H2O2 4.820e+03 2.550 10530.11
-C5H10X1+H=>C5H91X3+H2 3.376e+05 2.360 206.98
-C5H10X1+H=>C5H11X2 4.240e+11 0.510 1229.92
-C5H11X2=C3H6+C2H5 1.223e+12 0.635 29359.94
-C5H10X2+OH=>C5H92X5+H2O 5.270e+09 0.970 1586.04
-C5H10X2+OH=>C5H91X3+H2O 3.120e+06 2.000 -298.04
-C5H10X2+H=>C5H92X5+H2 6.651e+05 2.540 6755.98
-C5H10X2+H=>C5H91X3+H2 1.730e+05 2.500 2492.11
-C5H91X5=C2H4+A-C3H5 7.157e+16 -1.420 17750.00
-C5H91X3+HO2=>C5H9O1X3+OH 9.640e+12 0.000 0.00
-C5H91X3+CH3O2=>C5H9O1X3+CH3O 9.640e+12 0.000 0.00
-C5H91X3+C2H5O2=>C5H9O1X3+C2H5O 9.640e+12 0.000 0.00
-C5H91X3+HO2=>C5H10X2+O2 1.581e+12 -0.110 -326.00
-C5H9O1X3=>C2H3CHO+C2H5 3.131e+19 -1.850 10669.93
-C5H92X5=>C2H4+S-C3H5 8.899e+16 -1.180 42179.97
-C5H92X5+H2O2=>C5H10X2+HO2 2.837e+04 2.220 4462.00
-C5H92X5+HO2=>C5H10X2+O2 2.528e+10 0.320 -916.11
-C5H91X3=C4H6+CH3 1.00E+00 0.000 0.0 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-PLOG / 1.00E-03 1.80E+60 -15.385 47069 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 23%, MEAN = 29%, MAX = 262% @2006K
-PLOG / 1.00E-02 8.13E+61 -15.459 50090 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 23%, MEAN = 26%, MAX = 190% @2006K
-PLOG / 1.00E-01 1.72E+63 -15.423 53502 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 16%, MEAN = 19%, MAX = 147% @2006K
-PLOG / 1.00E+00 1.60E+59 -13.836 54372 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 8%, MEAN = 11%, MAX = 83% @2006K
-PLOG / 1.00E+01 9.84E+49 -10.790 52338 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 32% @2006K
-PLOG / 1.00E+02 1.79E+36 -6.512 47312 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 9% @550K
-C5H91X3+HO2=>C5H10X1+O2 3.665e+10 0.490 -152.01
-C5H91X3=C5H81X3+H 2.3665e+11 0.636 42640.06
-C5H81X3+H=C4H6+CH3 1.00E+00 0.000 0 !! AS FIT TO CHEB IN SUPP.MAT. WANG COMBUST.FLAME 162 (2015) 4456-4470
-PLOG / 1.00E-03 5.29E+21 -2.323 7323 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 3% @550K
-PLOG / 1.00E-02 6.87E+19 -1.814 5885 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 1%, MEAN = 1%, MAX = 4% @550K
-PLOG / 1.00E-01 2.20E+28 -4.211 11685 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 19% @2006K
-PLOG / 1.00E+00 3.75E+40 -7.613 21252 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 7%, MAX = 36% @2006K
-PLOG / 1.00E+01 3.05E+49 -10.001 30955 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 29% @2006K
-PLOG / 1.00E+02 2.23E+49 -9.746 37897 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 9%, MEAN = 10%, MAX = 53% @550K
-DUP
-C5H81X3+H=C4H6+CH3 1.00E+00 0.000 0 !! AS FIT TO CHEB IN SUPP.MAT. WANG COMBUST.FLAME 162 (2015) 4456-4470
-PLOG / 1.00E-03 1.48E+15 -0.329 3815 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 0%, MEAN = 0%, MAX = 1% @550K
-PLOG / 1.00E-02 6.33E+15 -0.526 4018 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 2%, MAX = 7% @550K
-PLOG / 1.00E-01 3.49E+22 -2.427 8705 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 5%, MEAN = 5%, MAX = 18% @2006K
-PLOG / 1.00E+00 3.93E+30 -4.657 15181 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 5%, MAX = 24% @2006K
-PLOG / 1.00E+01 1.53E+35 -5.847 20788 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 13% @2006K
-PLOG / 1.00E+02 2.66E+32 -4.890 23330 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 10%, MEAN = 10%, MAX = 41% @550K
-DUP
-C5H81X3+H=C4H6+CH3 1.00E+00 0.000 0 !! AS FIT TO CHEB IN SUPP.MAT. WANG COMBUST.FLAME 162 (2015) 4456-4470
-PLOG / 1.00E-03 1.21E+22 -2.805 6755 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 11% @2006K
-PLOG / 1.00E-02 1.22E+31 -5.375 12758 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 7%, MAX = 34% @2006K
-PLOG / 1.00E-01 6.53E+41 -8.318 21989 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 7%, MAX = 40% @2006K
-PLOG / 1.00E+00 3.28E+49 -10.312 31346 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 4%, MEAN = 4%, MAX = 21% @2006K
-PLOG / 1.00E+01 3.20E+50 -10.355 38278 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 9%, MEAN = 10%, MAX = 48% @550K
-PLOG / 1.00E+02 5.32E+41 -7.625 40573 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 23%, MEAN = 28%, MAX = 144% @550K
-DUP
-C5H81X3+H=C4H6+CH3 1.00E+00 0.000 0 !! AS FIT TO CHEB IN SUPP.MAT. WANG COMBUST.FLAME 162 (2015) 4456-4470
-PLOG / 1.00E-03 4.45E+26 -4.221 10193 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 7%, MAX = 29% @2006K
-PLOG / 1.00E-02 8.32E+32 -6.002 14654 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 10%, MEAN = 10%, MAX = 48% @2006K
-PLOG / 1.00E-01 9.25E+43 -9.064 23530 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 10%, MEAN = 11%, MAX = 64% @2006K
-PLOG / 1.00E+00 1.45E+54 -11.806 33603 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 8%, MAX = 55% @2006K
-PLOG / 1.00E+01 4.02E+58 -12.842 42039 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 7%, MAX = 23% @550K
-PLOG / 1.00E+02 1.13E+54 -11.275 46891 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 15%, MEAN = 17%, MAX = 97% @550K
-DUP
-C5H91X4+H2O2=>C5H10X1+HO2 5.292e+01 3.040 4371.89
-C5H91X4=>C3H6+C2H3 5.814e+11 0.170 35849.90
-C5H91X4+HO2=>C5H10X1+O2 7.760e+07 1.090 -1071.94
-C5H81X3+OH=>CH3CHO+S-C3H5 2.000e+12 0.000 0.00
-C5H81X3+OH=>CH2O+C4H71X3 2.000e+12 0.000 0.00
-C5H81X3+OH=>C2H3CHO+C2H5 2.000e+12 0.000 0.00
-C5H81X3=H+CVCCJCVC +1.2100e+28 -3.9900e+00 +8.7243e+04 !! with higher values the reverse rate coefficient would exceed the collision limit
-PLOG / +1.0000e-02 +3.0892307692E+61 -1.4090e+01 +1.01109e+05 / !! A*1.6, collision limit of the reverse direction
-PLOG / +1.0000e-01 +5.4830769231E+52 -1.1400e+01 +9.7701e+04 / !! A*1.6, collision limit of the reverse direction
-PLOG / +1.0000e+00 +1.4930769231E+44 -8.7900e+00 +9.4165e+04 / !! A*1.6, collision limit of the reverse direction
-PLOG / +1.0000e+01 +2.5876923077E+35 -6.2700e+00 +9.0595e+04 / !! A*1.6, collision limit of the reverse direction
-PLOG / +1.0000e+02 +1.9569230769E+28 -3.9900e+00 +8.7243e+04 / !! A*1.6, collision limit of the reverse direction
-N-C4H5+CH3=C5H81X3 1.0000e+13 0.00 0.00 !! estimate
-
-C5H11O2X1=C5H11X1+O2 2.338e+20 -1.620 35830.07
-2C5H11O2X1=>O2+2C5H11OX1 1.400e+16 -1.610 1859.94
-C5H11O2X1=>C5H10X1+HO2 5.044e+38 -8.110 40489.96
-C5H11X1+C5H11O2X1=>2C5H11OX1 9.000e+12 0.000 -1000.00
-C5H11OX1=>CH2O+PXC4H9 5.661e+20 -2.247 24960.09
-C6H13X1=>C2H4+PXC4H9 6.391e+19 -1.970 30640.06
-C6H12X1=>N-C3H7+A-C3H5 1.000e+16 0.000 71000.00
-C6H12X1=C3H6+C3H6 4.000e+12 0.00 58000.00 !! from NUIG
-NXC4H9CHO+OH=>NXC4H9CO+H2O 2.690e+10 0.760 -340.11
-NXC4H9CHO+H=>NXC4H9CO+H2 4.000e+13 0.000 4200.05
-NXC4H9CHO+HO2=>NXC4H9CO+H2O2 2.800e+12 0.000 13599.90
-NXC4H9CO=>PXC4H9+CO 1.000e+11 0.000 9599.90
-N-C3H7CHO+OH=>C3H6CHOX2+H2O 4.680e+07 1.610 -34.89
-N-C3H7CHO+OH=>C3H6CHOX3+H2O 5.520e+02 3.120 -1175.91
-N-C3H7CHO+H=>N-C3H7CO+H2 4.140e+09 1.120 2320.03
-N-C3H7CHO+CH3=>N-C3H7CO+CH4 2.890e-03 4.620 3210.09
-N-C3H7CHO+HO2=>N-C3H7CO+H2O2 4.090e+04 2.500 10200.05
-N-C3H7CHO+OH=>N-C3H7CO+H2O 2.000e+06 1.800 -1299.95
-N-C3H7CHO+CH3O2=>N-C3H7CO+CH3O2H 4.090e+04 2.500 10200.05
-N-C3H7CHO+CH3O=>N-C3H7CO+CH3OH 1.000e+12 0.000 3299.95
-N-C3H7CHO+H=C3H6CHOX1+H2 1.05000e+05 +2.50000e+00 +5.04100e+03
-N-C3H7CHO=H+C3H6CHOX1 5.42000e+15 -2.30000e-01 +9.15293e+04 !! ref. M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286.
-N-C3H7CHO=H+N-C3H7CO 4.07000e+17 -5.77800e-01 +8.89950e+04 !! ref. M. PELUCCHI,COMBUST. FLAME 162(2015) 265-286.
-N-C3H7CHO+O=C3H6CHOX1+OH +1.44400e+11 +2.30000e-01 +2.97000e+03 !! ref. ZHANG ET AL.
-N-C3H7CHO+OH=C3H6CHOX1+H2O +4.72000e+02 +3.15000e+00 -3.050045e+03 !! ref. C.-W. ZHOU, PHYS. CHEM. CHEM. PHYS. 13(2011) 11175-11192.
-N-C3H7CHO+CH3=C3H6CHOX1+CH4 +6.16000e-01 +3.60000e+00 +6.58100e+03 !! ref. J. MENDES, ET AL, J. PHYS. CHEM. A, 118(51)(2014), PP. 12089-12104
-N-C3H7CHO+HO2=C3H6CHOX1+H2O2 +7.74830e+12 +0.00000e+00 +1.82480e+04 !! ref. ALTARAWNEH, MOHAMMEDNOOR, ET AL. JOURNAL OF COMPUTATIONAL CHEMISTRY 32.8(2011)
-N-C3H7CHO+O2=C3H6CHOX1+HO2 +3.03000e+13 +0.00000e+00 +4.59000e+04
-N-C3H7CHO+C2H5=C3H6CHOX1+C2H6 +3.00000e+10 +0.00000e+00 +8.60000e+03
-N-C3H7CHO+CH3O=C3H6CHOX1+CH3OH +8.64000e+11 +0.00000e+00 +4.57000e+03
-N-C3H7CHO+CH3O2=C3H6CHOX1+CH3O2H +5.16000e+12 +5.00000e-02 +1.79000e+04
-N-C3H7CHO+C2H5O=C3H6CHOX1+C2H5OH +8.64000e+11 +0.00000e+00 +4.57000e+03
-N-C3H7CHO+C2H3=C3H6CHOX1+C2H4 +4.50000e+10 +0.00000e+00 +5.60000e+03
-N-C3H7CO=>N-C3H7+CO 1.000e+11 0.000 9599.90
-C3H6CHOX1=N-C3H7CO 3.56000e+10 +8.80000e-01 +3.73000e+04
-C3H6CHOX1=C2H4+CH2CHO 7.400e+11 0.000 21969.89
-C3H6CHOX2=>C3H6+HCO 8.249e+12 -0.180 21900.10
-C3H6CHOX3=>C2H3CHO+CH3 3.174e+14 -0.390 29900.10
-
-NXC4H9COCH2=>PXC4H9+CH2CO 2.000e+13 0.000 31000.00
-N-C3H7COCH3+OH=>C3H6COCH3X1+H2O 2.065e+07 1.730 753.11
-N-C3H7COCH2+H2O2=>N-C3H7COCH3+HO2 2.572e+07 1.480 9761.95
-N-C3H7COCH2+CH3O2H=>N-C3H7COCH3+CH3O2 1.337e+16 -1.250 11929.97
-N-C3H7COCH2=>N-C3H7+CH2CO 1.226e+18 -1.400 43450.05
-C3H6COCH3X1=>C2H4+CH3COCH2 2.904e+16 -1.210 27000.00
-C2H5COC2H4P=>C2H5CO+C2H4 1.769e+17 -1.460 29539.91
-C2H5COCH3+OH=>CH2CH2COCH3+H2O 7.550e+09 0.970 1586.04
-CH2CH2COCH3=>C2H4+CH3CO 1.000e+14 0.000 18000.00
-C2H5COC2H3=>C2H5CO+C2H3 1.000e+14 0.000 31000.00 !! analogy to CH3COCH2=>CH2CO+CH3
-PLOG / +9.86900e-04 +5.41000e+58 -1.45400e+01 +5.56700e+04 /
-PLOG / +9.86900e-04 +1.04000e+46 -1.11600e+01 +4.74700e+04 /
-PLOG / +9.86900e-03 +5.78000e+57 -1.38900e+01 +5.68800e+04 /
-PLOG / +9.86900e-03 +1.55000e+42 -9.70000e+00 +4.71000e+04 /
-PLOG / +9.86900e-02 +4.72000e+55 -1.29200e+01 +5.80100e+04 /
-PLOG / +9.86900e-02 +7.49000e+36 -7.81000e+00 +4.62200e+04 /
-PLOG / +1.31300e-01 +2.02000e+55 -1.27700e+01 +5.81200e+04 /
-PLOG / +1.31300e-01 +1.23000e+36 -7.53000e+00 +4.60700e+04 /
-PLOG / +9.86900e-01 +1.28000e+52 -1.15400e+01 +5.87500e+04 /
-PLOG / +9.86900e-01 +3.99000e+30 -5.63000e+00 +4.50100e+04 /
-PLOG / +9.86900e+00 +1.74000e+46 -9.54000e+00 +5.83700e+04 /
-PLOG / +9.86900e+00 +3.96000e+24 -3.58000e+00 +4.37400e+04 /
-PLOG / +9.86900e+01 +7.04000e+36 -6.61000e+00 +5.55000e+04 /
-PLOG / +9.86900e+01 +3.50000e+19 -1.89000e+00 +4.25800e+04 /
-C2H5COCH2+HO2=>CH2O+OH+C2H5CO 8.0500e+17 -1.5030e+00 +4.8200e+03 !! ref. FROM A-C3H5+HO2=C3H5O+OH
-C2H5COCH2+HO2=>C2H5COCH3+O2 1.118e+13 -0.370 2988.05
-C2H5COCH2=CH2CO+C2H5 1.000e+14 0.000 35000.00
-
-
-CH2O+CH3COCH2O2=HCO+C3KET21 +1.2880e+11 +0.0000e+00 +9.0000e+03 !! WESTBROOK ESTIMATE
-CH3COCH2+O2=CH3COCH2O2 +1.2000e+11 +0.0000e+00 -1.1000e+03 !! CURRAN ESTIMATE
-CH3COCHOH=CH3COCH2O +5.4800e+45 -1.1630e+01 +4.4328e+04
-CH3COCHOH=CH3COCHO+H +5.6900e+52 -1.3380e+01 +4.5049e+04
-CH3COCHOH+O2=CH3COCHO+HO2 +5.2600e+17 -1.6380e+00 +8.6900e+02
-CH3COCHO+OH=>2CO+CH3+H2O +61329.94775 2.65419 -4586.39996 !! S. SHARMA, S. RAMAN, W. H. GREEN. J. PHYS. CHEM. A 2010, 114, 5689-5701
-
-
-C4H612+OH=C4H63,1-2OH +5.29000e+08 +1.20000e+00 -8.25000e+02 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-CH3+C2H3CHO=C3H6CHOX1 +1.76000e+04 +2.48000e+00 +6.13000e+03
-C3H6CHOX1=C2H5CHCO+H +1.31000e+45 -9.08000e+00 +6.70800e+04 !! ref. ZADOR AND MILLER, PROCEEDINGS OF THE COMBUSTION INSTITUTE 35(2015) 181-188
-PLOG / +9.86900e-04 +1.14000e+54 -1.37400e+01 +6.12300e+04 /
-PLOG / +9.86900e-04 +9.50000e+40 -1.01800e+01 +5.29900e+04 /
-PLOG / +9.86900e-03 +9.85000e+55 -1.38200e+01 +6.30400e+04 /
-PLOG / +9.86900e-03 +1.00000e+42 -1.00700e+01 +5.38800e+04 /
-PLOG / +9.86900e-02 +1.15000e+58 -1.40300e+01 +6.53700e+04 /
-PLOG / +9.86900e-02 +7.92000e+35 -7.68000e+00 +5.31800e+04 /
-PLOG / +9.86900e-01 +3.42000e+55 -1.28500e+01 +6.63700e+04 /
-PLOG / +9.86900e-01 +1.10000e+32 -6.22000e+00 +5.27300e+04 /
-PLOG / +9.86900e+00 +1.87000e+50 -1.08900e+01 +6.66800e+04 /
-PLOG / +9.86900e+00 +3.68000e+29 -5.31000e+00 +5.24300e+04 /
-PLOG / +9.86900e+01 +1.31000e+45 -9.08000e+00 +6.70800e+04 /
-PLOG / +9.86900e+01 +4.87000e+23 -3.29000e+00 +5.12300e+04 /
-
-
-CH3COCH2O2+HO2=>C3KET21+O2 1.000e+12 0.000 0.00 !! WESTBROOK ESTIMATE
-C3H6COC2H5X1=C2H4+C2H5COCH2 2.218e+15 -0.840 23589.87
-C2H3COCH3+OH=>CH3CHO+CH3CO 1.000e+11 0.000 0.00
-C2H3COCH3+OH=>CH2CO+C2H3+H2O 5.100e+11 0.000 1191.92
-C2H3COCH3+HO2=>CH2CHO+CH3CO+OH 6.030e+09 0.000 7949.09
-C2H3COCH3+HO2=>CH2CO+C2H3+H2O2 8.500e+12 0.000 20460.09
-C2H3COCH3+CH3O2=>CH2CHO+CH3CO+CH3O 3.970e+11 0.000 17049.95
-C2H3COCH3+CH3O2=>CH2CO+C2H3+CH3O2H 3.010e+12 0.000 17580.07
-
-C2H5CHCO+OH=N-C3H7+CO2 3.730e+12 0.000 -1010.00 !! added C2H5CHCO consumption from NUIG model, CURRAN ESTIMATE
-C2H5CHCO+H=N-C3H7+CO 4.400e+12 0.000 1459.00 !! CURRAN ESTIMATE
-C2H5CHCO+O=C3H6+CO2 3.200e+12 0.000 -437.00 !! CURRAN ESTIMATE
-
-C2H4+C5H91X3=C2H5+CYC5H8 1.5000e+11 0.000 13000.00
-C4H8X2+C4H71X3=N-C3H7+CYC5H8 8.0000e+09 0.000 13500.00
-C4H71X3+CYC5H8=C4H8X2+C5H7 4.7590e+05 2.000 13781.28
-C4H71X4+CYC5H8=C4H8X1+C5H7 1.8950e+05 2.000 6725.57
-
-C4H71X4=IXC4H7 2.55E+60 -16.021 63457 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-C4H71X3=IXC4H7 1.99E+82 -22.138 91410 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-C4H71X2=IXC4H7 5.24E+69 -19.739 64776 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-C4H71X1=IXC4H7 4.51E+66 -18.414 56741 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-IXC4H7=C2H4+C2H3 1.76E+55 -13.241 83688 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-IXC4H7=C4H6+H 1.48E+54 -13.029 83951 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-DUPLICATE
-IXC4H7=C4H6+H 4.91E+57 -13.969 88615 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-DUPLICATE
-IXC4H7=C4H612+H 4.93E+50 -12.226 87875 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-DUPLICATE
-IXC4H7=C4H6-1+H 3.92E+49 -12.416 86621 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-DUPLICATE
-IXC4H7=C2H5+C2H2 2.35E+60 -15.173 85985 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-IXC4H7=C4H6-1+H 9.91E+54 -13.918 85640 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-DUPLICATE
-IXC4H7=C4H612+H 1.51E+53 -13.618 90298 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-DUPLICATE
-IXC4H7=C4H6-2+H 3.18E+56 -14.562 90458 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-C4H71X4+C10H10=H+A2+C4H8X1 1.35000e+05 2.000 6600.000
-C4H71X3+C10H10=H+A2+C4H8X2 3.40000e+05 2.000 13700.000
-
-
-
-
-
-!#==========================================================================#
-!# #
-!# Reduced Heptane mechanism END #
-!# #
-!#==========================================================================#
-
-
-
-!#==========================================================================#
-!# #
-!# Reduced iso-Octane mechanism BEGIN #
-!# #
-!#==========================================================================#
-CH3+YXC7H15=I-C8H18 4.454e+12 0.000 0.00
-NEOXC5H11+I-C3H7=I-C8H18 1.774e+13 0.000 0.00
-I-C8H18=>PXC7H15+CH3 4.427e+30 -3.974 88387.67
-I-C8H18=>IXC4H9+TXC4H9 7.897e+35 -5.533 88275.33
-I-C8H18+H=>AXC8H17+H2 2.630e+06 2.540 6755.98
-I-C8H18+H=>BXC8H17+H2 3.269e+05 2.400 4471.08
-I-C8H18+H=>CXC8H17+H2 1.984e+05 2.400 2582.93
-I-C8H18+H=>DXC8H17+H2 1.753e+06 2.540 6755.98
-I-C8H18+OH=>AXC8H17+H2O 1.232e+07 1.763 743.07
-I-C8H18+OH=>BXC8H17+H2O 2.417e+08 1.450 -357.55
-I-C8H18+OH=>CXC8H17+H2O 1.371e+09 1.320 -152.72
-I-C8H18+OH=>DXC8H17+H2O 1.729e+06 2.078 375.48
-I-C8H18+O=>AXC8H17+OH 2.940e+06 2.430 4750.00
-I-C8H18+O=>BXC8H17+OH 5.500e+05 2.450 2830.07
-I-C8H18+O=>CXC8H17+OH 3.830e+05 2.410 1140.06
-I-C8H18+O=>DXC8H17+OH 1.960e+06 2.430 4750.00
-I-C8H18+HO2=AXC8H17+H2O2 5.964e+01 3.590 17159.89
-I-C8H18+HO2=BXC8H17+H2O2 2.542e+02 3.370 13719.89
-I-C8H18+HO2=>CXC8H17+H2O2 1.639e+02 3.010 12090.11
-I-C8H18+HO2=>DXC8H17+H2O2 3.976e+01 3.590 17159.89
-I-C8H18+CH3=>AXC8H17+CH4 1.359e+00 3.650 7153.92
-I-C8H18+CH3=>BXC8H17+CH4 7.434e-01 3.460 5481.12
-I-C8H18+CH3=>CXC8H17+CH4 2.322e-10 6.360 892.93
-I-C8H18+CH3=>DXC8H17+CH4 9.060e-01 3.650 7153.92
-I-C8H18+O2=AXC8H17+HO2 5.344e+13 0.000 52289.91
-I-C8H18+O2=>BXC8H17+HO2 2.676e+13 0.000 49640.06
-I-C8H18+O2=>CXC8H17+HO2 4.000e+13 0.000 48200.05
-I-C8H18+O2=>DXC8H17+HO2 3.565e+13 0.000 52289.91
-I-C8H18+CH3O=>AXC8H17+CH3OH 6.510e+11 0.000 6457.93
-I-C8H18+CH3O=>BXC8H17+CH3OH 1.450e+11 0.000 4570.98
-I-C8H18+CH3O=>CXC8H17+CH3OH 2.290e+10 0.000 2873.09
-I-C8H18+CH3O=>DXC8H17+CH3OH 4.340e+11 0.000 6457.93
-I-C8H18+CH3O2=>AXC8H17+CH3O2H 2.079e+00 3.970 18280.11
-I-C8H18+CH3O2=>BXC8H17+CH3O2H 4.883e+00 3.580 14809.99
-I-C8H18+CH3O2=>CXC8H17+CH3O2H 6.592e+01 3.120 13190.01
-I-C8H18+CH3O2=>DXC8H17+CH3O2H 1.386e+00 3.970 18280.11
-JXC8H16+H=CXC8H17 2.220e+11 0.510 1229.92
-BXC8H17=OXC7H14+CH3 2.651e+09 1.080 29387.91
-BXC8H17=>YXC7H14+CH3 2.651e+09 1.080 29387.91
-AXC8H17=>XXC7H14+CH3 2.651e+09 1.080 29387.91
-DXC8H17=>PXC7H14+CH3 2.651e+09 1.080 29387.91
-JXC8H16+H=DXC8H17 1.636e+11 0.510 2619.98
-IXC8H16+H=BXC8H17 1.636e+11 0.510 2619.98
-IXC8H16+H=CXC8H17 1.636e+11 0.510 2619.98
-DXC8H17=>C3H6+NEOXC5H11 1.029e+12 0.500 27650.10
-CXC8H17=>IXC4H8+TXC4H9 1.029e+12 0.500 27650.10
-AXC8H17=>IXC4H8+IXC4H9 1.029e+12 0.500 27650.10
-AXC8H17=DXC8H17 1.500e+03 2.400 11832.93
-AXC8H17=CXC8H17 1.620e+02 2.600 17717.97
-JXC8H16+H=IXC8H15+H2 5.019e+06 2.400 4471.08
-IXC8H16+H=IXC8H15+H2 5.019e+06 2.400 4471.08
-JXC8H16+OH=IXC8H15+H2O 9.203e+08 1.610 -34.89
-IXC8H16+OH=IXC8H15+H2O 9.203e+08 1.610 -34.89
-IXC8H16+HO2=IXC8H15+H2O2 1.573e+02 3.370 13719.89
-JXC8H16+HO2=IXC8H15+H2O2 1.573e+02 3.370 13719.89
-JXC8H16+CH3=>IXC8H15+CH4 1.210e+01 3.460 5481.12
-IXC8H16+CH3=>IXC8H15+CH4 1.210e+01 3.460 5481.12
-IXC8H16+O=>IXC8H15+OH 4.420e+06 2.450 2830.07 !! exceeds the collision limit for T > 2500 K (by ~60%)
-JXC8H16+O=>IXC8H15+OH 4.420e+06 2.450 2830.07 !! exceeds the collision limit for T > 2500 K (by ~60%)
-JXC8H16+OH=>CH2O+PXC7H15 1.000e+11 0.000 -4000.00
-IXC8H16+OH=>CH3COCH3+NEOXC5H11 1.000e+11 0.000 -4000.00
-IXC8H15=>IXC4H8+IC4H7XI1 1.609e+25 -2.992 53599.90
-AXC8H17+O2=AXC8H17O2 8.898e+10 0.230 -1580.07
-BXC8H17+O2=BXC8H17O2 1.039e+15 -0.920 -130.02
-CXC8H17+O2=CXC8H17O2 2.464e+11 0.400 -799.95
-DXC8H17+O2=DXC8H17O2 8.898e+10 0.230 -1580.07
-I-C8H18+O2CHO=>AXC8H17+HO2CHO 2.520e+13 0.000 20440.01
-I-C8H18+O2CHO=>BXC8H17+HO2CHO 5.600e+12 0.000 17690.01
-I-C8H18+O2CHO=>CXC8H17+HO2CHO 2.800e+12 0.000 16010.04
-I-C8H18+O2CHO=>DXC8H17+HO2CHO 1.680e+13 0.000 20440.01
-I-C8H18+IXC4H6OH=>AXC8H17+IXC4H7OH 7.050e+02 3.300 19840.11
-I-C8H18+IXC4H6OH=>BXC8H17+IXC4H7OH 1.568e+02 3.300 18169.93
-I-C8H18+IXC4H6OH=>CXC8H17+IXC4H7OH 8.440e+01 3.300 17169.93
-I-C8H18+IXC4H6OH=>DXC8H17+IXC4H7OH 4.700e+02 3.300 19840.11
-AXC8H17+DXC8H17O2=>AXC8H17O+DXC8H17O 3.476e+12 0.000 -1000.00
-CXC8H17+DXC8H17O2=>CXC8H17O+DXC8H17O 3.476e+12 0.000 -1000.00
-BXC8H17+DXC8H17O2=>BXC8H17O+DXC8H17O 3.476e+12 0.000 -1000.00
-DXC8H17+DXC8H17O2=>2DXC8H17O 3.476e+12 0.000 -1000.00
-AXC8H17+CXC8H17O2=>AXC8H17O+CXC8H17O 3.476e+12 0.000 -1000.00
-BXC8H17+CXC8H17O2=>BXC8H17O+CXC8H17O 3.476e+12 0.000 -1000.00
-DXC8H17+CXC8H17O2=>DXC8H17O+CXC8H17O 3.476e+12 0.000 -1000.00
-CXC8H17+CXC8H17O2=>2CXC8H17O 3.476e+12 0.000 -1000.00
-DXC8H17+AXC8H17O2=>DXC8H17O+AXC8H17O 3.476e+12 0.000 -1000.00
-BXC8H17+AXC8H17O2=>BXC8H17O+AXC8H17O 3.476e+12 0.000 -1000.00
-CXC8H17+AXC8H17O2=>CXC8H17O+AXC8H17O 3.476e+12 0.000 -1000.00
-AXC8H17+AXC8H17O2=>2AXC8H17O 3.476e+12 0.000 -1000.00
-BXC8H17+BXC8H17O2=>2BXC8H17O 3.476e+12 0.000 -1000.00
-AXC8H17+BXC8H17O2=>AXC8H17O+BXC8H17O 3.476e+12 0.000 -1000.00
-DXC8H17+BXC8H17O2=>DXC8H17O+BXC8H17O 3.476e+12 0.000 -1000.00
-CXC8H17+BXC8H17O2=>CXC8H17O+BXC8H17O 3.476e+12 0.000 -1000.00
-CXC8H17+HO2=>CXC8H17O+OH 1.227e+13 0.000 -1000.00
-BXC8H17+HO2=>BXC8H17O+OH 1.227e+13 0.000 -1000.00
-AXC8H17+HO2=>AXC8H17O+OH 1.227e+13 0.000 -1000.00
-DXC8H17+HO2=>DXC8H17O+OH 1.227e+13 0.000 -1000.00
-BXC8H17+CH3O2=>BXC8H17O+CH3O 7.000e+12 0.000 -1000.00
-CXC8H17+CH3O2=>CXC8H17O+CH3O 7.000e+12 0.000 -1000.00
-AXC8H17+CH3O2=>AXC8H17O+CH3O 7.000e+12 0.000 -1000.00
-DXC8H17+CH3O2=>DXC8H17O+CH3O 7.000e+12 0.000 -1000.00
-CXC8H17O2=>CC8H16OOHXD 1.538e+13 -0.130 34359.94
-CXC8H17O2=>CC8H16OOHXB 3.012e+07 1.400 28659.89
-BXC8H17O2=BC8H16OOHXA 5.112e+09 0.780 21849.90
-BXC8H17O2=BC8H16OOHXD 3.408e+09 0.780 21849.90
-DXC8H17O2=DC8H16OOHXD 1.704e+09 0.780 21849.90
-AXC8H17O2=AC8H16OOHXA 3.408e+09 0.780 21849.90
-AXC8H17O2=AC8H16OOHXB 1.002e+11 0.130 19469.89
-DXC8H17O2=DC8H16OOHXB 1.002e+11 0.130 19469.89
-CXC8H17O2=CC8H16OOHXA 1.857e+08 1.000 21070.03
-AXC8H17O2=AC8H16OOHXD 1.781e+08 0.800 21400.10
-DXC8H17O2=DC8H16OOHXA 2.671e+08 0.800 21400.10
-BXC8H17O2=>BC8H16OOHXC 2.814e+10 0.330 26700.05
-DXC8H17O2=>DC8H16OOHXC 2.814e+10 0.330 26700.05
-AXC8H17O2=AC8H16OOHXC 8.044e+06 0.960 14289.91
-BXC8H17O2=>IXC8H16+HO2 1.330e+10 0.930 29799.95
-CXC8H17O2=>JXC8H16+HO2 1.330e+10 0.930 29799.95
-CXC8H17O2=>IXC8H16+HO2 1.330e+10 0.930 29799.95
-DXC8H17O2=>JXC8H16+HO2 1.330e+10 0.930 29799.95
-CXC8H17O2+HO2=>CXC8H17O2H+O2 1.750e+10 0.000 -3275.10
-AXC8H17O2+HO2=>AXC8H17O2H+O2 1.750e+10 0.000 -3275.10
-BXC8H17O2+HO2=>BXC8H17O2H+O2 1.750e+10 0.000 -3275.10
-DXC8H17O2+HO2=>DXC8H17O2H+O2 1.750e+10 0.000 -3275.10
-H2O2+DXC8H17O2=>HO2+DXC8H17O2H 2.400e+12 0.000 10000.00
-H2O2+AXC8H17O2=>HO2+AXC8H17O2H 2.400e+12 0.000 10000.00
-H2O2+BXC8H17O2=>HO2+BXC8H17O2H 2.400e+12 0.000 10000.00
-H2O2+CXC8H17O2=>HO2+CXC8H17O2H 2.400e+12 0.000 10000.00
-BXC8H17O2+CH3O2=>BXC8H17O+CH3O+O2 1.400e+16 -1.610 1859.94
-AXC8H17O2+CH3O2=>AXC8H17O+CH3O+O2 1.400e+16 -1.610 1859.94
-CXC8H17O2+CH3O2=>CXC8H17O+CH3O+O2 1.400e+16 -1.610 1859.94
-DXC8H17O2+CH3O2=>DXC8H17O+CH3O+O2 1.400e+16 -1.610 1859.94
-AXC8H17O2+DXC8H17O2=>AXC8H17O+DXC8H17O+O2 1.400e+16 -1.610 1859.94
-2DXC8H17O2=>O2+2DXC8H17O 1.400e+16 -1.610 1859.94
-CXC8H17O2+DXC8H17O2=>CXC8H17O+DXC8H17O+O2 1.400e+16 -1.610 1859.94
-AXC8H17O2+CXC8H17O2=>AXC8H17O+CXC8H17O+O2 1.400e+16 -1.610 1859.94
-2CXC8H17O2=>O2+2CXC8H17O 1.400e+16 -1.610 1859.94
-BXC8H17O2+CXC8H17O2=>BXC8H17O+CXC8H17O+O2 1.400e+16 -1.610 1859.94
-2AXC8H17O2=>O2+2AXC8H17O 1.400e+16 -1.610 1859.94
-AXC8H17O2+BXC8H17O2=>AXC8H17O+BXC8H17O+O2 1.400e+16 -1.610 1859.94
-2BXC8H17O2=>O2+2BXC8H17O 1.400e+16 -1.610 1859.94
-BXC8H17O2+DXC8H17O2=>BXC8H17O+DXC8H17O+O2 1.400e+16 -1.610 1859.94
-I-C8H18+DXC8H17O2=>BXC8H17+DXC8H17O2H 4.032e+12 0.000 17700.05
-I-C8H18+DXC8H17O2=>CXC8H17+DXC8H17O2H 2.000e+12 0.000 16000.00
-I-C8H18+DXC8H17O2=>DXC8H17+DXC8H17O2H 1.210e+13 0.000 20429.97
-I-C8H18+DXC8H17O2=>AXC8H17+DXC8H17O2H 1.814e+13 0.000 20429.97
-I-C8H18+CXC8H17O2=>CXC8H17+CXC8H17O2H 2.000e+12 0.000 16000.00
-I-C8H18+CXC8H17O2=>DXC8H17+CXC8H17O2H 1.210e+13 0.000 20429.97
-I-C8H18+CXC8H17O2=>AXC8H17+CXC8H17O2H 1.814e+13 0.000 20429.97
-I-C8H18+CXC8H17O2=>BXC8H17+CXC8H17O2H 4.032e+12 0.000 17700.05
-I-C8H18+BXC8H17O2=>AXC8H17+BXC8H17O2H 1.814e+13 0.000 20429.97
-I-C8H18+BXC8H17O2=>BXC8H17+BXC8H17O2H 4.032e+12 0.000 17700.05
-I-C8H18+BXC8H17O2=>DXC8H17+BXC8H17O2H 1.210e+13 0.000 20429.97
-I-C8H18+BXC8H17O2=>CXC8H17+BXC8H17O2H 2.000e+12 0.000 16000.00
-I-C8H18+AXC8H17O2=>CXC8H17+AXC8H17O2H 2.000e+12 0.000 16000.00
-I-C8H18+AXC8H17O2=>BXC8H17+AXC8H17O2H 4.032e+12 0.000 17700.05
-I-C8H18+AXC8H17O2=>AXC8H17+AXC8H17O2H 1.814e+13 0.000 20429.97
-CXC8H17O2H=>CXC8H17O+OH 1.000e+16 0.000 42299.95
-DXC8H17O2H=>DXC8H17O+OH 1.000e+16 0.000 42299.95
-BXC8H17O2H=>BXC8H17O+OH 1.000e+16 0.000 42299.95
-AXC8H17O2H=>AXC8H17O+OH 1.000e+16 0.000 42299.95
-YXC7H15+CH2O=AXC8H17O 1.000e+11 0.000 11900.10
-TXC4H9+I-C3H7CHO=BXC8H17O 1.000e+11 0.000 11900.10
-I-C3H7+TXC4H9CHO=BXC8H17O 1.000e+11 0.000 11900.10
-NEOXC5H11+CH3COCH3=CXC8H17O 1.000e+11 0.000 11900.10
-DXC8H17O=>PXC7H15+CH2O 6.076e+22 -2.685 20469.89
-BC8H16OOHXC=>IC8ETERBC+OH 1.389e+08 1.290 9890.06
-DC8H16OOHXC=>IC8ETERCD+OH 1.389e+08 1.290 9890.06
-CC8H16OOHXD=>IC8ETERCD+OH 1.389e+08 1.290 9890.06
-CC8H16OOHXB=>IC8ETERBC+OH 1.389e+08 1.290 9890.06
-AC8H16OOHXA=>IC8ETERAA+OH 6.130e+15 -1.080 18440.01
-AC8H16OOHXB=>IC8ETERAB+OH 6.130e+15 -1.080 18440.01
-BC8H16OOHXD=>IC8ETERBD+OH 6.130e+15 -1.080 18440.01
-BC8H16OOHXA=>IC8ETERAB+OH 6.130e+15 -1.080 18440.01
-DC8H16OOHXD=>IC8ETERDD+OH 6.130e+15 -1.080 18440.01
-DC8H16OOHXB=>IC8ETERBD+OH 6.130e+15 -1.080 18440.01
-AC8H16OOHXC=>IC8ETERAC+OH 6.974e+09 0.100 9330.07
-CC8H16OOHXA=>IC8ETERAC+OH 6.974e+09 0.100 9330.07
-AC8H16OOHXD=>IC8ETERAD+OH 9.621e+07 0.690 10969.89
-DC8H16OOHXA=>IC8ETERAD+OH 9.621e+07 0.690 10969.89
-BC8H16OOHXC=IXC8H16+HO2 1.016e+10 0.790 15099.90
-DC8H16OOHXC=JXC8H16+HO2 1.016e+10 0.790 15099.90
-CC8H16OOHXD=>JXC8H16+HO2 1.016e+10 0.790 15099.90
-CC8H16OOHXB=IXC8H16+HO2 1.016e+10 0.790 15099.90
-DC8H16OOHXB=>OH+CH2O+OXC7H14 1.319e+06 2.400 22789.91
-BC8H16OOHXA=>OH+I-C3H7CHO+IXC4H8 1.319e+06 2.400 22789.91
-DC8H16OOHXD=>OH+CH2O+PXC7H14 1.319e+06 2.400 22789.91
-BC8H16OOHXD=>OH+TXC4H9CHO+C3H6 1.319e+06 2.400 22789.91
-AC8H16OOHXB=>OH+CH2O+YXC7H14 1.319e+06 2.400 22789.91
-AC8H16OOHXA=>OH+CH2O+XXC7H14 1.319e+06 2.400 22789.91
-BC8H16OOHXD+O2=BC8H16OOHXDO2 1.034e+11 0.230 -1580.07
-AC8H16OOHXA+O2=AC8H16OOHXAO2 1.034e+11 0.230 -1580.07
-AC8H16OOHXD+O2=AC8H16OOHXDO2 1.034e+11 0.230 -1580.07
-CC8H16OOHXA+O2=CC8H16OOHXAO2 1.034e+11 0.230 -1580.07
-DC8H16OOHXA+O2=DC8H16OOHXAO2 1.034e+11 0.230 -1580.07
-DC8H16OOHXD+O2=>DC8H16OOHXDO2 1.034e+11 0.230 -1580.07
-BC8H16OOHXA+O2=BC8H16OOHXAO2 1.034e+11 0.230 -1580.07
-DC8H16OOHXB+O2=DC8H16OOHXBO2 4.449e+14 -0.920 -130.02
-AC8H16OOHXB+O2=AC8H16OOHXBO2 4.449e+14 -0.920 -130.02
-AC8H16OOHXC+O2=AC8H16OOHXCO2 4.478e+10 0.400 -799.95
-IC8KETAB=>I-C3H7CHO+TXC3H6CHO+OH 6.065e+15 0.000 42299.95
-IC8KETDB=>TXC4H9CHO+CH3CHCHO+OH 6.065e+15 0.000 42299.95
-IC8KETBA=>CH2O+IC3H7COC3H6XT+OH 6.065e+15 0.000 42299.95
-IC8KETBD=>CH2O+TC4H9COC2H4S+OH 6.065e+15 0.000 42299.95
-IC8KETAA=>CH2O+DC6H12CHOXD+OH 6.065e+15 0.000 42299.95
-IC8KETDD=>CH2O+HXC6H12CHO+OH 6.065e+15 0.000 42299.95
-IC8KETAC=>CH3COCH3+TXC4H8CHO+OH 6.065e+15 0.000 42299.95
-IC8ETERAA+OH=>XXC7H14+HCO+H2O 1.045e+12 0.000 0.00
-IC8ETERAA+OH=>I-C3H5CHO+IXC4H9+H2O 1.045e+12 0.000 0.00
-IC8ETERAB+OH=>YXC7H14+HCO+H2O 1.045e+12 0.000 0.00
-IC8ETERAB+OH=>IXC4H8+I-C3H7CO+H2O 1.045e+12 0.000 0.00
-IC8ETERBD+OH=>OXC7H14+HCO+H2O 1.045e+12 0.000 0.00
-IC8ETERBD+OH=>C3H6+TXC4H9CO+H2O 1.045e+12 0.000 0.00
-IC8ETERDD+OH=>C2H3CHO+NEOXC5H11+H2O 1.045e+12 0.000 0.00
-IC8ETERDD+OH=>CH2O+PC7H13XO+H2O 1.045e+12 0.000 0.00
-IC8ETERAD+OH=>C3H6+TXC4H8CHO+H2O 1.045e+12 0.000 0.00
-IC8ETERAD+OH=>IXC4H8+IXC3H6CHO+H2O 1.045e+12 0.000 0.00
-IC8ETERBC+OH=>I-C3H5CHO+TXC4H9+H2O 1.045e+12 0.000 0.00
-IC8ETERBC+OH=>IXC3H6CO+TXC4H9+H2O 1.045e+12 0.000 0.00
-IC8ETERCD+OH=>CH2O+PC7H13XO+H2O 1.045e+12 0.000 0.00
-IC8ETERCD+OH=>I-C3H5CHO+TXC4H9+H2O 1.045e+12 0.000 0.00
-IC8ETERAC+OH=>IXC4H8+TXC3H6CHO+H2O 1.045e+12 0.000 0.00
-IC8ETERAC+OH=>CH2O+YC7H13XY2+H2O 1.045e+12 0.000 0.00
-IC8ETERAA+HO2=>XXC7H14+HCO+H2O2 1.988e+13 0.000 17700.05
-IC8ETERAA+HO2=>I-C3H5CHO+IXC4H9+H2O2 1.988e+13 0.000 17700.05
-IC8ETERAB+HO2=>IXC4H8+I-C3H7CO+H2O2 1.988e+13 0.000 17700.05
-IC8ETERAB+HO2=>YXC7H14+HCO+H2O2 1.988e+13 0.000 17700.05
-IC8ETERBD+HO2=>OXC7H14+HCO+H2O2 1.988e+13 0.000 17700.05
-IC8ETERBD+HO2=>C3H6+TXC4H9CO+H2O2 1.988e+13 0.000 17700.05
-IC8ETERDD+HO2=>C2H3CHO+NEOXC5H11+H2O2 1.988e+13 0.000 17700.05
-IC8ETERAD+HO2=>C3H6+TXC4H8CHO+H2O2 1.988e+13 0.000 17700.05
-IC8ETERBC+HO2=>IXC3H6CO+TXC4H9+H2O2 1.988e+13 0.000 17700.05
-IC8ETERBC+HO2=>I-C3H5CHO+TXC4H9+H2O2 1.988e+13 0.000 17700.05
-IC8ETERCD+HO2=>CH2O+PC7H13XO+H2O2 1.988e+13 0.000 17700.05
-IC8ETERCD+HO2=>I-C3H5CHO+TXC4H9+H2O2 1.988e+13 0.000 17700.05
-IC8ETERAC+HO2=>IXC4H8+TXC3H6CHO+H2O2 1.988e+13 0.000 17700.05
-IC8ETERAC+HO2=>CH2O+YC7H13XY2+H2O2 1.988e+13 0.000 17700.05
-AC8H16OOHXBO2=>IC8KETAB+OH 2.628e+03 2.400 19900.10
-AC8H16OOHXAO2=>IC8KETAA+OH 2.594e+04 1.900 18799.95
-AC8H16OOHXCO2=>IC8KETAC+OH 1.032e+07 1.000 18070.03
-BC8H16OOHXDO2=>IC8KETBD+OH 5.786e+01 2.900 17000.00
-BC8H16OOHXAO2=>IC8KETBA+OH 5.786e+01 2.900 17000.00
-DC8H16OOHXDO2=>IC8KETDD+OH 2.594e+04 1.900 18799.95
-DC8H16OOHXBO2=>IC8KETDB+OH 2.628e+03 2.400 19900.10
-BC8H16OOHXAO2=AC8H15GOOHGAB 8.805e+08 0.780 21849.90
-DC8H16OOHXBO2=DC8H15GOOHGBD 4.402e+08 0.780 21849.90
-DC8H16OOHXBO2=AC8H15GOOHGBD 1.321e+09 0.780 21849.90
-DC8H16OOHXAO2=AC8H15GOOHGAD 8.805e+08 0.780 21849.90
-AC8H16OOHXAO2=BC8H15GOOHGAA 2.465e+11 0.130 19469.89
-AC8H16OOHXDO2=BC8H15GOOHGAD 2.465e+11 0.130 19469.89
-DC8H16OOHXDO2=BC8H15GOOHGDD 2.465e+11 0.130 19469.89
-DC8H16OOHXAO2=BC8H15GOOHGAD 2.465e+11 0.130 19469.89
-CC8H16OOHXAO2=BC8H15GOOHGAC 4.422e+10 0.130 19500.00
-BC8H15GOOHGAC=>XC8OOHA+HO2 7.320e+10 0.790 15099.90
-AC8H15GOOHGAC=>CGOOHGETRAA+OH 3.380e+15 -1.080 18400.10
-AC8H15GOOHGAD=>AGOOHGETRAD+OH 3.380e+15 -1.080 18440.01
-AC8H15GOOHGAD=>DGOOHGETRAA+OH 3.380e+15 -1.080 18440.01
-BC8H15GOOHGDD=>DGOOHGETRBD+OH 3.380e+15 -1.080 18440.01
-AC8H15GOOHGBD=>BGOOHGETRAD+OH 3.380e+15 -1.080 18440.01
-AC8H15GOOHGBD=DGOOHGETRAB+OH 3.380e+15 -1.080 18440.01
-DC8H15GOOHGBD=>DGOOHGETRBD+OH 3.380e+15 -1.080 18440.01
-DC8H15GOOHGBD=>BGOOHGETRDD+OH 3.380e+15 -1.080 18440.01
-AC8H15GOOHGAB=>BGOOHGETRAA+OH 3.380e+15 -1.080 18440.01
-AC8H15GOOHGAB=>AGOOHGETRAB+OH 3.380e+15 -1.080 18440.01
-DC8H15GOOHGAB=>BGOOHGETRAD+OH 3.380e+15 -1.080 18440.01
-DC8H15GOOHGAB=>AGOOHGETRBD+OH 3.380e+15 -1.080 18440.01
-BC8H15GOOHGAD=>AGOOHGETRBD+OH 3.380e+15 -1.080 18440.01
-BC8H15GOOHGAD=DGOOHGETRAB+OH 3.380e+15 -1.080 18440.01
-DC8H15GOOHGAD=>DGOOHGETRAD+OH 3.380e+15 -1.080 18440.01
-BC8H15GOOHGAA=>AGOOHGETRAB+OH 3.380e+15 -1.080 18440.01
-CC8H16OOHXAO2=AC8H15GOOHGAC 8.800e+08 0.780 21900.10
-AC8H16OOHXDO2=DC8H15GOOHGAD 4.402e+08 0.780 21849.90
-AC8H16OOHXBO2=DC8H15GOOHGAB 8.805e+08 0.780 21849.90
-AC8H16OOHXBO2=AC8H15GOOHGAB 8.805e+08 0.780 21849.90
-BC8H16OOHXDO2=DC8H15GOOHGBD 4.402e+08 0.780 21849.90
-AC8H15GOOHGAC=>AGOOHGETRAC+OH 3.502e+10 0.100 9330.07
-BC8H15GOOHGAC=>AGOOHGETRBC+OH 2.155e+08 1.290 9890.06
-XC8OOHA=>OH+CH2O+C3H6+IXC4H7 1.000e+16 0.000 42299.95
-DGOOHGETRAD=>OH+2CH2O+C2H3+IXC4H8 9.147e+15 0.000 42299.95
-DGOOHGETRAD=>OH+CH2O+CH2CH2CHO+IXC4H8 9.147e+15 0.000 42299.95
-AGOOHGETRBD=>OH+CH2O+C3H6+IXC4H7O 9.147e+15 0.000 42299.95
-DGOOHGETRBD=>OH+CH2O+TXC4H9+C2H3CHO 9.147e+15 0.000 42299.95
-BGOOHGETRDD=>OH+HCO+TXC4H9+C3H5O 9.147e+15 0.000 42299.95
-DGOOHGETRAA=>OH+2CH2O+T-C3H5+C3H6 9.147e+15 0.000 42299.95
-AGOOHGETRAD=>OH+2CH2O+C3H6+T-C3H5 9.147e+15 0.000 42299.95
-CGOOHGETRAA=>OH+CH3COCH3+CH2O+IXC4H7 9.147e+15 0.000 42299.95
-AGOOHGETRBC=>OH+CH2O+CH3COCH3+IXC4H7 9.147e+15 0.000 42299.95
-AGOOHGETRAC=>OH+CH2O+CH3COCH3+IXC4H7 9.147e+15 0.000 42299.95
-AGOOHGETRAB=>OH+CH2O+I-C3H5CHO+I-C3H7 9.147e+15 0.000 42299.95
-BGOOHGETRAA=>OH+I-C3H7CHO+CH2O+T-C3H5 9.147e+15 0.000 42299.95
-BGOOHGETRAD=>OH+IXC4H8+CH2O+CH2CH2CHO 9.147e+15 0.000 42299.95
-DC8H16OOHXB=>CH2O+CC6H11XB+OH+CH3 1.522e+13 0.240 29830.07
-CC8H16OOHXA=>IXC4H8+TC4H8O2HXI 1.522e+13 0.240 29830.07
-DC8H16OOHXB=>CH2O+NEOXC6H11+OH+CH3 1.522e+13 0.240 29830.07
-DC8H16OOHXD=>NEOXC5H11+A-C3H5OOH 1.522e+13 0.240 29830.07
-BC8H16OOHXA=>I-C3H7CHO+T-C3H5+OH+CH3 1.522e+13 0.240 29830.07
-AC8H16OOHXB=>CH2O+CC6H11XB+OH+CH3 1.522e+13 0.240 29830.07
-AC8H16OOHXB=>CH2O+P-C3H4+I-C3H7+OH+CH3 1.522e+13 0.240 29830.07
-AC8H16OOHXA=>IXC4H7OOH+TXC4H9 1.522e+13 0.240 29830.07
-AC8H16OOHXA=>CH2O+A-C3H4+I-C3H7+OH+CH3 1.522e+13 0.240 29830.07
-AC8H16OOHXC=>IXC4H8+IC4H8O2HXT 1.522e+13 0.240 29830.07
-BC8H16OOHXD=>C2H3CHO+TXC4H9+OH+CH3 1.522e+13 0.240 29830.07
-AC8H16OOHXD=>C3H6+NEOXC5H10OOH 1.522e+13 0.240 29830.07
-CC8H16OOHXA=>CH3COCH3+IXC4H7+OH+CH3 1.522e+13 0.240 29830.07
-C3H6+H=I-C3H7 +1.1100e+50 -1.0800e+01 +2.0202e+04 !! ref. J.A. MILLER, S.J. KLIPPENSTEIN, J.PHYS.CHEM.A 117(2013) 2718-2727
-PLOG / +1.3000e-03 +1.3500e+44 -1.0680e+01 +8.1964e+03 /
-PLOG / +1.3000e-03 +2.170e+130 -3.2580e+01 +1.3614e+05 /
-PLOG / +4.0000e-02 +2.1100e+57 -1.4230e+01 +1.5147e+04 /
-PLOG / +4.0000e-02 +2.2500e+29 -5.8400e+00 +4.2419e+03 /
-PLOG / +1.0000e+00 +3.2600e+61 -1.4940e+01 +2.0161e+04 /
-PLOG / +1.0000e+00 +1.0600e+30 -5.6300e+00 +5.6134e+03 /
-PLOG / +1.0000e+01 +5.3000e+56 -1.3120e+01 +2.0667e+04 /
-PLOG / +1.0000e+01 +6.1100e+26 -4.4400e+00 +5.1823e+03 /
-PLOG / +1.0000e+02 +1.1100e+50 -1.0800e+01 +2.0202e+04 /
-PLOG / +1.0000e+02 +2.7300e+23 -3.2600e+00 +4.5970e+03 /
-I-C3H7+H=C2H5+CH3 +2.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. GLAUDE,P.A. ET AL,PROC. COMBUST. INST
-I-C3H7+OH=C3H6+H2O +2.4100e+13 +0.0000e+00 +0.0000e+00 !! ref. TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887(1988)
-I-C3H7+O=CH3COCH3+H +4.1000e+13 +0.0000e+00 +0.0000e+00 !! ref. HOYERMANN, ET AL PCI 33, 283-291(2011)
-I-C3H7+O=CH3CHO+CH3 +4.5600e+13 +0.0000e+00 +0.0000e+00 !! ref. HOYERMANN, ET AL PCI 33, 283-291(2011)
-I-C3H7+O=C3H6+OH +2.7400e+13 +0.0000e+00 +0.0000e+00 !! ref. HOYERMANN, ET AL PCI 33, 283-291(2011)
-I-C3H7+HO2=I-C3H7O+OH +2.5800e+16 -1.1780e+00 +1.1480e+02
-I-C3H7+CH3O2=I-C3H7O+CH3O +2.5800e+16 -1.1780e+00 +1.1480e+02
-I-C3H7+O2=I-C3H7O2 +1.6700e+29 -5.1500e+00 +5.03645e+03 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +7.3300e+05 +1.3300e+00 -6.34564e+03 /
-PLOG / +1.0000e-01 +2.2400e+11 -1.0500e-01 -3.69787e+03 /
-PLOG / +1.0000e+00 +1.5400e+18 -2.0200e+00 -4.98567e+02 /
-PLOG / +1.0000e+01 +6.7400e+27 -4.8500e+00 +3.77982e+03 /
-PLOG / +1.0000e+02 +1.6700e+29 -5.1500e+00 +5.03645e+03 /
-I-C3H7+O2=HO2+C3H6 +9.8400e+07 +1.3400e+00 +5.37912e+03 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +5.9100e+09 +4.2800e-01 -1.43857e+03 /
-PLOG / +1.0000e-01 +1.6000e+14 -8.4500e-01 +1.42377e+03 /
-PLOG / +1.0000e+00 +4.0500e+18 -2.0700e+00 +4.97147e+03 /
-PLOG / +1.0000e+01 +4.9100e+17 -1.6600e+00 +6.96404e+03 /
-PLOG / +1.0000e+02 +9.8400e+07 +1.3400e+00 +5.37912e+03 /
-I-C3H7O2=C3H6+HO2 +6.4000e+25 -4.0200e+00 +3.49139e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +1.6100e+75 -2.0600e+01 +4.6203e+04 /
-PLOG / +1.0000e-01 +1.7200e+66 -1.7300e+01 +4.54589e+04 /
-PLOG / +1.0000e+00 +4.0300e+56 -1.4000e+01 +4.40102e+04 /
-PLOG / +1.0000e+01 +1.2900e+40 -8.5800e+00 +3.94186e+04 /
-PLOG / +1.0000e+02 +6.4000e+25 -4.0200e+00 +3.49139e+04 /
-I-C3H7+O2=C3H6OOH2X1 +3.5600e+10 -1.1600e-01 +7.05645e+03 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +4.8600e+10 -1.5600e+00 -7.08183e+02 /
-PLOG / +1.0000e-01 +3.7600e+11 -1.4800e+00 +4.70031e+02 /
-PLOG / +1.0000e+00 +4.0800e+12 -1.4500e+00 +2.16878e+03 /
-PLOG / +1.0000e+01 +1.1300e+14 -1.5000e+00 +5.25342e+03 /
-PLOG / +1.0000e+02 +3.5600e+10 -1.1600e-01 +7.05645e+03 /
-I-C3H7+O2=OH+C3H6O1-2 +1.3500e+14 -8.3200e-01 +1.26015e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +7.4300e+02 +2.0400e+00 -2.16311e+03 /
-PLOG / +1.0000e-01 +3.0300e+07 +7.0800e-01 +6.92028e+02 /
-PLOG / +1.0000e+00 +4.0000e+13 -1.0300e+00 +5.01464e+03 /
-PLOG / +1.0000e+01 +2.8100e+18 -2.3100e+00 +1.01193e+04 /
-PLOG / +1.0000e+02 +1.3500e+14 -8.3200e-01 +1.26015e+04 /
-I-C3H7O2=OH+C3H6O1-2 +7.6000e+36 -7.6700e+00 +4.65002e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +3.6700e+87 -2.5300e+01 +5.10301e+04 /
-PLOG / +1.0000e-01 +1.2400e+72 -1.9800e+01 +4.91111e+04 /
-PLOG / +1.0000e+00 +1.3500e+67 -1.7700e+01 +5.08045e+04 /
-PLOG / +1.0000e+01 +1.9400e+53 -1.3000e+01 +4.93824e+04 /
-PLOG / +1.0000e+02 +7.6000e+36 -7.6700e+00 +4.65002e+04 /
-I-C3H7O2=C3H6OOH2X1 +2.2200e+18 -2.3500e+00 +3.32447e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +6.0000e+33 -8.9400e+00 +3.04423e+04 /
-PLOG / +1.0000e-01 +2.4800e+34 -8.6200e+00 +3.29047e+04 /
-PLOG / +1.0000e+00 +2.0100e+33 -7.7500e+00 +3.48901e+04 /
-PLOG / +1.0000e+01 +4.6200e+27 -5.5500e+00 +3.50367e+04 /
-PLOG / +1.0000e+02 +2.2200e+18 -2.3500e+00 +3.32447e+04 /
-C3H6OOH2X1=HO2+C3H6 +1.0400e+23 -3.2500e+00 +2.02479e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-!!PLOG / +1.0000e-02 +1.2700e-80 +2.7800e+01 -1.57525e+04 / !! bad activation energy, rev. rate coefficient exceeds the collision limit at low temperatures
-!!PLOG / +1.0000e-01 +3.0700e-68 +2.4100e+01 -1.36247e+04 / !! bad activation energy, rev. rate coefficient exceeds the collision limit at low temperatures
-PLOG / +1.0000e+00 +7.1600e-48 +1.8100e+01 -6.62037e+03 / !! k_rev exceeds the collision limit at p <= 1 atm, T >= 2700 K
-PLOG / +1.0000e+01 +5.0400e-23 +1.0500e+01 +2.46501e+03 /
-PLOG / +1.0000e+02 +1.0400e+23 -3.2500e+00 +2.02479e+04 /
-C3H6OOH2X1=OH+C3H6O1-2 +2.9800e+18 -2.0000e+00 +1.42508e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +2.3100e-06 +4.5800e+00 +2.7747e+03 /
-PLOG / +1.0000e-01 +3.3700e+00 +2.8900e+00 +5.13002e+03 /
-PLOG / +1.0000e+00 +1.1500e+09 +5.2100e-01 +9.00753e+03 /
-PLOG / +1.0000e+01 +5.4000e+16 -1.6400e+00 +1.26945e+04 /
-PLOG / +1.0000e+02 +2.9800e+18 -2.0000e+00 +1.42508e+04 /
-! low temp. chem. RO2+RO2
-I-C3H7O2+CH3O2=>I-C3H7O+CH3O+O2 +6.2000e+09 +0.0000e+00 +0.0000e+00 !! ref. JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458
-I-C3H7O2+CH3O2=>CH3COCH3+CH3OH+O2 +6.2000e+09 +0.0000e+00 +0.0000e+00 !! ref. JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458
-I-C3H7O2+C2H5O2=>I-C3H7O+C2H5O+O2 +1.0200e+09 +0.0000e+00 +0.0000e+00 !! ref. JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458
-I-C3H7O2+C2H5O2=>CH3COCH3+C2H5OH+O2 +1.0200e+09 +0.0000e+00 +0.0000e+00 !! ref. JOHNSON, D.; PRICE, D.W.; MARSTON, G.; ATMOS. ENVIRON. 38(2004) 1447 - 1458
-I-C3H7O2+I-C3H7O2=>I-C3H7O+I-C3H7O+O2 +1.4000e+16 -1.6100e+00 +1.8600e+03
-I-C3H7O2+CH3CO3=>I-C3H7O+CH3CO2+O2 +1.4000e+16 -1.6100e+00 +1.8600e+03
-I-C3H7O2+CH3=I-C3H7O+CH3O +7.0000e+12 +0.0000e+00 -1.0000e+03
-I-C3H7O2+C2H5=I-C3H7O+C2H5O +7.0000e+12 +0.0000e+00 -1.0000e+03
-I-C3H7O2+I-C3H7=I-C3H7O+I-C3H7O +7.0000e+12 +0.0000e+00 -1.0000e+03
-I-C3H7O2+N-C3H7=I-C3H7O+N-C3H7O +7.0000e+12 +0.0000e+00 -1.0000e+03
-I-C3H7O=CH3CHO+CH3 +6.4200e+27 -4.6300e+00 +1.8400e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +1.7600e+31 -7.2000e+00 +1.6400e+04 /
-PLOG / +1.0000e-01 +1.1800e+35 -7.9700e+00 +1.8000e+04 /
-PLOG / +1.0000e+00 +8.1000e+35 -7.8800e+00 +1.8900e+04 /
-PLOG / +1.0000e+01 +1.0900e+34 -6.9300e+00 +1.9200e+04 /
-PLOG / +1.0000e+02 +6.4200e+27 -4.6300e+00 +1.8400e+04 /
-I-C3H7O=CH3COCH3+H +1.3700e+34 -7.0200e+00 +2.2800e+04 !! ref. ZADOR AND MILLER, PROC. COMBUST. 34(2013) 519-526
-PLOG / +5.2600e-03 +4.2600e+04 +1.5000e-01 +8.9900e+03 /
-PLOG / +1.0000e-01 +2.9100e+14 -2.3100e+00 +1.3000e+04 /
-PLOG / +1.0000e+00 +9.1300e+21 -4.1800e+00 +1.6000e+04 /
-PLOG / +1.0000e+01 +4.6400e+28 -5.7900e+00 +1.9200e+04 /
-PLOG / +1.0000e+02 +1.3700e+34 -7.0200e+00 +2.2800e+04 /
-I-C3H7O+O2=CH3COCH3+HO2 +9.0900e+09 +0.0000e+00 +3.9000e+02 !! ref. BALLA ET AL., CHEM. PHYSICS, 99, 323(1985)
-
-C3H6OOH2X1+O2=C3H6OOH2X1O2 4.520e+12 0.000 0.00
-C3H6OOH2X1O2=>C3KET21+OH 3.000e+11 0.000 23849.90
-IXC4H10+H=IXC4H9+H2 1.560e+08 1.943 7898.33
-IXC4H10(+M)=CH3+I-C3H7(+M) +2.5200e+31 -4.1020e+00 +9.1495e+04 !! ref. OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108
-LOW / +2.4100e+19 +0.0000e+00 +5.2576e+04 /
-TROE / +3.6620e-01 +8.1530e+02 +6.0790e+01 +1.0000e+20 /
-IXC4H10=TXC4H9+H +2.5100e+98 -2.3810e+01 +1.4530e+05 !! ref. OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108
-IXC4H10=IXC4H9+H +9.8500e+95 -2.3110e+01 +1.4760e+05 !! ref. OEHLSCHLAEGER ET AL. J. PHYS. CHEM. A 2004, 108
-IXC4H10+OH=IXC4H9+H2O 6.654e+04 2.665 -168.98 !! JOE MICHAELS SYMP. PAPER 2008.
-IXC4H9=C3H6+CH3 +2.68765606e+28 -4.31510745e+00 +3.80665531e+04
-PLOG / +1.0000e-02 +3.06678836e+59 -1.48679929e+01 +4.45949176e+04 /
-PLOG / +1.0000e-01 +2.73169026e+56 -1.3556788e+01 +4.52360935e+04 /
-PLOG / +1.0000e+00 +5.23049393e+49 -1.11739312e+01 +4.44248061e+04 /
-PLOG / +1.0000e+01 +3.31238228e+39 -7.82434163e+00 +4.17721259e+04 /
-PLOG / +1.0000e+02 +2.68765606e+28 -4.31510745e+00 +3.80665531e+04 /
-TXC4H9=C3H6+CH3 +2.99954026e+26 -3.47712836e+00 +5.3263557e+04
-PLOG / +1.0000e-02 +2.31802144e+57 -1.40132722e+01 +5.22216763e+04 /
-PLOG / +1.0000e-01 +2.11533307e+57 -1.36178037e+01 +5.5375839e+04 /
-PLOG / +1.0000e+00 +2.0231547e+53 -1.20256567e+01 +5.7484892e+04 /
-PLOG / +1.0000e+01 +4.77650923e+43 -8.81277619e+00 +5.73612501e+04 /
-PLOG / +1.0000e+02 +2.99954026e+26 -3.47712836e+00 +5.3263557e+04 /
-IXC4H8+H=IXC4H9 +1.22111337e+21 -2.30044118e+00 +8.97295916e+03
-PLOG / +1.0000e-02 +5.08177554e+60 -1.53291958e+01 +1.82033909e+04 /
-PLOG / +1.0000e-01 +1.32987545e+57 -1.38481426e+01 +1.95398908e+04 /
-PLOG / +1.0000e+00 +1.49024916e+47 -1.05045446e+01 +1.78342512e+04 /
-PLOG / +1.0000e+01 +1.50969538e+33 -6.06218608e+00 +1.34115071e+04 /
-PLOG / +1.0000e+02 +1.22111337e+21 -2.30044118e+00 +8.97295916e+03 /
-IXC4H9=TXC4H9 +1.58476133e+25 -3.85678223e+00 +3.47611859e+04
-PLOG / +1.0000e-02 +8.77258715e+59 -1.55127981e+01 +4.24465458e+04 /
-PLOG / +1.0000e-01 +1.46467336e+56 -1.39946385e+01 +4.29907024e+04 /
-PLOG / +1.0000e+00 +2.23785573e+48 -1.12863917e+01 +4.18028818e+04 /
-PLOG / +1.0000e+01 +1.45144498e+37 -7.63709644e+00 +3.87752972e+04 /
-PLOG / +1.0000e+02 +1.58476133e+25 -3.85678223e+00 +3.47611859e+04 /
-IXC4H8+H=TXC4H9 +4.46407033e+23 -2.83965302e+00 +6.67801904e+03
-PLOG / +1.0000e-02 +5.73956633e+61 -1.53227045e+01 +1.70532182e+04 /
-PLOG / +1.0000e-01 +1.35152506e+57 -1.35640258e+01 +1.71159581e+04 /
-PLOG / +1.0000e+00 +1.18344142e+47 -1.02255249e+01 +1.46880129e+04 /
-PLOG / +1.0000e+01 +1.17235992e+36 -6.69847535e+00 +1.13111983e+04 /
-PLOG / +1.0000e+02 +4.46407033e+23 -2.83965302e+00 +6.67801904e+03 /
-IXC4H9+O2=IXC4H9O2 2.260e+12 0.000 0.00
-IXC4H9O2=>IXC4H8+HO2 2.265e+35 -7.220 39489.96
-IXC4H9O2=>IC4H8O2HXT 1.000e+11 0.000 29200.05
-IXC4H9O2=IC4H8O2HXI 7.500e+10 0.000 24400.10
-IC4H8O2HXT=>IXC4H8O+OH 3.090e+12 0.000 13400.10
-IXC4H8+HO2=IC4H8O2HXT +3.2500e+26 -4.8900e+00 +1.9948e+04
-PLOG / +1.3300e-02 +6.6200e+06 -1.4000e-01 +1.1076e+04 /
-PLOG / +1.0000e+00 +7.2000e+04 +8.8000e-01 +7.8160e+03 /
-PLOG / +1.0000e+01 +1.6900e+16 -2.2100e+00 +1.3289e+04 /
-PLOG / +1.0000e+02 +3.2500e+26 -4.8900e+00 +1.9948e+04 /
-IC4H8O2HXI=>OH+CH2O+C3H6 8.451e+15 -0.680 29169.93
-IC4H8O2HXI+O2=IC4H8OOHXIO2 2.260e+12 0.000 0.00
-IC4H8OOHXIO2=>IC4KETII+OH 5.000e+10 0.000 21400.10
-IC4KETII=>CH2O+C2H5CO+OH 1.500e+16 0.000 42000.00
-IXC4H9+HO2=>IXC4H9O+OH 7.000e+12 0.000 -1000.00
-IXC4H9O2+CH3O2=>IXC4H9O+CH3O+O2 1.400e+16 -1.610 1859.94
-IXC4H9O2+A-C3H5=>IXC4H9O+C3H5O 7.000e+12 0.000 -1000.00
-IXC4H9O2+CH3CO3=>IXC4H9O+CH3CO2+O2 1.400e+16 -1.610 1859.94
-IXC4H9O2+CH3=>IXC4H9O+CH3O 7.000e+12 0.000 -1000.00
-IXC4H9O2+IXC4H7=>IXC4H9O+IXC4H7O 7.000e+12 0.000 -1000.00
-IXC4H9O2+TXC4H9=>IXC4H9O+TXC4H9O 7.000e+12 0.000 -1000.00
-IXC4H9O2+HO2=>IXC4H9O+OH+O2 1.400e+16 -1.610 1859.94
-IXC4H9O2+H2O2=>IXC4H9O2H+HO2 2.400e+12 0.000 10000.00
-IXC4H9O2+HO2=>IXC4H9O2H+O2 1.750e+10 0.000 -3275.10
-IXC4H9O2H=>IXC4H9O+OH 1.500e+16 0.000 42500.00
-IXC4H9O=>I-C3H7+CH2O 7.146e+26 -3.657 15684.27
-TXC4H9+O2=TXC4H9O2 1.410e+13 0.000 0.00 !! different from NUIG 1.1
-IXC4H8+HO2=TC4H8O2HXI +2.0500e+13 -8.2000e-01 +1.2919e+04 !! ref. ZADOR(J. PHYS. CHEM. A., 2011,115,10218)
-PLOG / +1.3000e-02 +6.6700e+14 -2.1400e+00 +1.4188e+04 /
-PLOG / +9.8690e-01 +6.2500e+06 +6.4000e-01 +9.0730e+03 /
-PLOG / +9.8690e+00 +7.9600e+06 +8.2000e-01 +8.7710e+03 /
-PLOG / +9.8690e+01 +2.0500e+13 -8.2000e-01 +1.2919e+04 /
-TXC4H9+O2=>IXC4H8+HO2 8.370e-01 3.590 11960.09 !! almost the same as NUIG
-IXC4H8+HO2=TXC4H9O2 1.0400e-01 +3.4500e+00 +4.3380e+03 !! ref. ZADOR(J. PHYS. CHEM. A., 2011,115,10218)
-TXC4H9O2=>TC4H8O2HXI 9.000e+11 0.000 34500.00
-TC4H8O2HXI=IXC4H8O+OH +1.2100e+27 -4.6600e+00 +1.6324e+04 !! ref. ZADOR(J. PHYS. CHEM. A., 2011,115,10218)
-PLOG / +1.3000e-02 +5.2300e+17 -2.9700e+00 +8.2150e+03 /
-PLOG / +9.8690e-01 +4.3900e+22 -3.9000e+00 +1.1424e+04 /
-PLOG / +9.8690e+00 +4.0000e+25 -4.5000e+00 +1.3952e+04 /
-PLOG / +9.8690e+01 +1.2100e+27 -4.6600e+00 +1.6324e+04 /
-TXC4H9+HO2=>TXC4H9O+OH 7.000e+12 0.000 -1000.00
-TXC4H9O2+HO2=>TXC4H9O+OH+O2 1.400e+16 -1.610 1859.94
-TXC4H9O2+TXC4H9=>2TXC4H9O 7.000e+12 0.000 -1000.00
-TXC4H9O2+A-C3H5=>TXC4H9O+C3H5O 7.000e+12 0.000 -1000.00
-TXC4H9O2+CH3CO3=>TXC4H9O+CH3CO2+O2 1.400e+16 -1.610 1859.94
-2TXC4H9O2=>O2+2TXC4H9O 1.400e+16 -1.610 1859.94
-TXC4H9O2+IXC4H7=>TXC4H9O+IXC4H7O 7.000e+12 0.000 -1000.00
-TXC4H9O2+CH3O2=>TXC4H9O+CH3O+O2 1.400e+16 -1.610 1859.94
-TXC4H9O2+CH3=>TXC4H9O+CH3O 7.000e+12 0.000 -1000.00
-TXC4H9O2+C2H5O2=>TXC4H9O+C2H5O+O2 1.400e+16 -1.610 1859.94
-TXC4H9O2+HO2=>TXC4H9O2H+O2 1.750e+10 0.000 -3275.10
-TXC4H9O2+H2O2=TXC4H9O2H+HO2 2.400e+12 0.000 10000.00
-TXC4H9O2+CH2O=>TXC4H9O2H+HCO 1.300e+11 0.000 9000.00
-TXC4H9O2H=>TXC4H9O+OH 5.950e+15 0.000 42539.91
-TXC4H9O=>CH3+CH3COCH3 3.008e+25 -3.149 18657.27
-CH3CO2+M=CH3+CO2+M 4.400e+15 0.000 10500.00
-
-IXC4H8+H=IC4H7XI1+H2 +5.1010e+02 +3.2340e+00 +1.2357e+04 !! ref. J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727
-DUPLICATE
-IXC4H8+H=IC4H7XI1+H2 +3.9690e+02 +3.2520e+00 +1.2007e+04 !! ref. J.A.MILLER, S.J.KLIPPENSTEIN, J.PHYS.CHEM.A, 117(2013) 2718-2727
-DUPLICATE
-IXC4H8+O2=IC4H7XI1+HO2 +2.0000e+13 +0.0000e+00 +6.2270e+04
-IXC4H8+O=IC4H7XI1+OH +1.2000e+11 +7.0000e-01 +8.9591e+03 !! PROPENE ANALOGY IN THE SAME BASE
-IXC4H8+OH=IC4H7XI1+H2O +1.2500e+06 +2.1600e+00 +1.4140e+03 !! KHALED ET AL. 2017 PROCI
-IXC4H8+HO2=IC4H7XI1+H2O2 +9.5700e+02 +3.0590e+00 +2.07986e+04
-IXC4H8+CH3=IC4H7XI1+CH4 +7.1900e+02 +2.9380e+00 +1.3913e+04
-IXC4H7=IC4H7XI1 +4.8600e+44 -9.8400e+00 +7.3400e+04 !! ref. DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589
-PLOG / +1.0000e-01 +1.3000e+55 -1.4530e+01 +7.3800e+04 /
-PLOG / +1.0000e+00 +5.0000e+51 -1.3020e+01 +7.3300e+04 /
-PLOG / +1.0000e+01 +9.7000e+48 -1.1730e+01 +7.3700e+04 /
-PLOG / +1.0000e+02 +4.8600e+44 -9.8400e+00 +7.3400e+04 /
-
-IC4H7XI1+CH3=A-C3H4+C2H6 +1.0000e+11 +0.0000e+00 +0.0000e+00 !! ref. DAGAUT, P. ET AL., CST 71, 111(1990).
-IC4H7XI1+CH3=P-C3H4+C2H6 +1.0000e+11 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-IC4H7XI1+HCO=IXC4H8+CO +9.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-IC4H7XI1+O=C3H6+HCO +6.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-IC4H7XI1+OH=>C3H6+HCO+H +5.0000e+12 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-IC4H7XI1+HO2=>C3H6+HCO+OH +2.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-IXC4H7+O2=>A-C3H4+CH2O+OH +2.1800e+21 -2.8500e+00 +3.0755e+04 !! LASKIN ET AL. IJCK 32 589-614 2000
-PLOG / +1.0000e+00 +4.9900e+15 -1.4000e+00 +2.2428e+04 /
-PLOG / +1.0000e+01 +2.1800e+21 -2.8500e+00 +3.0755e+04 /
-IXC4H7+O2=I-C3H5CHO+OH +2.4700e+13 -4.5000e-01 +2.3017e+04 !!: LASKIN ET AL. IJCK 32 589-614 2000
-PLOG / +1.0000e+00 +1.8200e+13 -4.1000e-01 +2.2859e+04 /
-PLOG / +1.0000e+01 +2.4700e+13 -4.5000e-01 +2.3017e+04 /
-IC4H7XI1+O2=IXC4H7XI1OO +8.1000e+29 -5.3200e+00 +6.9090e+03 !! X. CHEN AND F. GOLDSMITH(2017)
-PLOG / +1.0000e-02 +4.7100e+26 -6.5700e+00 +6.9370e+03 /
-PLOG / +1.0000e-01 +2.5100e+34 -8.4000e+00 +4.8280e+03 /
-PLOG / +3.1600e-01 +9.9900e+37 -9.1300e+00 +5.5530e+03 /
-PLOG / +1.0000e+00 +1.2800e+40 -9.3900e+00 +6.8320e+03 /
-PLOG / +3.1600e+00 +8.2000e+39 -8.9900e+00 +7.8290e+03 /
-PLOG / +1.0000e+01 +4.1500e+37 -8.0100e+00 +8.1480e+03 /
-PLOG / +3.1600e+01 +8.5700e+33 -6.6800e+00 +7.7440e+03 /
-PLOG / +1.0000e+02 +8.1000e+29 -5.3200e+00 +6.9090e+03 /
-IXC4H7XI1OO=TXC3H6CHO+O +4.3000e+48 -1.0310e+01 +5.6090e+04 !! ANALOGY TO C2H3OO=CH2CHO+O
-PLOG / +1.0000e-02 +2.700e+180 -4.8190e+01 +1.6930e+05 /
-PLOG / +1.0000e-02 +1.4700e+30 -6.6400e+00 +4.1110e+04 /
-PLOG / +1.0000e-01 +3.9000e+38 -8.6900e+00 +4.2770e+04 /
-PLOG / +1.0000e-01 +9.6500e-12 +5.9600e+00 +2.2890e+04 /
-PLOG / +3.1600e-01 +4.5700e+47 -1.1210e+01 +4.7050e+04 /
-PLOG / +3.1600e-01 +3.9500e+22 -3.7100e+00 +3.6270e+04 /
-PLOG / +1.0000e+00 +7.6200e+81 -2.1280e+01 +6.5080e+04 /
-PLOG / +1.0000e+00 +2.3900e+33 -6.6200e+00 +4.1280e+04 /
-PLOG / +3.1600e+00 +1.8600e+68 -1.6830e+01 +6.0680e+04 /
-PLOG / +3.1600e+00 +6.3700e+31 -5.9600e+00 +4.1260e+04 /
-PLOG / +1.0000e+01 +2.0200e+55 -1.2690e+01 +5.5840e+04 /
-PLOG / +1.0000e+01 +2.1300e+29 -5.1000e+00 +4.0710e+04 /
-PLOG / +3.1600e+01 +1.1100e+53 -1.1790e+01 +5.6690e+04 /
-PLOG / +3.1600e+01 +4.6600e+27 -4.5000e+00 +4.0530e+04 /
-PLOG / +1.0000e+02 +4.3000e+48 -1.0310e+01 +5.6090e+04 /
-PLOG / +1.0000e+02 +5.9900e+25 -3.8500e+00 +4.0120e+04 /
-IXC4H7XI1OO=CH3CHO+CH3CO +5.7000e+29 -5.1900e+00 +3.6800e+04 !! ANALOGY TO C2H3OO=CH2O+HCO
-PLOG / +1.0000e-02 +1.660e+174 -5.5520e+01 +6.0320e+04 /
-PLOG / +1.0000e-02 +2.2700e+35 -7.9700e+00 +3.1280e+04 /
-PLOG / +1.0000e-01 +9.0300e+66 -1.7250e+01 +4.8120e+04 /
-PLOG / +1.0000e-01 +2.0800e+26 -4.9600e+00 +2.8780e+04 /
-PLOG / +3.1600e-01 +1.8200e+43 -9.8700e+00 +3.7960e+04 /
-PLOG / +3.1600e-01 +1.4500e+20 -3.0800e+00 +2.6630e+04 /
-PLOG / +1.0000e+00 +8.6400e+33 -6.8800e+00 +3.4370e+04 /
-PLOG / +1.0000e+00 +1.060e+130 -3.9380e+01 +5.4700e+04 /
-PLOG / +3.1600e+00 +7.290e+171 -4.3530e+01 +1.9190e+05 /
-PLOG / +3.1600e+00 +2.3500e+34 -6.8700e+00 +3.5700e+04 /
-PLOG / +1.0000e+01 +1.0300e+32 -6.0600e+00 +3.5500e+04 /
-PLOG / +1.0000e+01 +2.180e+175 -5.3780e+01 +6.8500e+04 /
-PLOG / +3.1600e+01 +1.8500e+34 -6.5700e+00 +3.8510e+04 /
-PLOG / +3.1600e+01 +1.070e+185 -5.4220e+01 +8.8990e+04 /
-PLOG / +1.0000e+02 +5.7000e+29 -5.1900e+00 +3.6800e+04 /
-PLOG / +1.0000e+02 +4.6800e+02 +1.8100e+00 +1.8100e+04 /
-IXC4H7XI1OO=>CH3CHO+CH3+CO +1.3300e+30 -5.1900e+00 +3.6800e+04 !! C2H3OO=>CH2O+H+CO GOLDSMITH ET AL, J. PHYS. CHEM. A 2015, 119, 7766-7779
-PLOG / +1.0000e-02 +3.880e+174 -5.5520e+01 +6.0320e+04 /
-PLOG / +1.0000e-02 +5.2900e+35 -7.9700e+00 +3.1280e+04 /
-PLOG / +1.0000e-01 +2.1100e+67 -1.7250e+01 +4.8120e+04 /
-PLOG / +1.0000e-01 +4.8500e+26 -4.9600e+00 +2.8780e+04 /
-PLOG / +3.1600e-01 +4.2600e+43 -9.8700e+00 +3.7960e+04 /
-PLOG / +3.1600e-01 +3.3700e+20 -3.0800e+00 +2.6630e+04 /
-PLOG / +1.0000e+00 +2.0200e+34 -6.8800e+00 +3.4370e+04 /
-PLOG / +1.0000e+00 +2.460e+130 -3.9380e+01 +5.4700e+04 /
-PLOG / +3.1600e+00 +1.700e+172 -4.3530e+01 +1.9190e+05 /
-PLOG / +3.1600e+00 +5.4900e+34 -6.8700e+00 +3.5700e+04 /
-PLOG / +1.0000e+01 +2.4000e+32 -6.0600e+00 +3.5500e+04 /
-PLOG / +1.0000e+01 +5.090e+175 -5.3780e+01 +6.8500e+04 /
-PLOG / +3.1600e+01 +4.3200e+34 -6.5700e+00 +3.8510e+04 /
-PLOG / +3.1600e+01 +2.490e+185 -5.4220e+01 +8.8990e+04 /
-PLOG / +1.0000e+02 +1.3300e+30 -5.1900e+00 +3.6800e+04 /
-PLOG / +1.0000e+02 +1.0900e+03 +1.8100e+00 +1.8100e+04 /
-IC4H7XI1+O2=TXC3H6CHO+O +3.4700e+13 -2.4000e-01 +8.6390e+03
-PLOG / +1.0000e-02 +1.8400e+09 +8.3000e-01 +1.9630e+03 /
-PLOG / +1.0000e-01 +2.3400e+09 +8.1000e-01 +2.0490e+03 /
-PLOG / +3.1600e-01 +4.1000e+09 +7.4000e-01 +2.2500e+03 /
-PLOG / +1.0000e+00 +1.9100e+10 +5.5000e-01 +2.8070e+03 /
-PLOG / +3.1600e+00 +4.4700e+11 +1.8000e-01 +4.0140e+03 /
-PLOG / +1.0000e+01 +2.9900e+13 -3.1000e-01 +5.8620e+03 /
-PLOG / +3.1600e+01 +3.8500e+14 -5.9000e-01 +7.7130e+03 /
-PLOG / +1.0000e+02 +3.4700e+13 -2.4000e-01 +8.6390e+03 /
-IC4H7XI1+O2=IXC3H6CO+OH +7.3300e+06 +1.4200e+00 +1.3100e+04
-PLOG / +1.0000e-02 +1.6100e+01 +2.9200e+00 +6.8220e+03 /
-PLOG / +1.0000e-01 +1.8100e+01 +2.9100e+00 +6.8630e+03 /
-PLOG / +3.1600e-01 +2.3800e+01 +2.8800e+00 +6.9590e+03 /
-PLOG / +1.0000e+00 +5.2700e+01 +2.7800e+00 +7.2380e+03 /
-PLOG / +3.1600e+00 +3.7700e+02 +2.5500e+00 +7.9480e+03 /
-PLOG / +1.0000e+01 +1.4600e+04 +2.1100e+00 +9.3560e+03 /
-PLOG / +3.1600e+01 +1.1000e+06 +1.6100e+00 +1.1330e+04 /
-PLOG / +1.0000e+02 +7.3300e+06 +1.4200e+00 +1.3100e+04 /
-IC4H7XI1+O2=I-C3H5CHO+OH +8.1600e+16 -1.3400e+00 +7.0050e+03
-PLOG / +1.0000e-02 +4.5100e+14 -8.5000e-01 +1.3190e+03 /
-PLOG / +1.0000e-01 +4.7300e+14 -8.5000e-01 +1.3370e+03 /
-PLOG / +3.1600e-01 +6.2000e+14 -8.9000e-01 +1.4300e+03 /
-PLOG / +1.0000e+00 +2.4600e+15 -1.0500e+00 +1.9120e+03 /
-PLOG / +3.1600e+00 +7.2900e+16 -1.4600e+00 +3.1940e+03 /
-PLOG / +1.0000e+01 +4.2400e+18 -1.9300e+00 +5.0940e+03 /
-PLOG / +3.1600e+01 +1.1800e+19 -2.0100e+00 +6.6660e+03 /
-PLOG / +1.0000e+02 +8.1600e+16 -1.3400e+00 +7.0050e+03 /
-IC4H7XI1+O2=CH3+CH3COCHO +4.6800e+12 -6.4000e-01 +7.3640e+03
-PLOG / +1.0000e-02 +3.8300e+08 +3.6000e-01 +2.5900e+02 /
-PLOG / +1.0000e-01 +4.1800e+08 +3.5000e-01 +2.9130e+02 /
-PLOG / +3.1600e-01 +5.8100e+08 +3.1000e-01 +4.0980e+02 /
-PLOG / +1.0000e+00 +2.3900e+09 +1.4000e-01 +9.1480e+02 /
-PLOG / +3.1600e+00 +7.4000e+10 -2.7000e-01 +2.2200e+03 /
-PLOG / +1.0000e+01 +5.2400e+12 -7.7000e-01 +4.1750e+03 /
-PLOG / +3.1600e+01 +5.0900e+13 -1.0000e+00 +6.1270e+03 /
-PLOG / +1.0000e+02 +4.6800e+12 -6.4000e-01 +7.3640e+03 /
-IC4H7XI1+O2=CH3CO+CH3CHO +1.1100e+16 -1.4800e+00 +6.9060e+03
-PLOG / +1.0000e-02 +8.0000e+14 -1.3100e+00 +1.7090e+03 /
-PLOG / +1.0000e-01 +8.2400e+14 -1.3100e+00 +1.7180e+03 /
-PLOG / +3.1600e-01 +1.0500e+15 -1.3400e+00 +1.7970e+03 /
-PLOG / +1.0000e+00 +4.1800e+15 -1.5100e+00 +2.2740e+03 /
-PLOG / +3.1600e+00 +2.3000e+18 -2.2700e+00 +4.4290e+03 /
-PLOG / +1.0000e+01 +3.0600e+17 -2.0000e+00 +4.5280e+03 /
-PLOG / +3.1600e+01 +4.9100e+18 -2.2900e+00 +6.7090e+03 /
-PLOG / +1.0000e+02 +1.1100e+16 -1.4800e+00 +6.9060e+03 /
-IC4H7XI1+O2=CH3COCH3+HCO +1.3200e+21 -2.4900e+00 +8.4390e+03
-PLOG / +1.0000e-02 +3.0300e+18 -1.9000e+00 +2.1870e+03 /
-PLOG / +1.0000e-01 +3.0500e+18 -1.9000e+00 +2.1860e+03 /
-PLOG / +3.1600e-01 +3.7300e+18 -1.9300e+00 +2.2460e+03 /
-PLOG / +1.0000e+00 +1.5000e+19 -2.1000e+00 +2.7120e+03 /
-PLOG / +3.1600e+00 +5.1900e+20 -2.5200e+00 +4.0320e+03 /
-PLOG / +1.0000e+01 +1.4900e+22 -2.9000e+00 +5.7520e+03 /
-PLOG / +3.1600e+01 +1.5600e+23 -3.1400e+00 +7.8240e+03 /
-PLOG / +1.0000e+02 +1.3200e+21 -2.4900e+00 +8.4390e+03 /
-IC4H7XI1+O2=CO2+I-C3H7 +9.1800e+18 -2.3900e+00 +8.5080e+03
-PLOG / +1.0000e-02 +1.6600e+16 -1.7700e+00 +2.1600e+03 /
-PLOG / +1.0000e-01 +1.6900e+16 -1.7700e+00 +2.1640e+03 /
-PLOG / +3.1600e-01 +2.1200e+16 -1.8000e+00 +2.2360e+03 /
-PLOG / +1.0000e+00 +8.5100e+16 -1.9700e+00 +2.7090e+03 /
-PLOG / +3.1600e+00 +2.8500e+18 -2.3900e+00 +4.0250e+03 /
-PLOG / +1.0000e+01 +1.2000e+20 -2.8100e+00 +5.8580e+03 /
-PLOG / +3.1600e+01 +6.9300e+20 -2.9800e+00 +7.7480e+03 /
-PLOG / +1.0000e+02 +9.1800e+18 -2.3900e+00 +8.5080e+03 /
-
-
-S-CH2+C3H6=IXC4H8 +6.0700e+47 -9.8500e+00 +2.2100e+04
-PLOG / +1.0000e-02 +4.8200e+57 -1.4300e+01 +1.7100e+04 /
-PLOG / +1.0000e-02 +1.1500e+45 -1.1100e+01 +6.1452e+03 /
-PLOG / +1.0000e-01 +3.8400e+59 -1.4400e+01 +1.8400e+04 /
-PLOG / +1.0000e-01 +1.8300e+45 -1.0700e+01 +6.6385e+03 /
-PLOG / +1.0000e+00 +2.1300e+58 -1.3500e+01 +2.0400e+04 /
-PLOG / +1.0000e+00 +1.3000e+40 -8.7700e+00 +5.8638e+03 /
-PLOG / +1.0000e+01 +8.4800e+52 -1.1600e+01 +2.0700e+04 /
-PLOG / +1.0000e+01 +2.2700e+32 -6.1400e+00 +4.3179e+03 /
-PLOG / +1.0000e+02 +6.0700e+47 -9.8500e+00 +2.2100e+04 /
-PLOG / +1.0000e+02 +1.2800e+24 -3.4900e+00 +2.5299e+03 /
-S-CH2+C3H6=IXC4H7+H +6.5100e+26 -3.5800e+00 +1.8900e+04
-PLOG / +1.0000e-02 +8.2000e+19 -2.0600e+00 +1.1500e+03 /
-PLOG / +1.0000e-02 +1.0800e+07 +1.6200e+00 -3.1746e+03 /
-PLOG / +1.0000e-01 +2.2700e+21 -2.4400e+00 +2.6500e+03 /
-PLOG / +1.0000e-01 +1.3700e+05 +2.1500e+00 -3.7992e+03 /
-PLOG / +1.0000e+00 +4.4400e+35 -6.5500e+00 +1.3900e+04 /
-PLOG / +1.0000e+00 +3.8900e+14 -4.2000e-01 +1.2376e+03 /
-PLOG / +1.0000e+01 +1.1800e+28 -4.0900e+00 +1.4000e+04 /
-PLOG / +1.0000e+01 +2.4500e+10 +6.7000e-01 +7.5093e+02 /
-PLOG / +1.0000e+02 +6.5100e+26 -3.5800e+00 +1.8900e+04 /
-PLOG / +1.0000e+02 +1.8100e+02 +2.9700e+00 -7.4603e+02 /
-S-CH2+C3H6=T-C3H5+CH3 +7.3600e+29 -4.2800e+00 +2.3800e+04
-PLOG / +1.0000e-02 +1.7700e+19 -1.9400e+00 +6.7900e+03 /
-PLOG / +1.0000e-02 +4.3000e+12 +1.9000e-01 -1.1041e+02 /
-PLOG / +1.0000e-01 +1.6800e+19 -1.8000e+00 +4.3100e+03 /
-PLOG / +1.0000e-01 +2.2600e+11 +5.4000e-01 +4.7810e+01 /
-PLOG / +1.0000e+00 +4.1600e+24 -3.1900e+00 +9.7600e+03 /
-PLOG / +1.0000e+00 +4.9200e+09 +1.0200e+00 +5.9977e+02 /
-PLOG / +1.0000e+01 +7.8900e+24 -3.0700e+00 +1.3900e+04 /
-PLOG / +1.0000e+01 +1.4700e+08 +1.3300e+00 +1.2284e+03 /
-PLOG / +1.0000e+02 +7.3600e+29 -4.2800e+00 +2.3800e+04 /
-PLOG / +1.0000e+02 +8.1100e+10 +5.5000e-01 +5.5065e+03 /
-T-C3H5+CH3=IXC4H7+H +5.1600e+28 -4.0300e+00 +2.3800e+04
-PLOG / +1.0000e-02 +4.1200e+29 -4.9500e+00 +8.0000e+03 /
-PLOG / +1.0000e-02 +5.7300e+15 -7.7000e-01 +1.1959e+03 /
-PLOG / +1.0000e-01 +4.8600e+30 -5.0300e+00 +1.1300e+04 /
-PLOG / +1.0000e-01 +2.0600e+13 -7.4000e-02 +1.4287e+03 /
-PLOG / +1.0000e+00 +5.3000e+29 -4.5700e+00 +1.4400e+04 /
-PLOG / +1.0000e+00 +4.4800e+10 +6.0000e-01 +1.4216e+03 /
-PLOG / +1.0000e+01 +1.3200e+30 -4.5400e+00 +1.9300e+04 /
-PLOG / +1.0000e+01 +4.1000e+06 +1.7100e+00 +1.0569e+03 /
-PLOG / +1.0000e+02 +5.1600e+28 -4.0300e+00 +2.3800e+04 /
-PLOG / +1.0000e+02 +1.3700e-01 +3.9100e+00 -3.5355e+02 /
-IXC4H8=T-C3H5+CH3 +2.1500e+64 -1.3400e+01 +1.3500e+05
-PLOG / 1.00e-02 3.76e+78 -1.87e+01 1.30e+05 /
-PLOG / 1.00e-02 3.38e+59 -1.36e+01 1.13e+05 /
-PLOG / 1.00e-01 1.75e+77 -1.79e+01 1.32e+05 /
-PLOG / 1.00e-01 4.00e+60 -1.37e+01 1.15e+05 /
-PLOG / 1.00e+00 1.16e+76 -1.72e+01 1.34e+05 /
-PLOG / 1.00e+00 1.34e+55 -1.18e+01 1.14e+05 /
-PLOG / 1.00e+01 1.62e+72 -1.58e+01 1.36e+05 /
-PLOG / 1.00e+01 2.12e+47 -9.27e+00 1.12e+05 /
-PLOG / 1.00e+02 4.30e+64 -1.34e+01 1.35e+05 /
-PLOG / 1.00e+02 1.46e+39 -6.70e+00 1.09e+05 /
-IXC4H8=IXC4H7+H +8.0500e+56 -1.1500e+01 +1.2200e+05 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROC. COMBUST. 35(2015) 223-230
-PLOG / 1.00e-02 1.83e+75 -1.76e+01 1.20e+05 /
-PLOG / 1.00e-02 5.96e+54 -1.23e+01 1.01e+05 /
-PLOG / 1.00e-01 3.46e+70 -1.60e+01 1.20e+05 /
-PLOG / 1.00e-01 2.74e+43 -8.87e+00 9.64e+04 /
-PLOG / 1.00e+00 2.16e+71 -1.59e+01 1.25e+05 /
-PLOG / 1.00e+00 1.26e+43 -8.51e+00 9.80e+04 /
-PLOG / 1.00e+01 1.28e+66 -1.42e+01 1.25e+05 /
-PLOG / 1.00e+01 9.46e+35 -6.26e+00 9.56e+04 /
-PLOG / 1.00e+02 1.61e+57 -1.15e+01 1.22e+05 /
-PLOG / 1.00e+02 8.68e+28 -4.06e+00 9.31e+04 /
-IC4H7XI1+H=IXC4H8 +1.4200e+14 -6.0000e-02 +2.4000e+01 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230
-PLOG / +1.0000e-02 +5.8200e+56 -1.4280e+01 +1.6407e+04 /
-PLOG / +1.0000e-02 +1.9500e+45 -1.1400e+01 +6.3090e+03 /
-PLOG / +1.0000e-01 +1.2400e+62 -1.5220e+01 +1.9112e+04 /
-PLOG / +1.0000e-01 +2.6500e+48 -1.1750e+01 +7.5840e+03 /
-PLOG / +1.0000e+00 +3.7700e+60 -1.4240e+01 +2.0603e+04 /
-PLOG / +1.0000e+00 +4.2800e+42 -9.5400e+00 +6.7890e+03 /
-PLOG / +1.0000e+01 +9.1000e+56 -1.2740e+01 +2.2284e+04 /
-PLOG / +1.0000e+01 +4.4400e+34 -6.7900e+00 +5.1700e+03 /
-PLOG / +1.0000e+02 +6.3900e+49 -1.0350e+01 +2.1902e+04 /
-PLOG / +1.0000e+02 +5.1100e+26 -4.1300e+00 +3.3130e+03 /
-PLOG / +1.0000e+03 +1.4200e+14 -6.0000e-02 +2.4000e+01 /
-PLOG / +1.0000e+03 +4.4200e+11 +6.5000e-01 -3.0600e+02 /
-IC4H7XI1+H=IXC4H7+H +3.7400e+28 -3.9200e+00 +1.8561e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230
-PLOG / +1.0000e-02 +3.4700e+16 -8.4000e-01 +7.1100e+02 /
-PLOG / +1.0000e-02 +4.5300e+02 +2.9400e+00 -4.3420e+03 /
-PLOG / +1.0000e-01 +1.4700e+21 -2.2600e+00 +3.1800e+03 /
-PLOG / +1.0000e-01 +3.3100e+11 +5.9000e-01 -7.4900e+02 /
-PLOG / +1.0000e+00 +1.7500e+30 -4.8200e+00 +1.0284e+04 /
-PLOG / +1.0000e+00 +1.5900e+13 +1.6000e-01 +9.6300e+02 /
-PLOG / +1.0000e+01 +7.2300e+28 -4.1700e+00 +1.3614e+04 /
-PLOG / +1.0000e+01 +1.2400e+10 +9.8000e-01 +8.4200e+02 /
-PLOG / +1.0000e+02 +3.7400e+28 -3.9200e+00 +1.8561e+04 /
-PLOG / +1.0000e+02 +1.3600e+06 +2.0600e+00 +4.4700e+02 /
-IC4H7XI1+H=T-C3H5+CH3 +9.7200e+30 -4.4400e+00 +2.2834e+04 !! ref. YE, GEORGIEVSKII, KLIPPENSTEIN, PROCEED. COMBUST. INST. 35(2015) 223-230
-PLOG / +1.0000e-02 +1.4300e+16 -5.9000e-01 +4.5730e+03 /
-PLOG / +1.0000e-02 +4.3100e+13 -1.0000e-02 +4.3500e+02 /
-PLOG / +1.0000e-01 +1.7600e+15 -3.1400e-01 +3.0870e+03 /
-PLOG / +1.0000e-01 +9.2100e+13 -2.2000e-01 +7.8200e+02 /
-PLOG / +1.0000e+00 +2.0900e+22 -2.3400e+00 +8.1570e+03 /
-PLOG / +1.0000e+00 +9.2400e+09 +1.1200e+00 +8.4400e+02 /
-PLOG / +1.0000e+01 +1.7600e+25 -3.0100e+00 +1.3177e+04 /
-PLOG / +1.0000e+01 +4.4000e+08 +1.4100e+00 +1.3510e+03 /
-PLOG / +1.0000e+02 +9.7200e+30 -4.4400e+00 +2.2834e+04 /
-PLOG / +1.0000e+02 +6.4600e+12 +2.2000e-01 +5.4690e+03 /
-
-IXC4H8+H=C3H6+CH3 +1.93202678e+11 +1.3035533e+00 +1.50855325e+04
-PLOG / +1.0000e-02 +5.84575102e+19 -1.71979462e+00 +7.30358052e+03 /
-PLOG / +1.0000e-01 +2.53518239e+27 -3.85920702e+00 +1.30947947e+04 /
-PLOG / +1.0000e+00 +8.32015681e+31 -5.03135957e+00 +1.83405586e+04 /
-PLOG / +1.0000e+01 +8.60341274e+26 -3.39703976e+00 +1.94913021e+04 /
-PLOG / +1.0000e+02 +1.93202678e+11 +1.3035533e+00 +1.50855325e+04 /
-IXC4H8+H=IXC4H7+H2 3.400e+05 2.500 2492.11
-IXC4H8+O2=IXC4H7+HO2 6.000e+12 0.000 39900.10
-IXC4H8+OH=>IXC4H7+H2O 5.200e+06 2.000 -298.04
-IXC4H8+OH=IXC4H7OH+H +8.1900e+02 +2.8400e+00 +1.0481e+04 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +2.6700e+13 +5.0000e-02 +1.0611e+04 /
-PLOG / +1.0000e-02 +2.7500e+13 +5.0000e-02 +1.0623e+04 /
-PLOG / +1.3000e-02 +2.8700e+13 +4.0000e-02 +1.0634e+04 /
-PLOG / +2.5000e-02 +1.5900e+14 -1.6000e-01 +1.1125e+04 /
-PLOG / +1.0000e-01 +3.1000e+14 -2.2000e-01 +1.1407e+04 /
-PLOG / +1.3150e-01 +3.7800e+14 -2.4000e-01 +1.1458e+04 /
-PLOG / +1.0000e+00 +9.1500e+07 +1.4200e+00 +1.0087e+04 /
-PLOG / +1.0000e+01 +3.6600e+05 +2.1400e+00 +1.0410e+04 /
-PLOG / +1.0000e+02 +8.1900e+02 +2.8400e+00 +1.0481e+04 /
-IXC4H8+OH=I-C3H5OH+CH3 +3.3000e-01 +3.7000e+00 +3.6650e+03 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +1.2900e+06 +1.6500e+00 +1.2330e+03 /
-PLOG / +1.0000e-02 +1.8200e+04 +2.1000e+00 +1.1620e+03 /
-PLOG / +1.3000e-02 +2.0400e+03 +2.4800e+00 +1.1280e+03 /
-PLOG / +2.5000e-02 +2.8800e+02 +2.8000e+00 +1.1520e+03 /
-PLOG / +1.0000e-01 +1.4000e+01 +3.2100e+00 +1.2080e+03 /
-PLOG / +1.3150e-01 +7.7100e+00 +3.2900e+00 +1.2160e+03 /
-PLOG / +1.0000e+00 +1.1300e+04 +2.5000e+00 +3.2380e+03 /
-PLOG / +1.0000e+01 +2.4100e+19 -1.7400e+00 +1.3107e+04 /
-PLOG / +1.0000e+02 +3.3000e-01 +3.7000e+00 +3.6650e+03 /
-IXC4H8+OH=SC4H7OHXI+H +4.4600e-06 +5.0300e+00 +4.1320e+03 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053; SINEAD, MOD 0509 KWZ
-PLOG / +1.3000e-03 +3.4700e+06 +1.5300e+00 +4.2880e+03 /
-PLOG / +1.0000e-02 +1.0800e+07 +1.3400e+00 +4.5760e+03 /
-PLOG / +1.3000e-02 +9.7600e+06 +1.3300e+00 +4.5890e+03 /
-PLOG / +2.5000e-02 +5.1400e+06 +1.3600e+00 +4.5940e+03 /
-PLOG / +1.0000e-01 +3.1300e+05 +1.6900e+00 +4.6030e+03 /
-PLOG / +1.3150e-01 +1.3900e+05 +1.8000e+00 +4.6030e+03 /
-PLOG / +1.0000e+00 +1.0300e+02 +2.8300e+00 +4.5300e+03 /
-PLOG / +1.0000e+01 +3.4000e-02 +3.8900e+00 +4.3900e+03 /
-PLOG / +1.0000e+02 +4.4600e-06 +5.0300e+00 +4.1320e+03 /
-
-!! SC4H7OHXI, SC4H7OHXIP, SC4H7OXI, SC4H7OOHXI adopted from NUIG 1.1 model
-SC4H7OHXI+HO2=I-C3H7CHO+HO2 +1.4900e+05 +1.6700e+00 +6.8100e+03
-SC4H7OHXI+HOCHO=I-C3H7CHO+HOCHO +2.8100e-02 +3.2860e+00 -4.5090e+03
-SC4H7OHXI+H=SC4H7OHXIP+H2 +2.2400e+07 +2.0400e+00 +2.8400e+03 !! ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION
-SC4H7OHXI+O=SC4H7OHXIP+OH +1.9360e-02 +4.5400e+00 -2.4684e+03 !! ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION
-SC4H7OHXI+OH=SC4H7OHXIP+H2O +4.2000e+07 +1.7700e+00 +2.7140e+02 !! ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION
-SC4H7OHXI+HO2=SC4H7OHXIP+H2O2 +2.9200e-01 +4.1200e+00 +1.2802e+04 !! ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION
-SC4H7OHXI+CH3=SC4H7OHXIP+CH4 +1.1040e+02 +3.2700e+00 +7.1500e+03 !! ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION
-SC4H7OHXI+CH3O=SC4H7OHXIP+CH3OH +1.6800e+11 +0.0000e+00 +2.6000e+03 !! ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION
-SC4H7OHXI+CH3O2=SC4H7OHXIP+CH3O2H +1.5400e-01 +4.4030e+00 +1.35472e+04 !! ANALOGY TO IC4H8 IN ALLYL RADICAL FORMATION
-SC4H7OHXIP+HO2=SC4H7OXI+OH +4.8100e+17 -1.2280e+00 +7.7980e+03
-PLOG / +1.0000e-01 +7.9800e+09 +7.8300e-01 -2.3300e+03 /
-PLOG / +1.0000e+00 +1.0100e+13 -8.7000e-02 -1.1000e+01 /
-PLOG / +1.0000e+01 +1.6100e+18 -1.5030e+00 +4.8240e+03 /
-PLOG / +1.0000e+02 +4.8100e+17 -1.2280e+00 +7.7980e+03 /
-SC4H7OHXIP+HO2=SC4H7OOHXI +3.9000e+34 -6.7950e+00 +7.6540e+03
-PLOG / +1.0000e-01 +6.0900e+17 -3.0620e+00 -6.3940e+03 /
-PLOG / +1.0000e+00 +3.3000e+35 -7.8720e+00 +3.1230e+03 /
-PLOG / +1.0000e+01 +3.6300e+40 -8.9060e+00 +8.1180e+03 /
-PLOG / +1.0000e+02 +3.9000e+34 -6.7950e+00 +7.6540e+03 /
-SC4H7OOHXI=SC4H7OXI+OH +6.0100e+36 -6.4990e+00 +4.9934e+04
-PLOG / +1.0000e-01 +5.0100e+53 -1.2285e+01 +5.2661e+04 /
-PLOG / +1.0000e+00 +3.0200e+52 -1.1592e+01 +5.4256e+04 /
-PLOG / +1.0000e+01 +4.9200e+46 -9.6080e+00 +5.3425e+04 /
-PLOG / +1.0000e+02 +6.0100e+36 -6.4990e+00 +4.9934e+04 /
-SC4H7OXI=PC3H4OH-2+CH2O +3.9200e+28 -4.6610e+00 +2.7643e+04
-PLOG / +1.0000e-01 +6.0600e+16 -2.1060e+00 +2.0436e+04 /
-PLOG / +1.0000e+00 +3.1600e+17 -2.0260e+00 +2.0588e+04 /
-PLOG / +1.0000e+01 +2.3900e+22 -3.1760e+00 +2.2993e+04 /
-PLOG / +1.0000e+02 +3.9200e+28 -4.6610e+00 +2.7643e+04 /
-IXC4H6OH+H=>CH3+A-C3H4+OH +4.020973e+04 +2.51815e+00 +8.8475357e+03
-
-IXC4H8+OH=CH3COCH3+CH3 +5.4500e-05 +4.2200e+00 +1.1410e+03 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +6.9300e+05 +1.4900e+00 -5.3600e+02 /
-PLOG / +1.0000e-02 +5.9400e+03 +2.0100e+00 -5.6000e+02 /
-PLOG / +1.3000e-02 +1.1000e+03 +2.2200e+00 -6.8000e+02 /
-PLOG / +2.5000e-02 +1.0700e+02 +2.5000e+00 -7.5900e+02 /
-PLOG / +1.0000e-01 +7.8300e-01 +3.1000e+00 -9.1900e+02 /
-PLOG / +1.3150e-01 +3.0700e-01 +3.2200e+00 -9.4600e+02 /
-PLOG / +1.0000e+00 +3.1600e-04 +4.0500e+00 -1.1440e+03 /
-PLOG / +1.0000e+01 +7.5900e-06 +4.4900e+00 -6.8000e+02 /
-PLOG / +1.0000e+02 +5.4500e-05 +4.2200e+00 +1.1410e+03 /
-IXC4H8+OH=IXC4H8OHXIT +1.4300e+48 -1.0230e+01 +2.3772e+04 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +2.3000e+78 -2.0700e+01 +3.2402e+04 /
-PLOG / +1.3000e-03 +6.4100e+59 -1.5840e+01 +1.1594e+04 /
-PLOG / +1.0000e-02 +2.7400e+77 -2.0000e+01 +3.3874e+04 /
-PLOG / +1.0000e-02 +7.2800e+59 -1.5510e+01 +1.2898e+04 /
-PLOG / +1.3000e-02 +1.0700e+76 -1.9580e+01 +3.2874e+04 /
-PLOG / +1.3000e-02 +2.7900e+59 -1.5340e+01 +1.2913e+04 /
-PLOG / +2.5000e-02 +3.6800e+73 -1.8790e+01 +3.1361e+04 /
-PLOG / +2.5000e-02 +2.6500e+58 -1.4930e+01 +1.2936e+04 /
-PLOG / +1.0000e-01 +1.0400e+68 -1.7010e+01 +2.7909e+04 /
-PLOG / +1.0000e-01 +1.3500e+56 -1.4040e+01 +1.2945e+04 /
-PLOG / +1.3200e-01 +7.2300e+66 -1.6640e+01 +2.7162e+04 /
-PLOG / +1.3200e-01 +3.9800e+55 -1.3850e+01 +1.2887e+04 /
-PLOG / +1.0000e+00 +1.9500e+59 -1.4170e+01 +2.3079e+04 /
-PLOG / +1.0000e+00 +1.5500e+50 -1.2040e+01 +1.1493e+04 /
-PLOG / +1.0000e+01 +7.5800e+53 -1.2230e+01 +2.2976e+04 /
-PLOG / +1.0000e+01 +6.4100e+41 -9.3500e+00 +8.9210e+03 /
-PLOG / +1.0000e+02 +1.4300e+48 -1.0230e+01 +2.3772e+04 /
-PLOG / +1.0000e+02 +2.3000e+32 -6.3100e+00 +6.0880e+03 /
-!! analogy with PXC4H8OH
-IXC4H8OHXIT=C4H8X1+OH 1.079e+16 -0.699 28090.11
-IXC4H8OHXIT+O2=>C4H8OHX1O2 2.000e+12 0.000 0.00
-C4H8OHX1O2=>C2H5CHO+CH2O+OH 1.000e+16 0.000 25000.00
-IXC4H8+OH=IXC4H8OHXTI +7.6500e+31 -6.3100e+00 +6.0880e+03 !! ref. ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053
-PLOG / +1.3000e-03 +2.1400e+59 -1.5840e+01 +1.1594e+04 /
-PLOG / +1.3000e-03 +7.6800e+77 -2.0700e+01 +3.2402e+04 /
-PLOG / +1.0000e-02 +2.4300e+59 -1.5510e+01 +1.2898e+04 /
-PLOG / +1.0000e-02 +9.1300e+76 -2.0000e+01 +3.3874e+04 /
-PLOG / +1.3000e-02 +9.3000e+58 -1.5340e+01 +1.2913e+04 /
-PLOG / +1.3000e-02 +3.5500e+75 -1.9580e+01 +3.2874e+04 /
-PLOG / +2.5000e-02 +8.8300e+57 -1.4930e+01 +1.2936e+04 /
-PLOG / +2.5000e-02 +1.2300e+73 -1.8790e+01 +3.1361e+04 /
-PLOG / +1.0000e-01 +4.5000e+55 -1.4040e+01 +1.2945e+04 /
-PLOG / +1.0000e-01 +3.4500e+67 -1.7010e+01 +2.7909e+04 /
-PLOG / +1.3200e-01 +1.3300e+55 -1.3850e+01 +1.2887e+04 /
-PLOG / +1.3200e-01 +2.4100e+66 -1.6640e+01 +2.7162e+04 /
-PLOG / +1.0000e+00 +5.1800e+49 -1.2040e+01 +1.1493e+04 /
-PLOG / +1.0000e+00 +6.5000e+58 -1.4170e+01 +2.3079e+04 /
-PLOG / +1.0000e+01 +2.1400e+41 -9.3500e+00 +8.9210e+03 /
-PLOG / +1.0000e+01 +2.5300e+53 -1.2230e+01 +2.2976e+04 /
-PLOG / +1.0000e+02 +7.6500e+31 -6.3100e+00 +6.0880e+03 /
-PLOG / +1.0000e+02 +4.7800e+47 -1.0230e+01 +2.3772e+04 /
-!! analogy with PXC4H8OH
-IXC4H8OHXTI=C4H8X1+OH 1.079e+16 -0.699 28090.11
-IXC4H8OHXTI+O2=>C4H8OHX1O2 2.000e+12 0.000 0.00
-I-C3H5CO=IC3H4CHO-A +3.6500e+05 +1.9800e+00 +3.5142e+04
-I-C3H5CHO+H=IC3H4CHO-A+H2 +3.6400e+05 +2.4550e+00 +4.3612e+03 !! ANALOGY TO ALLYL RADICAL IN C3H6
-I-C3H5CHO+O2=IC3H4CHO-A+HO2 +5.9600e+19 -1.6700e+00 +4.61921e+04 !! ANALOGY TO ALLYL RADICAL IN C3H6
-I-C3H5CHO+OH=IC3H4CHO-A+H2O +4.4600e+06 +2.0720e+00 +1.0508e+03 !! ANALOGY TO ALLYL RADICAL IN C3H6
-I-C3H5CHO+O=IC3H4CHO-A+OH +5.2400e+11 +7.0000e-01 +5.8840e+03 !! ANALOGY TO ALLYL RADICAL IN C3H6
-I-C3H5CHO+HO2=IC3H4CHO-A+H2O2 +1.4600e-01 +4.1200e+00 +1.2802e+04
-I-C3H5CHO+CH3=IC3H4CHO-A+CH4 +2.2100e+00 +3.5000e+00 +5.6750e+03 !! ANALOGY TO ALLYL RADICAL IN C3H6
-A-C3H4+HCO=IC3H4CHO-A +4.020973e+04 +2.51815e+00 +8.8475357e+03
-IC3H4CHO-A+HO2=OVCC(VC)COJ+OH +4.8100e+17 -1.2280e+00 +7.7980e+03
-PLOG / +1.0000e-01 +7.9800e+09 +7.8300e-01 -2.3300e+03 /
-PLOG / +1.0000e+00 +1.0100e+13 -8.7000e-02 -1.1000e+01 /
-PLOG / +1.0000e+01 +1.6100e+18 -1.5030e+00 +4.8240e+03 /
-PLOG / +1.0000e+02 +4.8100e+17 -1.2280e+00 +7.7980e+03 /
-IC3H4CHO-A+HO2=OVCC(VC)COOH +3.9000e+34 -6.7950e+00 +7.6540e+03
-PLOG / +1.0000e-01 +6.0900e+17 -3.0620e+00 -6.3940e+03 /
-PLOG / +1.0000e+00 +3.3000e+35 -7.8720e+00 +3.1230e+03 /
-PLOG / +1.0000e+01 +3.6300e+40 -8.9060e+00 +8.1180e+03 /
-PLOG / +1.0000e+02 +3.9000e+34 -6.7950e+00 +7.6540e+03 /
-OVCC(VC)COOH=OVCC(VC)COJ+OH +6.0100e+36 -6.4990e+00 +4.9934e+04
-PLOG / +1.0000e-01 +5.0100e+53 -1.2285e+01 +5.2661e+04 /
-PLOG / +1.0000e+00 +3.0200e+52 -1.1592e+01 +5.4256e+04 /
-PLOG / +1.0000e+01 +4.9200e+46 -9.6080e+00 +5.3425e+04 /
-PLOG / +1.0000e+02 +6.0100e+36 -6.4990e+00 +4.9934e+04 /
-OVCC(VC)COJ=IC4YAA+H +2.6200e+25 -3.7630e+00 +2.3165e+04
-PLOG / +1.0000e-01 +2.1400e+16 -1.9240e+00 +1.5969e+04 /
-PLOG / +1.0000e+00 +5.8500e+17 -2.0910e+00 +1.6747e+04 /
-PLOG / +1.0000e+01 +2.5600e+22 -3.1720e+00 +1.9951e+04 /
-PLOG / +1.0000e+02 +2.6200e+25 -3.7630e+00 +2.3165e+04 /
-IC4YAA+H=IC4YAA-R+H2 +1.4300e+06 +2.3570e+00 +1.5770e+03
-IC4YAA+O2=IC4YAA-R+HO2 +4.0000e+13 +0.0000e+00 +4.0700e+04
-IC4YAA+O=IC4YAA-R+OH +1.4400e+13 +0.0000e+00 +1.3890e+03
-IC4YAA+OH=IC4YAA-R+H2O +7.4600e+04 +2.6000e+00 -2.3000e+03
-IC4YAA+HO2=IC4YAA-R+H2O2 +2.3600e-04 +4.9200e+00 +3.6840e+03
-IC4YAA+CH3=IC4YAA-R+CH4 +2.5000e+00 +3.6340e+00 +4.3290e+03
-IC4YAA-R=>CO+C2H3CO +1.2800e+20 -1.8900e+00 +3.4460e+04
-IC4H6OOHXI+HO2=IXC4H6Q2XII +4.7300e+25 -4.1300e+00 +2.9200e+03 !! ref. FRANKLIN C GOLDSMITHJPCA 2012, 116(13), PP 3325 3346
-PLOG / +1.0000e-02 +1.9100e+31 -7.2300e+00 +1.3400e+03 /
-PLOG / +1.0000e-01 +6.3100e+42 -1.0300e+01 +5.5700e+03 /
-PLOG / +1.0000e+00 +1.0300e+45 -1.0600e+01 +7.8500e+03 /
-PLOG / +1.0000e+01 +2.7900e+37 -7.9200e+00 +6.5000e+03 /
-PLOG / +1.0000e+02 +4.7300e+25 -4.1300e+00 +2.9200e+03 /
-IC4H6OOHXI+HO2=IC4QA-AOJ+OH +4.8100e+17 -1.2280e+00 +7.7980e+03
-PLOG / +1.0000e-01 +7.8800e+09 +7.8300e-01 -2.3300e+03 /
-PLOG / +1.0000e+00 +1.0000e+13 -8.7000e-02 -1.1000e+01 /
-PLOG / +1.0000e+01 +1.6000e+18 -1.5030e+00 +4.8240e+03 /
-PLOG / +1.0000e+02 +4.8100e+17 -1.2280e+00 +7.7980e+03 /
-IXC4H6Q2XII=IC4QA-AOJ+OH +1.2800e+27 -3.6100e+00 +4.6333e+04
-PLOG / +1.0000e-02 +1.4900e+58 -1.3900e+01 +5.4267e+04 /
-PLOG / +1.0000e-01 +1.8000e+54 -1.2400e+01 +5.4194e+04 /
-PLOG / +1.0000e+00 +3.3600e+46 -9.8100e+00 +5.2468e+04 /
-PLOG / +1.0000e+01 +2.3900e+36 -6.5400e+00 +4.9429e+04 /
-PLOG / +1.0000e+02 +1.2800e+27 -3.6100e+00 +4.6333e+04 /
-IXC4H6Q2XII=>OH+CH2O+HO2+A-C3H4 +1.5900e+20 -1.5000e+00 +4.287946e+04
-IC4QA-AOJ=OVCC(VC)COOH+H +3.9200e+27 -4.6610e+00 +1.5643e+04
-PLOG / +1.0000e-01 +6.0600e+15 -2.1060e+00 +8.4360e+03 /
-PLOG / +1.0000e+00 +3.1600e+16 -2.0260e+00 +8.5880e+03 /
-PLOG / +1.0000e+01 +2.3900e+21 -3.1760e+00 +1.0993e+04 /
-PLOG / +1.0000e+02 +3.9200e+27 -4.6610e+00 +1.5643e+04 /
-IC4H6OOHXI+O2=CVC(COOJ)COOH +5.4500e+09 +5.6700e-01 +2.2900e+03
-PLOG / +1.0000e-01 +1.5500e+77 -2.1500e+01 +1.9972e+04 /
-PLOG / +1.0000e+00 +4.5700e+74 -2.0380e+01 +2.0396e+04 /
-PLOG / +1.0000e+01 +1.0200e+69 -1.8340e+01 +1.9667e+04 /
-PLOG / +1.0000e+03 +5.4500e+09 +5.6700e-01 +2.2900e+03 /
-CVC(COOJ)COOH=>OVCC(VC)COOH+OH +9.4000e+04 +1.8360e+00 +1.9820e+04
-PLOG / +1.0000e-01 +1.8700e+01 +2.4000e+00 +1.6235e+04 /
-PLOG / +1.0000e+00 +1.8100e+29 -6.0900e+00 +2.6226e+04 /
-PLOG / +1.0000e+01 +1.1300e+25 -4.6100e+00 +2.5521e+04 /
-PLOG / +1.0000e+03 +9.4000e+04 +1.8360e+00 +1.9820e+04 /
-IXC4H7+O2=IXC4H7O2 +1.0900e+10 +5.6725e-01 +2.2900e+03 !! ref. CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732.
-IXC4H7O2=IXC4H7O+O +1.8200e+14 +0.0000e+00 +6.0620e+04 !! ref. CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732.
-IXC4H7O2=I-C3H5CHO+OH +1.5200e+09 +1.02524e+00 +3.9460e+04 !! ref. CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732.
-IXC4H7O2=IC4H6OOHXI +1.4100e+05 +1.83586e+00 +1.9820e+04 !! ref. CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732.
-IC4H6OOHXI=CVCYCCOC+OH +6.8200e+12 -3.4545e-01 +4.2140e+04 !! ref. CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732.
-IC4H6OOHXI=A-C3H4+CH2O+OH +1.1800e+12 +9.1203e-01 +5.1390e+04 !! ref. CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732.
-IC4H6OOHXI=I-C3H5CHO+OH +2.4200e+09 +8.7390e-01 +5.4090e+04 !! ref. CHIUNG-JU CHEN AND J. W. BOZZELLI, J. PHYS. CHEM. A., 2000, 104, 9715-9732.
-CVCYCCOC+OH=>A-C3H4+HCO+H2O +2.5000e+12 +0.0000e+00 +0.0000e+00
-CVCYCCOC+O=>A-C3H4+HCO+OH +5.6200e+13 +0.0000e+00 +5.2000e+03
-CVCYCCOC+HO2=>A-C3H4+HCO+H2O2 +5.0000e+12 +0.0000e+00 +1.5000e+04
-CVCYCCOC+H=>A-C3H4+HCO+H2 +1.7600e+07 +2.0000e+00 +5.0000e+03
-CVCYCCOC+CH3=>A-C3H4+HCO+CH4 +1.0000e+11 +0.0000e+00 +1.0000e+04
-CVCYCCOC+CH3O2=>A-C3H4+HCO+CH3O2H +5.0000e+12 +0.0000e+00 +1.9000e+04
-
-IXC4H8+O=>IXC4H7+OH 1.206e+11 0.700 7632.89
-IXC4H8+HO2=IXC4H7+H2O2 2.9200e-01 +4.1200e+00 +1.2802e+04 !! ref. ZADOR, KLIPPENSTEIN, AND MILLER - J. PHYS. CHEM. A, 2011, 115(36), PP 10218-10225
-IXC4H8+CH3=>IXC4H7+CH4 4.420e+00 3.500 5674.95
-IXC4H8+CH3O2=>IXC4H7+CH3O2H 1.928e+04 2.600 13909.89
-IXC4H8+O2CHO=>IXC4H7+HO2CHO 1.928e+04 2.600 13909.89
-IXC4H8+O=>IXC3H6CO+2H 1.660e+07 1.760 76.00
-IXC4H8+O=>I-C3H7+HCO 1.580e+07 1.760 -1216.06
-IXC4H8+O=>CH2CO+2CH3 3.330e+07 1.760 76.00
-IXC4H8+HO2=IXC4H8O+OH +1.9600e+17 -1.4500e+00 +2.1195e+04 !! ref. ZADOR(J. PHYS. CHEM. A., 2011,115,10218)
-PLOG / +1.3000e-02 +1.1800e+04 +2.2900e+00 +1.1321e+04 /
-PLOG / +9.8690e-01 +5.3000e+04 +2.1000e+00 +1.1797e+04 /
-PLOG / +9.8690e+00 +1.4700e+09 +8.3000e-01 +1.4808e+04 /
-PLOG / +9.8690e+01 +1.9600e+17 -1.4500e+00 +2.1195e+04 /
-IXC4H8O+O=>IXC3H6CHO+OH 1.250e+12 0.000 0.00
-IXC4H8O+HO2=>IXC3H6CHO+H2O2 2.500e+12 0.000 15000.00 !! probably pressure-dependent
-IXC4H8O+H=>IXC3H6CHO+H2 1.250e+12 0.000 0.00
-IXC4H8O+OH=>IXC3H6CHO+H2O 1.250e+12 0.000 0.00
-IXC4H8O=>I-C3H7CHO 4.180e+13 0.000 52719.89
-IXC4H7=CH3+A-C3H4 0.1258E+12 1.22866 56725.57743 !NL ! TRANTER ET AL. PROCI (2017)
-PLOG / 0.0100 0.3682E+55 -12.47531 71597.84361/ !FITTING MUE = 20.88% ! T = 600-3000 K, HPL BELOW 600 K
-PLOG / 0.1000 0.1396E+56 -12.31844 74385.20095/ !FITTING MUE = 16.74% ! T = 700-3000 K, HPL BELOW 700 K
-PLOG / 1.0000 0.2519E+56 -12.07106 77510.63637/ !FITTING MUE = 11.04% ! T = 700-3000 K, HPL BELOW 700 K
-PLOG / 10.000 0.1368E+56 -11.67732 81016.13976/ !FITTING MUE = 7.40% ! T = 1000-3000 K, HPL BELOW 1000 K
-PLOG / 100.00 0.2246E+55 -11.14216 85022.82508/ !FITTING MUE = 3.82% ! T = 1200-3000 K, HPL BELOW 1200 K
-IXC4H7+O2=>CH3COCH2+CH2O 7.140e+15 -1.210 21049.95
-IXC4H7+O=>I-C3H5CHO+H 6.030e+13 0.000 0.00
-IXC4H7+HO2=IXC4H7OOH +3.9000e+34 -6.7950e+00 +7.6540e+03
-PLOG / +1.0000e-01 +6.1000e+17 -3.0620e+00 -6.3940e+03 /
-PLOG / +1.0000e+00 +3.3000e+35 -7.8720e+00 +3.1230e+03 /
-PLOG / +1.0000e+01 +3.6400e+40 -8.9060e+00 +8.1180e+03 /
-PLOG / +1.0000e+02 +3.9000e+34 -6.7950e+00 +7.6540e+03 /
-IXC4H7+HO2=IXC4H7O+OH +4.8100e+17 -1.2280e+00 +7.7980e+03
-PLOG / +1.0000e-01 +7.8800e+09 +7.8300e-01 -2.3300e+03 /
-PLOG / +1.0000e+00 +1.0000e+13 -8.7000e-02 -1.1000e+01 /
-PLOG / +1.0000e+01 +1.6000e+18 -1.5030e+00 +4.8240e+03 /
-PLOG / +1.0000e+02 +4.8100e+17 -1.2280e+00 +7.7980e+03 /
-IXC4H7+HO2=I-C3H5CHO+H2O +5.0700e-05 +4.5900e+00 +9.2750e+02 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-02 +1.0900e+00 +3.0100e+00 -3.4211e+03 /
-PLOG / +1.0000e-01 +6.3500e+01 +2.5000e+00 -2.3414e+03 /
-PLOG / +1.0000e+00 +6.0500e+05 +1.3900e+00 +5.9510e+02 /
-PLOG / +1.0000e+01 +3.1000e+05 +1.5900e+00 +2.6776e+03 /
-PLOG / +1.0000e+02 +5.0700e-05 +4.5900e+00 +9.2750e+02 /
-IXC4H7OOH=I-C3H5CHO+H2O +1.4800e+16 -1.1200e+00 +4.59493e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-02 +1.9900e+50 -1.2700e+01 +5.35319e+04 /
-PLOG / +1.0000e-01 +4.7200e+47 -1.1500e+01 +5.43609e+04 /
-PLOG / +1.0000e+00 +1.5000e+40 -8.8400e+00 +5.31792e+04 /
-PLOG / +1.0000e+01 +2.5400e+28 -5.0000e+00 +4.99194e+04 /
-PLOG / +1.0000e+02 +1.4800e+16 -1.1200e+00 +4.59493e+04 /
-IXC4H7O=C3H6+HCO +4.7500e+08 +1.1400e+00 +2.09225e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +6.6200e+16 -2.8400e+00 +1.3197e+04 /
-PLOG / +1.0000e-02 +1.2600e+20 -3.5300e+00 +1.54692e+04 /
-PLOG / +1.0000e-01 +2.1300e+21 -3.6400e+00 +1.65845e+04 /
-PLOG / +1.0000e+00 +1.0700e+24 -4.1600e+00 +1.8985e+04 /
-PLOG / +1.0000e+01 +8.4200e+25 -4.4000e+00 +2.23826e+04 /
-PLOG / +1.0000e+02 +1.8600e+21 -2.7300e+00 +2.36588e+04 /
-PLOG / +1.0000e+03 +4.7500e+08 +1.1400e+00 +2.09225e+04 /
-IXC4H7OX1=T-C3H5+CH2O +8.8100e+14 -3.2600e-01 +3.15531e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +3.3000e+09 -6.3800e-01 +1.97478e+04 /
-PLOG / +1.0000e-02 +3.3600e+21 -3.9000e+00 +2.39452e+04 /
-PLOG / +1.0000e-01 +2.9100e+29 -5.9000e+00 +2.72497e+04 /
-PLOG / +1.0000e+00 +1.8300e+34 -6.9400e+00 +3.06904e+04 /
-PLOG / +1.0000e+01 +9.7200e+33 -6.5000e+00 +3.30025e+04 /
-PLOG / +1.0000e+02 +2.6800e+27 -4.2600e+00 +3.33056e+04 /
-PLOG / +1.0000e+03 +8.8100e+14 -3.2600e-01 +3.15531e+04 /
-IXC4H7OX1=I-C3H5CHO+H +3.9800e+18 -1.6200e+00 +3.01298e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +4.9300e+24 -5.0500e+00 +2.01084e+04 /
-PLOG / +1.0000e-02 +2.1400e+28 -5.8000e+00 +2.22194e+04 /
-PLOG / +1.0000e-01 +1.9300e+32 -6.6400e+00 +2.51082e+04 /
-PLOG / +1.0000e+00 +8.6000e+34 -7.1100e+00 +2.82091e+04 /
-PLOG / +1.0000e+01 +2.1700e+34 -6.6400e+00 +3.06476e+04 /
-PLOG / +1.0000e+02 +4.1700e+28 -4.7100e+00 +3.12319e+04 /
-PLOG / +1.0000e+03 +3.9800e+18 -1.6200e+00 +3.01298e+04 /
-IXC4H7OX1=C3H6+HCO +3.7300e+14 -7.2600e-01 +3.20083e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +8.2300e+26 -5.8400e+00 +1.93569e+04 /
-PLOG / +1.0000e-02 +1.3200e+29 -6.2100e+00 +2.12936e+04 /
-PLOG / +1.0000e-01 +3.4700e+32 -6.9600e+00 +2.41973e+04 /
-PLOG / +1.0000e+00 +1.4400e+36 -7.7600e+00 +2.80078e+04 /
-PLOG / +1.0000e+01 +9.7200e+37 -8.0200e+00 +3.23946e+04 /
-PLOG / +1.0000e+02 +2.4300e+31 -5.8100e+00 +3.42958e+04 /
-PLOG / +1.0000e+03 +3.7300e+14 -7.2600e-01 +3.20083e+04 /
-T-C3H5+CH2O=I-C3H5CHO+H +6.0100e+05 +2.0900e+00 +7.8956e+03 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +2.6000e+04 +2.2600e+00 +1.5103e+03 /
-PLOG / +1.0000e-02 +5.1300e+04 +2.1700e+00 +1.6755e+03 /
-PLOG / +1.0000e-01 +3.9900e+05 +1.9100e+00 +2.2183e+03 /
-PLOG / +1.0000e+00 +1.7500e+07 +1.4500e+00 +3.4280e+03 /
-PLOG / +1.0000e+01 +1.3500e+09 +9.3300e-01 +5.1730e+03 /
-PLOG / +1.0000e+02 +2.2400e+11 +3.5700e-01 +8.0013e+03 /
-PLOG / +1.0000e+03 +6.0100e+05 +2.0900e+00 +7.8956e+03 /
-T-C3H5+CH2O=C3H6+HCO +1.6500e+01 +3.1700e+00 +9.3998e+03 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +1.1100e+07 +1.0900e+00 +1.8072e+03 /
-PLOG / +1.0000e-02 +2.4700e+07 +9.9300e-01 +1.9949e+03 /
-PLOG / +1.0000e-01 +2.4700e+08 +7.0400e-01 +2.5962e+03 /
-PLOG / +1.0000e+00 +1.4200e+10 +2.0900e-01 +3.9342e+03 /
-PLOG / +1.0000e+01 +3.4500e+13 -7.2600e-01 +6.9443e+03 /
-PLOG / +1.0000e+02 +3.3100e+14 -8.6600e-01 +1.09657e+04 /
-PLOG / +1.0000e+03 +1.6500e+01 +3.1700e+00 +9.3998e+03 /
-IXC4H7+CH3O2=IXC4H7O+CH3O +9.6200e+17 -1.2280e+00 +7.7980e+03
-PLOG / +1.0000e-01 +1.5760e+10 +7.8300e-01 -2.3300e+03 /
-PLOG / +1.0000e+00 +2.0000e+13 -8.7000e-02 -1.1000e+01 /
-PLOG / +1.0000e+01 +3.2000e+18 -1.5030e+00 +4.8240e+03 /
-PLOG / +1.0000e+02 +9.6200e+17 -1.2280e+00 +7.7980e+03 /
-IXC4H7+OH=IXC4H7OH 3.000e+13 0.000 0.00
-IXC4H7+OH=>I-C3H5CHO+H+H 1.6000e+20 -1.5600e+00 +2.6330e+04 !! ref. TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221.
-PLOG / +1.0000e-01 +5.3000e+37 -6.7100e+00 +2.9306e+04 /
-PLOG / +1.0000e+00 +4.2000e+32 -5.1600e+00 +3.0126e+04 /
-PLOG / +1.0000e+01 +1.6000e+20 -1.5600e+00 +2.6330e+04 /
-IXC4H7+IXC4H7O2=IXC4H7O+IXC4H7O 4000e+17 -1.2280e+00 +7.7980e+03 !! A/ 2_NL, FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-01 +3.9400e+09 +7.8300e-01 -2.3300e+03 /
-PLOG / +1.0000e+00 +5.0000e+12 -8.7000e-02 -1.1000e+01 /
-PLOG / +1.0000e+01 +8.0000e+17 -1.5030e+00 +4.8240e+03 /
-PLOG / +1.0000e+02 +2.4000e+17 -1.2280e+00 +7.7980e+03 /
-IXC4H7O+O2=>I-C3H5CHO+HO2 3.000e+10 0.000 1648.90
-IXC4H7O=IXC4H6OH 1.391e+11 0.000 15599.90
-IXC4H7O=I-C3H5CHO+H +2.5700e+20 -2.0600e+00 +2.20401e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +3.0000e+15 -2.3100e+00 +1.46679e+04 /
-PLOG / +1.0000e-02 +1.5000e+22 -3.9600e+00 +1.8283e+04 /
-PLOG / +1.0000e-01 +1.9500e+23 -3.9900e+00 +1.91433e+04 /
-PLOG / +1.0000e+00 +1.1500e+25 -4.2400e+00 +2.03112e+04 /
-PLOG / +1.0000e+01 +1.7600e+28 -4.8900e+00 +2.27652e+04 /
-PLOG / +1.0000e+02 +1.4100e+27 -4.2800e+00 +2.37706e+04 /
-PLOG / +1.0000e+03 +2.5700e+20 -2.0600e+00 +2.20401e+04 /
-
-IXC4H7O=T-C3H5+CH2O +8.5200e+25 -3.6100e+00 +2.78634e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346
-PLOG / +1.0000e-03 +7.2600e+06 +1.8200e-01 +1.78155e+04 /
-PLOG / +1.0000e-02 +6.9700e+16 -2.5000e+00 +2.08787e+04 /
-PLOG / +1.0000e-01 +6.6400e+23 -4.2300e+00 +2.3565e+04 /
-PLOG / +1.0000e+00 +1.0700e+26 -4.5600e+00 +2.46229e+04 /
-PLOG / +1.0000e+01 +6.5000e+29 -5.3700e+00 +2.6645e+04 /
-PLOG / +1.0000e+02 +4.6300e+31 -5.5900e+00 +2.89153e+04 /
-PLOG / +1.0000e+03 +8.5200e+25 -3.6100e+00 +2.78634e+04 /
-IXC4H7OH+O2=IXC4H6OH+HO2 6.000e+13 0.000 39900.10
-H+IXC4H7OH=>H2+IXC4H6OH 1.155e+05 2.364 3464.15
-H+IXC4H7OH=>H2+IXC4H7O 1.887e+08 1.785 18375.96
-HO2+IXC4H7OH=>H2O2+IXC4H6OH 1.450e+04 2.639 14097.28
-IXC4H7OH=>CH3+CH2CCH2OH 7.124e+23 -2.001 101962.24
-IXC4H6OH=>CH2OH+A-C3H4 4.546e+20 -2.115 54362.57
-IXC4H6OH+HO2=>CH2CCH2OH+CH2O+OH 1.446e+13 0.000 0.00
-IXC4H6OH+CH2O=>IXC4H7OH+HCO 6.300e+08 1.900 18190.01
-IXC4H6OH+H=IXC4H7OH 1.000e+14 0.000 0.00
-DC6H12CHOXD=>I-C3H5CHO+I-C3H7 7.829e+15 -0.600 31510.04
-IC3H7COC3H6XT=>IXC3H6CO+I-C3H7 1.217e+17 -0.630 42049.95
-TC4H9COC2H4S=>CH3CHCO+TXC4H9 4.600e+20 -1.890 38250.00
-HXC6H12CHO=>C2H3CHO+TXC4H9 6.884e+19 -1.760 27690.01
-TXC4H8CHO=I-C3H5CHO+CH3 1.000e+13 0.000 26289.91
-TXC4H8CHO=>IXC4H8+HCO 8.520e+12 0.000 20090.11
-TXC4H8CHO+O2=O2C4H8CHO 2.000e+12 0.000 0.00
-O2C4H8CHO=>O2HC4H8CO 2.160e+11 0.000 15359.94
-O2HC4H8CO=>CO+IC4H8O2HXT 2.014e+25 -3.656 16256.93
-
-I-C3H7CHO+O=>I-C3H7CO+OH 7.180e+12 0.000 1389.10
-I-C3H7CHO+H=>I-C3H7CO+H2 2.600e+12 0.000 2599.90
-I-C3H7CHO+HO2=>I-C3H7CO+H2O2 3.000e+12 0.000 11919.93
-I-C3H7CHO+O2=>I-C3H7CO+HO2 4.000e+13 0.000 37599.90
-I-C3H7CHO+CH3=>I-C3H7CO+CH4 3.980e+12 0.000 8700.05
-I-C3H7CHO+OH=>I-C3H7CO+H2O 2.690e+10 0.760 -340.11
-I-C3H7+CO=I-C3H7CO 1.500e+11 0.000 4809.99
-I-C3H7CHO=>HCO+I-C3H7 1.074e+26 -2.692 84428.06
-I-C3H7CHO+OH=>IXC3H6CHO+H2O 3.120e+06 2.000 -298.04
-I-C3H7CHO+HO2=>IXC3H6CHO+H2O2 2.740e+04 2.550 15500.00
-I-C3H7CHO+OH=>TXC3H6CHO+H2O 1.684e+12 0.000 -781.07
-H+I-C3H7CHO=>H2+TXC3H6CHO 1.922e+07 1.900 5624.28
-I-C3H5CHO+H=TXC3H6CHO 1.300e+13 0.000 1200.05
-IXC3H6CO+H=TXC3H6CHO 1.300e+13 0.000 4799.95
-TXC3H6CHO+O2=>CO+CH3COCH3+OH +1.7900e+14 -6.0000e-01 +1.0120e+04 !! ref. J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107(19), 3778-3791
-PLOG / +1.0000e-02 +5.4000e+17 -1.8400e+00 +6.5300e+03 /
-PLOG / +1.0000e-01 +3.0400e+20 -2.5800e+00 +8.9800e+03 /
-PLOG / +1.0000e+00 +3.3000e+19 -2.2200e+00 +1.0340e+04 /
-PLOG / +1.0000e+01 +1.7900e+14 -6.0000e-01 +1.0120e+04 /
-IXC3H6CO+OH=>C3H6OH2X1+CO 2.000e+12 0.000 -1010.04
-IXC3H6CHO=>HCO+C3H6 4.946e+19 -1.987 25936.19
-I-C3H5CHO+HO2=>I-C3H5CO+H2O2 1.000e+12 0.000 11919.93
-I-C3H5CHO+H=>I-C3H5CO+H2 2.600e+12 0.000 2599.90
-I-C3H5CHO+O=>I-C3H5CO+OH 7.180e+12 0.000 1389.10
-I-C3H5CHO+CH3=>I-C3H5CO+CH4 3.980e+12 0.000 8700.05
-I-C3H5CHO+O2=>I-C3H5CO+HO2 2.000e+13 0.000 40700.05
-I-C3H5CHO+OH=>I-C3H5CO+H2O 2.690e+10 0.760 -340.11
-I-C3H5CO=>T-C3H5+CO 1.278e+20 -1.890 34460.09 !! ANALOGOUS TO ISOBUTERALDEHYDE+X
-TXC4H9CHO+CH3=>TXC4H9CO+CH4 3.980e+12 0.000 8700.05
-TXC4H9CHO+HO2=>TXC4H9CO+H2O2 1.000e+12 0.000 11919.93
-TXC4H9CHO+OH=>TXC4H9CO+H2O 2.690e+10 0.760 -340.11
-TXC4H9CHO+O=>TXC4H9CO+OH 7.180e+12 0.000 1389.10
-TXC4H9CO=TXC4H9+CO 2.517e+23 -2.881 13489.96
- REV / 1.500e+11 0.000 4809.99 /
-NEOXC6H11=>IXC4H8+C2H3 4.792e+17 -1.230 29640.06
-NEOXC5H10OOH=>OH+CH2O+IXC4H8 3.011e+17 -1.170 29950.05
-NEOXC5H10OOH=>IXC4H7OOH+CH3 9.027e+21 -2.341 32830.07
-IXC4H7OOH=IXC4H7O+OH +1.2800e+27 -3.6100e+00 +4.63331e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325?346; DECOMP BELONGS TO THE ALLYL+HO2 MECHANISM.
-PLOG / +1.0000e-02 +6.480E+57 -1.3900e+01 +5.42669e+04 / !! A*0.5 (coll. limit k_rev) !! k_rev exceeds the collision limit by up to a factor of 5 for T < 700 K
-PLOG / +1.0000e-01 +7.825E+53 -1.2400e+01 +5.41938e+04 / !! A*0.5 (coll. limit k_rev) !! at all pressures
-PLOG / +1.0000e+00 +1.461E+46 -9.8100e+00 +5.24685e+04 / !! A*0.5 (coll. limit k_rev)
-PLOG / +1.0000e+01 +1.039E+36 -6.5400e+00 +4.9429e+04 / !! A*0.5 (coll. limit k_rev)
-PXC7H15=TXC4H9+C3H6 2.308e+23 -2.801 29340.11
- REV / 1.500e+11 0.000 7200.05 /
-YXC7H15=XXC7H14+H 1.437e+13 0.230 37690.01
- REV / 2.600e+13 0.000 1200.05 /
-YXC7H15=>I-C3H7+IXC4H8 2.220e+20 -2.060 32469.89
-YXC7H15=YXC7H14+H 3.093e+13 0.049 36390.06
- REV / 2.600e+13 0.000 2500.00 /
-PXC7H14=TXC4H9+A-C3H5 1.861e+27 -3.388 74280.11
- REV / 7.220e+14 -0.750 -130.98 /
-YXC7H14=CH3+CC6H11XB 4.469e+22 -2.128 75429.97
- REV / 1.930e+14 -0.320 0.00 /
-XXC7H14=I-C3H7+IXC4H7 2.211e+24 -2.392 74669.93
- REV / 1.280e+14 -0.350 0.00 /
-OXC7H14+H=>PXC7H15 1.000e+13 0.000 2500.00
-OXC7H14=CC6H11XB+CH3 3.087e+24 -2.516 74099.90
- REV / 1.020e+14 -0.320 -130.98 /
-YC7H13XY2+HO2=>YC7H13OXY2+OH 9.640e+12 0.000 0.00
-YC7H13XY2+CH3O2=>YC7H13OXY2+CH3O 9.640e+12 0.000 0.00
-YC7H13OXY2=>CH3COCH3+P-C3H4+CH3 1.310e+18 -1.300 29419.93
-PC7H13XO+HO2=>PC7H13OXO+OH 9.640e+12 0.000 0.00
-PC7H13XO+CH3O2=>PC7H13OXO+CH3O 9.640e+12 0.000 0.00
-PC7H13OXO=>C2H3CHO+TXC4H9 4.556e+21 -2.340 7565.01
-CC6H11XB+CH3O2=>CC6H11OXB+CH3O 9.640e+12 0.000 0.00
-CC6H11XB+HO2=>CC6H11OXB+OH 9.640e+12 0.000 0.00
-CC6H11OXB=>CH3COCH3+S-C3H5 7.180e+17 -1.200 28369.98
-NEOXC5H11=IXC4H8+CH3 8.466e+17 -1.111 32929.97
- REV / 1.300e+03 2.480 8520.08 /
-IC4H7XI1=>P-C3H4+CH3 2.103e+12 0.080 29950.05
-
-
-CH3COCH2+CYC5H8=>CH3COCH3+C5H7 3.2180e+05 2.000 7658.07
-IXC4H7+CYC5H8=>IXC4H8+C5H7 3.7800e+05 2.000 13781.28
-
-IXC4H7+C10H10=>H+A2+IXC4H8 2.70000e+05 2.000 13700.000
-IXC4H8+C2H3=IXC4H7+C2H4 1.0800e+02 +3.3400e+00 +3.0000e+03 !! NL_ANALOGY, RAMAN, CARSTENSEN, INT J CHEM KINET 44.5(2012)
-A1C3H4+I-C3H7O2=COA1C3H4-1+I-C3H7O 1.900E+12 0.0 -1200.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H4+I-C3H7O2=AOA1C3H4-2+I-C3H7O 1.900E+12 0.0 -1200.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-
-!#==========================================================================#
-!# #
-!# Reduced iso-Octane mechanism END #
-!# #
-!#==========================================================================#
-
-
-
-!#==========================================================================#
-!# #
-!# Cyclopentadiene (C5H6) oxidation BEGIN #
-!# #
-!#==========================================================================#
-
-
-C5H6=C5H5+H 3.236E+49 -10.009 101195.03
-PLOG / 1.00E+00 3.8832E+49 -10.009 101195.03 / !! A*1.2 ref. ROBINSON CNF 158 (2011) 666-686
-PLOG / 1.00E+01 1.6296E+38 -6.536 95291.59 / !! A*1.2 ref. ROBINSON CNF 158 (2011) 666-686
-PLOG / 1.00E+05 3.6372E+18 -0.532 86304.97 / !! A*1.2 ref. ROBINSON CNF 158 (2011) 666-686
-P-C3H4+C2H2=C5H6 3.0000e+10 0.000 22000.00
-C5H6(+M)=A-C3H4+C2H2(+M) +3.8000e+17 +0.0000e+00 +1.0400e+05 !! MACKIE ET AL. PHYS CHEM CHEM PHYS 3 2467 2001
-LOW / +1.0000e+98 -2.2250e+01 +1.26321500E+005 /
-TROE / +1.4410e-01 +5.3580e+00 +3.2840e+03 +6.7100e+09 /
-CO / +1.5000 / CO2 / +2.0000 / CH4 / +2.0000 / H2 / +2.0000 / H2O / +6.0000 /
-
-!! C#CCVCCJ (linear C5H5) reactions (from NUIG 1.1)
-C#CCVCCJ+H=C5H6 +1.0000e+14 +0.0000e+00 +0.0000e+00 !! LIN J COMPUT CHEM 21 415-425 2000
-C#CCVCCJ=C5H5 +1.8400e+94 -2.4400e+01 +7.9300e+04
-C3H3+C2H2=C#CCVCCJ +1.5100e+32 -6.0000e+00 +2.2600e+04
-PLOG / +1.0000e+00 +2.6800e+45 -1.0300e+01 +2.5600e+04 /
-PLOG / +1.0000e+01 +4.6200e+36 -7.5000e+00 +2.2800e+04 /
-PLOG / +1.0000e+02 +1.5100e+32 -6.0000e+00 +2.2600e+04 /
-C#CCVCCJ+H=C5H6-L +1.0000e+10 +0.0000e+00 +0.0000e+00 !! LINDSTEDT C&F 99
-C5H6-L+O=C#CCVCCJ+OH +1.0000e+10 +0.0000e+00 +0.0000e+00 !! LINDSTEDT C&F 99
-C5H6-L+OH=C#CCVCCJ+H2O +1.0000e+10 +0.0000e+00 +0.0000e+00 !! LINDSTEDT C&F 99
-
-!! R. Langer 05/2022:
-!! According to the NUIG species dictionary, C5H5O is SXC5H5O, but this should be
-!! the resonantly stabilized TXC5H5O or CPND2-5R radical (Zhong and Bozzelli, Int J Chem Kinet: 29: 893-913, 1997).
-!! The subset below is for TXC5H5O (3-cyclopentene-1-one-2yl) and CPND2-5R (Cypent-3-eneone-4yl)
-!! formation from O addition !! and subsequent formation of linear species. The less stablle C5H5O
-!! isomers are not considered.
-C5H6+O=TXC5H5O+H +8.9000e+12 -1.5000e-01 +5.9000e+02 !! ref. Zhong and Bozzelli, Int J Chem Kinet: 29: 893-913, 1997
-C5H6+O=CPND2-5R+H +5.6000e+12 -6.0000e-02 +2.0000e+02 !! ref. Zhong and Bozzelli, Int J Chem Kinet: 29: 893-913, 1997
-C5H6+O=C5H5OH 2.48E+14 -0.78 3522 !! A1+O=A1OH
-PLOG / 1 2.480E+14 -0.78 3522 /
-PLOG / 1 1.030E+48 -10.40 21217 /
-PLOG / 10 3.020E+17 -1.58 5066 /
-PLOG / 10 2.160E+36 -6.88 16364 /
-PLOG / 100 1.680E+17 -1.35 5515 /
-PLOG / 100 6.000E+38 -7.60 18628 /
-!!TXC5H5O=>CJVCCVCCVO +2.0000e+13 +0.0000e+00 +1.4338e+04 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-TXC5H5O+O2=C3H3CHO+CO+OH 2.800e+08 1.300 17667.30 !! A1O+O2=OC6H4O+OH
-CPND2-5R+O2=C3H3CHO+CO+OH 2.800e+08 1.300 17667.30 !! A1O+O2=OC6H4O+OH
-!!TXC5H5O+H=C5H4O+H2 +1.3300e+12 +0.0000e+00 0.00 !! 2/3 rate from C2H5
-!!CPND2-5R+O2=C5H4O+HO2 +6.0000e+10 +0.0000e+00 +1.6000e+03 !! ADDED FROM MEHL AROMATIC
-!!CPND2-5R+H=C5H4O+H2 +1.3300e+12 +0.0000e+00 0.00 !! 2/3 rate from C2H5
-
-CJVCCVCCVO+H=CVCCVCCVO 1.00E+14 0.000 0 !! ESTIMATE
-CJVCCVCCVO=CVCCVCCJVO +4.3000e+11 -1.0500e+00 +4.1180e+03 !! ref. ESTIMATED FROM METHODS DESCRIBED IN CURRAN'S N-HEPTANE C&F 114
-N-C4H5+CO=CVCCVCCJVO +1.5100e+11 +0.0000e+00 +4.8100e+03 !! ref. WKM ANALOGY TO C2H5+CO=C2H5CO
-CJVCCVCCVO=C2H2+CJVCCVO +3.0000e+13 +0.0000e+00 +4.3710e+04 !! ref. SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418
-CJVCCVO=C2H3CO +1.4000e+09 +9.8000e-01 +3.2100e+04 !! ref. SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418
-C2H2+HCO=CJVCCVO +7.7700e+06 +1.4100e+00 +7.7550e+03 !! ref. SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32(2009) 411-418
-
-!! ring opening + reactions of alcohol (from NUIG 1.1)
-C5H6+OH=CVCCJCVCOH +1.1000e+13 -7.0000e-02 +8.7000e+02 !! ref. ZHONG & BOZZELI J PHYS CHEM A 102
-CVCCJCVCOH+O2=HOCVCCVO+CH2CHO +1.2000e+36 -7.2500e+00 +3.3600e+04 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-CVCCJCVC+O2=C2H3CHO+CH2CHO +1.2000e+36 -7.2500e+00 +3.3600e+04 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-CVCCJCVC+O=C2H3CHO+C2H3 +2.0000e+14 +0.0000e+00 +0.0000e+00 !! ref. MARINOV ET AL. COMBUST SCI TECH 116
-CVCCJCVC+OH=CVCCVCCOH +1.5000e+13 +0.0000e+00 +0.0000e+00 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-CVCCJCVC+O2=CH2CHCHCHO+CH2O +8.2000e+10 +1.8000e-01 +9.1400e+03 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-CVCCJCVC+H=N-C4H5+CH3 +2.4000e+25 -2.1800e+00 +3.6770e+04 !! A/12 to not exceed the collision limit, ref. MARINOV ET AL. COMBUST SCI TECH 116; RATE CONSTANT HAS STRANGE REVERSE RATE CONSTANT
-CVCCJCVC+HO2=CVCCVCCOJ+OH +2.4100e+17 -1.2280e+00 +7.7980e+03
-PLOG / +1.0000e-01 +3.9900e+09 +7.8300e-01 -2.3300e+03 /
-PLOG / +1.0000e+00 +5.0000e+12 -8.7000e-02 -1.1000e+01 /
-PLOG / +1.0000e+01 +8.0000e+17 -1.5030e+00 +4.8240e+03 /
-PLOG / +1.0000e+02 +2.4100e+17 -1.2280e+00 +7.7980e+03 /
-CVCCJCVC+HO2=CVCC(OJ)CVC+OH +2.4100e+17 -1.2280e+00 +7.7980e+03
-PLOG / +1.0000e-01 +3.9900e+09 +7.8300e-01 -2.3300e+03 /
-PLOG / +1.0000e+00 +5.0000e+12 -8.7000e-02 -1.1000e+01 /
-PLOG / +1.0000e+01 +8.0000e+17 -1.5030e+00 +4.8240e+03 /
-PLOG / +1.0000e+02 +2.4100e+17 -1.2280e+00 +7.7980e+03 /
-CVCCJCVC+HO2=CVCCVCCOO +1.9500e+34 -6.7950e+00 +7.6540e+03
-PLOG / +1.0000e-01 +3.0500e+17 -3.0620e+00 -6.3940e+03 / !! bad activation energy
-PLOG / +1.0000e+00 +1.6500e+35 -7.8720e+00 +3.1230e+03 /
-PLOG / +1.0000e+01 +1.8200e+40 -8.9060e+00 +8.1180e+03 /
-PLOG / +1.0000e+02 +1.9500e+34 -6.7950e+00 +7.6540e+03 /
-CVCCJCVC+HO2=CVCC(OO)CVC +1.9500e+34 -6.7950e+00 +7.6540e+03
-PLOG / +1.0000e-01 +3.0500e+17 -3.0620e+00 -6.3940e+03 /
-PLOG / +1.0000e+00 +1.6500e+35 -7.8720e+00 +3.1230e+03 /
-PLOG / +1.0000e+01 +1.8200e+40 -8.9060e+00 +8.1180e+03 /
-PLOG / +1.0000e+02 +1.9500e+34 -6.7950e+00 +7.6540e+03 /
-CVCCVCCOO=CVCCVCCOJ+OH +6.0100e+36 -6.4990e+00 +4.9934e+04
-PLOG / +1.0000e-01 +5.0100e+53 -1.2285e+01 +5.2661e+04 /
-PLOG / +1.0000e+00 +3.0200e+52 -1.1592e+01 +5.4256e+04 /
-PLOG / +1.0000e+01 +4.9200e+46 -9.6080e+00 +5.3425e+04 /
-PLOG / +1.0000e+02 +6.0100e+36 -6.4990e+00 +4.9934e+04 /
-CVCC(OO)CVC=CVCC(OJ)CVC+OH +6.0100e+36 -6.4990e+00 +4.9934e+04
-PLOG / +1.0000e-01 +5.0100e+53 -1.2285e+01 +5.2661e+04 /
-PLOG / +1.0000e+00 +3.0200e+52 -1.1592e+01 +5.4256e+04 /
-PLOG / +1.0000e+01 +4.9200e+46 -9.6080e+00 +5.3425e+04 /
-PLOG / +1.0000e+02 +6.0100e+36 -6.4990e+00 +4.9934e+04 /
-CVCCVCCOJ=CVCCVCCVO+H +2.6200e+25 -3.7630e+00 +2.3165e+04
-PLOG / +1.0000e-01 +2.1400e+16 -1.9240e+00 +1.5969e+04 /
-PLOG / +1.0000e+00 +5.8500e+17 -2.0910e+00 +1.6747e+04 /
-PLOG / +1.0000e+01 +2.5600e+22 -3.1720e+00 +1.9951e+04 /
-PLOG / +1.0000e+02 +2.6200e+25 -3.7630e+00 +2.3165e+04 /
-CJVCCVO+C2H3=CVCCVCCVO +1.0000e+13 +0.0000e+00 +0.0000e+00
-N-C4H5+HCO=CVCCVCCVO +1.0000e+12 +0.0000e+00 +0.0000e+00
-CVCCVCCOJ=N-C4H5+CH2O +3.9200e+28 -4.6610e+00 +2.7643e+04
-PLOG / +1.0000e-01 +6.0600e+16 -2.1060e+00 +2.0436e+04 /
-PLOG / +1.0000e+00 +3.1600e+17 -2.0260e+00 +2.0588e+04 /
-PLOG / +1.0000e+01 +2.3900e+22 -3.1760e+00 +2.2993e+04 /
-PLOG / +1.0000e+02 +3.9200e+28 -4.6610e+00 +2.7643e+04 /
-CVCC(OJ)CVC=C2H3CHO+C2H3 +3.9200e+28 -4.6610e+00 +2.7643e+04
-PLOG / +1.0000e-01 +6.0600e+16 -2.1060e+00 +2.0436e+04 /
-PLOG / +1.0000e+00 +3.1600e+17 -2.0260e+00 +2.0588e+04 /
-PLOG / +1.0000e+01 +2.3900e+22 -3.1760e+00 +2.2993e+04 /
-PLOG / +1.0000e+02 +3.9200e+28 -4.6610e+00 +2.7643e+04 /
-CVCCJCVC+O=CVCCVCCVO+H +6.0000e+13 +0.0000e+00 +0.0000e+00
-CVCCVCCOH+H=C4H6+CH2OH +2.5000e+34 -6.1200e+00 +1.6250e+04 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-
-CVCCVCCVO+O2=CVCCVCCJVO+HO2 9.00E+13 0.000 41774 !! LLNL A=DEG*9E+13, E=DH298+2RT, T=1000K
-CVCCVCCVO+H=CVCCVCCJVO+H2 1.31E+05 2.580 1220 !! LLNL AS CH3CHO+H=CH3CO+H2
-CVCCVCCVO+O=CVCCVCCJVO+OH 5.94E+12 0.000 1868 !! LLNL AS CH3CHO+O=CH3CO+OH
-CVCCVCCVO+OH=CVCCVCCJVO+H2O 3.73E+04 2.600 -2300 !! LLNL REVIEW OF ALDEHYDE+OH=RCO+H2O
-CVCCVCCVO+HO2=CVCCVCCJVO+H2O2 1.18E-04 4.900 3684 !! LLNL AS TABLE 8 ALDEHYDES+HO2 MENDES J.PHYS.CHEM.A 118 (2014) 12089-12104
-CVCCVCCVO+CH3=CVCCVCCJVO+CH4 2.50E+00 3.600 4329 !! LLNL AS TABLE 8 ALDEHYDES+CH3 MENDES J.PHYS.CHEM.A 118 (2014) 12089-12104
-
-
-!! HOCVCCVO
-HOCVCCVO+OH=HOCVCCJVO+H2O +2.6900e+10 +7.6000e-01 -3.4000e+02 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-HOCVCCVO+HO2=HOCVCCJVO+H2O2 +1.0000e+12 +0.0000e+00 +1.1920e+04 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-HOCVCCVO+CH3=HOCVCCJVO+CH4 +3.9800e+12 +0.0000e+00 +8.7000e+03 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-HOCVCCVO+O=HOCVCCJVO+OH +7.1800e+12 +0.0000e+00 +1.3890e+03 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-HOCVCCVO+O2=HOCVCCJVO+HO2 +2.0000e+13 +0.0000e+00 +4.0700e+04 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-HOCVCCVO+H=HOCVCCJVO+H2 +2.6000e+12 +0.0000e+00 +2.6000e+03 !! ref. PRIVATE COMMUNICATION WITH BOZZELLI(ZHONG'S THESIS)
-C2H2OH+CO=HOCVCCJVO +1.5100e+11 +0.0000e+00 +4.8100e+03 !! WKM ANALOGY TO C2H5+CO=C2H5CO
-
-!! C5H4O (2,4-cyclopentadienone)
-C5H4O=>C2H2+C2H2+CO 4.84E+38 -6.950 91390 !! GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 3.32E+49 -10.310 95400 /
-PLOG / 1.00E+00 4.84E+38 -6.950 91390 /
-PLOG / 1.00E+01 5.46E+29 -4.260 87430 /
-PLOG / 1.00E+02 1.91E+23 -2.330 84440 /
-C5H4O=C4H4+CO 6.70E+45 -9.110 110400 !! GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 1.80E+61 -14.080 115400 /
-PLOG / 1.00E+00 6.70E+45 -9.110 110400 /
-PLOG / 1.00E+01 6.34E+35 -5.940 107500 /
-PLOG / 1.00E+02 1.36E+26 -2.970 103900 /
-C5H3O+H=C5H4O +1.0000e+14 +0.0000e+00 +0.0000e+00 !! ALZUETA & GLARBORG IJCK 30
-C5H4O+H=C5H3O+H2 +2.0000e+12 +0.0000e+00 +8.1000e+03 !! ALZUETA & GLARBORG IJCK 30
-C5H4O+O=C5H3O+OH +1.4000e+13 +0.0000e+00 +1.4700e+03 !! ALZUETA & GLARBORG IJCK 30
-C5H4O+OH=C5H3O+H2O +1.1000e+08 +1.4200e+00 +1.4500e+03 !! ALZUETA & GLARBORG IJCK 30
-C5H4O+O2=C5H3O+HO2 3.60E+14 0.000 72174 !! LLNL, A*2, A=DEG*9E+13, E=DH298+2RT, T=1000K
-C5H4O+HO2=C5H3O+H2O2 3.37E+00 3.777 25068 !! ESTIMATE
-C5H4O+OH=>C2H2+C2H3+CO2 1.00E+13 0.000 2000
-C5H4O+OH=N-C4H5+CO2 1.00E+13 0.000 2000
-C5H4O+O=>C2H2+C2H2+CO2 1.00E+13 0.000 2000 !! ALZUETA IJCK 32 (2000) 498-522
-C5H4O+O=C4H4+CO2 2.000e+13 0.000 2000.48 !! A*2, ref. ALZUETA & GLARBORG IJCK 30
-C5H3O=>C2H2+CO+C2H +2.0000e+13 +0.0000e+00 +5.1000e+04 !! ref. ALZUETA & GLARBORG IJCK 30
-C5H3O+O2=>CO2+C2H2+HCCO +9.7000e+58 -1.3470e+01 +3.8180e+04 !! ref. CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007
-
-!!
-!! C5H5 consumption
-!!
-
-C5H5+HO2=TXC5H5O+OH +1.64000e+04 +2.74000e+00 +1.14440e+03 !! ANALOGY WITH A-C3H5+HO2
-!! PLOG / +1.00000e-02 +1.02000e+13 -1.5800e-01 -1.41700e+03 /
-!! PLOG / +1.00000e-01 +4.98000e+14 -6.4200e-01 -3.49100e+02 /
-!! PLOG / +1.00000e+00 +7.77000e+17 -1.52000e+00 +2.37920e+03 /
-!! PLOG / +1.00000e+01 +2.93000e+15 -6.8400e-01 +3.61530e+03 /
-!! PLOG / +1.00000e+02 +1.64000e+04 +2.74000e+00 +1.14440e+03 /
-!! PLOG / +1.00000e-02 +1.53000E+13 -1.5800e-01 -1.41700e+03 / !! A*1.5
-!! PLOG / +1.00000e-01 +7.47000E+14 -6.4200e-01 -3.49100e+02 / !! A*1.5
-!! PLOG / +1.00000e+00 +1.16550E+18 -1.52000e+00 +2.37920e+03 / !! A*1.5
-!! PLOG / +1.00000e+01 +4.39500E+15 -6.8400e-01 +3.61530e+03 / !! A*1.5
-!! PLOG / +1.00000e+02 +2.46000E+04 +2.74000e+00 +1.14440e+03 / !! A*1.5
-PLOG / +1.00000e-02 +1.7850E+13 -1.5800e-01 -1.41700e+03 / !! A*1.75
-PLOG / +1.00000e-01 +8.7150E+14 -6.4200e-01 -3.49100e+02 / !! A*1.75
-PLOG / +1.00000e+00 +1.3598E+18 -1.52000e+00 +2.37920e+03 / !! A*1.75
-PLOG / +1.00000e+01 +5.1275E+15 -6.8400e-01 +3.61530e+03 / !! A*1.75
-PLOG / +1.00000e+02 +2.8700E+04 +2.74000e+00 +1.14440e+03 / !! A*1.75
-C5H5+HO2=C5H5OOH +4.73000e+25 -4.13000e+00 +2.92380e+03 !! ANALOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.91000e+31 -7.23000e+00 +1.33620e+03 /
-PLOG / +1.0000e-01 +6.31000e+42 -1.03000e+01 +5.56890e+03 /
-PLOG / +1.00000e+00 +1.03000e+45 -1.06000e+01 +7.85150e+03 /
-PLOG / +1.00000e+01 +2.79000e+37 -7.92000e+00 +6.49790e+03 /
-PLOG / +1.00000e+02 +4.73000e+25 -4.13000e+00 +2.92380e+03 /
-C5H5+HO2=C5H4O+H2O +5.0700e-05 +4.59000e+00 +9.27500e+02 !! ANALOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.09000e+00 +3.01000e+00 -3.42110e+03 /
-PLOG / +1.0000e-01 +6.35000e+01 +2.50000e+00 -2.34140e+03 /
-PLOG / +1.00000e+00 +6.05000e+05 +1.39000e+00 +5.95100e+02 /
-PLOG / +1.00000e+01 +3.10000e+05 +1.59000e+00 +2.67760e+03 /
-PLOG / +1.00000e+02 +5.0700e-05 +4.59000e+00 +9.27500e+02 /
-C5H5OOH=C5H4O+H2O +1.48000e+16 -1.12000e+00 +4.59493e+04 !! ANALOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.99000e+50 -1.27000e+01 +5.35319e+04 /
-PLOG / +1.0000e-01 +4.72000e+47 -1.15000e+01 +5.43609e+04 /
-PLOG / +1.00000e+00 +1.50000e+40 -8.84000e+00 +5.31792e+04 /
-PLOG / +1.00000e+01 +2.54000e+28 -5.00000e+00 +4.99194e+04 /
-PLOG / +1.00000e+02 +1.48000e+16 -1.12000e+00 +4.59493e+04 /
-
-C5H5+O2=>C5H4O+OH 8.7700e+01 3.110 23496.00 !! ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
-C5H5+O2=>P-C3H4+CO+HCO 7.4200e+08 0.650 23667.00 !! ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
- DUPLICATE
-C5H5+O2=>P-C3H4+CO+HCO 1.1100e+12 -0.280 26565.00 !! ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
- DUPLICATE
-C5H5+O2=>C3H3+H+CO+HCO 5.4500e+01 2.850 25001.00 !! ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
-!! Mebel et al. BEGIN
-!! Galimova GR, Azyazov VN, Mebel AM.
-!! Cyclopentadienyl and embedded five-member ring radicals with hydroxyl.
-!! Combust Flame 2018;187:147-64.
-!! Rates adopted from Luna Pratali Maffai's SAE paper; ortho-C5H5O (TXC5H5O) is compared
-!! to other C5H5O isomers the dominant product. Therefore, only TXC5H5O is considered
-!!! C5H5+OH=>C5H5OH 1.6300e+70 -17.270 23865.69
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 3.080000e+62 -1.467000e+01 2.256226e+04 /
-!!! PLOG / 1.000000e+00 1.010000e+52 -1.138000e+01 1.893454e+04 /
-!!! PLOG / 1.000000e+01 8.020000e+50 -1.075000e+01 2.275372e+04 /
-!!! C5H5+OH=>C5H5OH 5.0000e+00 -26.790 32059.51 !! ref. Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 5.000000e+00 -2.687000e+01 3.168418e+04 /
-!!! PLOG / 1.000000e+00 5.000000e+00 -2.679000e+01 3.205951e+04 /
-!!! PLOG / 1.000000e+01 5.000000e+99 -2.687000e+01 3.168418e+04 /
-!!! C5H5+OH=>C4H6+CO 8.5500e+34 -6.270 13948.90 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.160000e+38 -7.050000e+00 1.936588e+04 /
-!!! PLOG / 1.000000e+00 1.470000e+35 -6.110000e+00 2.172336e+04 /
-!!! PLOG / 1.000000e+01 2.320000e+28 -4.080000e+00 2.259949e+04 /
-!!! C5H5+OH=>SXC5H5O+H 2.6500e+29 -4.450 13444.70 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.010000e+34 -5.640000e+00 1.950242e+04 /
-!!! PLOG / 1.000000e+00 2.850000e+32 -5.090000e+00 2.241739e+04 /
-!!! PLOG / 1.000000e+01 2.780000e+22 -2.180000e+00 1.997976e+04 /
-!!! C5H5+OH=>C5H4OH+H 7.4700e+23 -2.870 13708.33 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 2.940000e+29 -4.350000e+00 2.006407e+04 /
-!!! PLOG / 1.000000e+00 1.390000e+30 -4.430000e+00 2.423774e+04 /
-!!! PLOG / 1.000000e+01 4.220000e+21 -1.930000e+00 2.269214e+04 /
-!!! C5H5OH=>C5H5+OH 3.0400e+77 -18.800 105530.50 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 7.020000e+69 -1.622000e+01 1.042499e+05 /
-!!! PLOG / 1.000000e+00 6.240000e+59 -1.306000e+01 1.008335e+05 /
-!!! PLOG / 1.000000e+01 2.230000e+49 -9.890000e+00 9.637988e+04 /
-!!! C5H5OH=>CO+C4H6 1.4500e+49 -10.840 75376.26 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 3.680000e+41 -8.470000e+00 7.267623e+04 /
-!!! PLOG / 1.000000e+00 7.110000e+33 -6.110000e+00 6.949657e+04 /
-!!! PLOG / 1.000000e+01 2.350000e+26 -3.870000e+00 6.605002e+04 /
-!!! C5H5OH=>SXC5H5O+H 2.3600e+67 -15.810 93475.36 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 7.080000e+58 -1.290000e+01 9.068488e+04 / !! A*4
-!!! PLOG / 1.000000e+00 8.760000e+48 -9.850000e+00 8.683480e+04 / !! A*4
-!!! PLOG / 1.000000e+01 1.348000e+39 -6.890000e+00 8.244439e+04 / !! A*4
-!!! C5H5OH=>C5H4OH+H 6.0100e+73 -17.780 102324.47 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 2.200000e+65 -1.497000e+01 1.006498e+05 /
-!!! PLOG / 1.000000e+00 6.290000e+54 -1.166000e+01 9.705841e+04 /
-!!! PLOG / 1.000000e+01 3.790000e+43 -8.250000e+00 9.229738e+04 /
-!!! SXC5H5O+H=>C5H5OH 3.7300e+65 -15.620 22636.13 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
-!!! PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
-!!! PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-!!! SXC5H5O+H=>OH+C5H5 1.2300e+25 -3.130 13923.27 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 6.180000e+31 -4.940000e+00 2.070603e+04 /
-!!! PLOG / 1.000000e+00 5.850000e+34 -5.660000e+00 2.624791e+04 /
-!!! PLOG / 1.000000e+01 5.260000e+29 -4.130000e+00 2.723204e+04 /
-!!! SXC5H5O+H=>CO+C4H6 4.4700e+28 -4.070 11918.14 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 5.150000e+33 -5.400000e+00 1.824841e+04 /
-!!! PLOG / 1.000000e+00 8.650000e+34 -5.610000e+00 2.326662e+04 /
-!!! PLOG / 1.000000e+01 1.090000e+26 -2.980000e+00 2.254321e+04 /
-!!! SXC5H5O+H=>C5H4OH+H 2.8900e+18 -1.170 10588.12 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 4.910000e+25 -3.120000e+00 1.772673e+04 /
-!!! PLOG / 1.000000e+00 3.060000e+29 -4.070000e+00 2.378960e+04 /
-!!! PLOG / 1.000000e+01 8.130000e+24 -2.670000e+00 2.502564e+04 /
-!!! C5H4OH+H=>C5H5OH 2.3300e+72 -17.690 24827.67 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 6.370000e+63 -1.485000e+01 2.311598e+04 /
-!!! PLOG / 1.000000e+00 6.450000e+52 -1.140000e+01 1.929530e+04 /
-!!! PLOG / 1.000000e+01 1.030000e+41 -7.820000e+00 1.422262e+04 /
-!!! C5H4OH+H=>C5H5+OH 4.4800e+29 -4.280 17833.88 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.630000e+35 -5.760000e+00 2.417113e+04 /
-!!! PLOG / 1.000000e+00 7.800000e+35 -5.830000e+00 2.834905e+04 /
-!!! PLOG / 1.000000e+01 2.700000e+27 -3.360000e+00 2.683079e+04 /
-!!! C5H4OH+H=>C4H6+CO 6.8400e+33 -5.690 14148.40 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 2.470000e+37 -6.580000e+00 1.991933e+04 /
-!!! PLOG / 1.000000e+00 3.280000e+35 -5.920000e+00 2.302259e+04 /
-!!! PLOG / 1.000000e+01 4.100000e+29 -4.130000e+00 2.464805e+04 /
-!!! C5H4OH+H=>SXC5H5O+H 1.9400e+28 -3.840 13884.52 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 2.000000e+33 -5.140000e+00 2.026945e+04 /
-!!! PLOG / 1.000000e+00 3.620000e+32 -4.820000e+00 2.373047e+04 /
-!!! PLOG / 1.000000e+01 2.080000e+23 -2.120000e+00 2.186904e+04 /
-!!! C4H6+CO=>C5H5OH 1.4500e+40 -9.100 65911.96 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 3.190000e+34 -7.270000e+00 6.475528e+04 /
-!!! PLOG / 1.000000e+00 1.020000e+27 -4.960000e+00 6.191994e+04 /
-!!! PLOG / 1.000000e+01 1.520000e+19 -2.610000e+00 5.848714e+04 /
-!!! C4H6+CO=>SXC5H5O+H 8.6900e+08 0.930 62961.56 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 2.750000e+07 1.360000e+00 6.216357e+04 /
-!!! PLOG / 1.000000e+00 2.960000e+07 1.350000e+00 6.242676e+04 /
-!!! PLOG / 1.000000e+01 1.460000e+08 1.160000e+00 6.307721e+04 /
-!!! C4H6+CO=>C5H4OH+H 4.8700e+25 -3.880 81742.18 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.630000e+29 -4.760000e+00 8.747646e+04 /
-!!! PLOG / 1.000000e+00 3.320000e+26 -3.890000e+00 8.988306e+04 /
-!!! PLOG / 1.000000e+01 1.350000e+17 -1.150000e+00 8.817207e+04 /
-
-
-C5H5+OH=>C5H5OH 5.56E+13 -0.470 -1979 !! LLNL TABLE S1 R=W1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 7.16E-06 5.340 -6555 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 7.7%, 11.6%
-PLOG / 1.00E+00 1.32E+00 3.750 -4712 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 6.9%, 9.9%
-PLOG / 1.00E+01 7.45E+04 2.280 -3326 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 5.1%, 8.4%
-PLOG / 1.00E+02 5.56E+13 -0.470 -1979 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 10.4%, 18.9%
-C5H5OH=>C5H5+OH 1.93E+20 -1.65 72320.0 !! W1=R GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG/3.947E-02 2.93E-05 6.00 65530.0/ ! fit btw. 500 and 1000 K with MAE of 9.3%, 14.4%
-PLOG/1.000E+00 6.96E+03 3.43 68490.0/ ! fit btw. 500 and 1125 K with MAE of 8.1%, 11.6%
-PLOG/1.000E+01 2.34E+10 1.41 70560.0/ ! fit btw. 500 and 1250 K with MAE of 5.7%, 9.6%
-PLOG/1.000E+02 1.93E+20 -1.65 72320.0/ ! fit btw. 500 and 1500 K with MAE of 10.7%, 19.9%
-
-C5H5+OH=>C5H5OH-1 1.46E+18 -1.490 1993 !! LLNL TABLE S1 R=W4 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.49E+33 -6.270 7470 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 4.2%, 5.8%
-PLOG / 1.00E+00 7.32E+20 -2.340 3077 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 3.1%, 7.5%
-PLOG / 1.00E+01 2.93E+16 -0.990 1311 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 2.6%, 9.7%
-PLOG / 1.00E+02 1.46E+18 -1.490 1993 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 4.6%, 14.9%
-C5H5OH-1=>C5H5+OH 1.08E+27 -3.36 84460.0 !! TABLE S1 W4=R GALIMOVA COMBUST. FLAME 187 (2018) 147-164
- PLOG/3.947E-02 1.54E+41 -7.82 89400.0/ ! fit btw. 500 and 1000 K with MAE of 5.2%, 7.0%
- PLOG/1.000E+00 1.53E+29 -4.05 85250.0/ ! fit btw. 500 and 1250 K with MAE of 3.7%, 6.9%
- PLOG/1.000E+01 8.14E+24 -2.73 83560.0/ ! fit btw. 500 and 1375 K with MAE of 3.0%, 8.0%
- PLOG/1.000E+02 1.08E+27 -3.36 84460.0/ ! fit btw. 500 and 1650 K with MAE of 2.7%, 11.7%
-
-C5H5+OH=>C5H5OH-2 2.81E+24 -3.160 7361 !! LLNL TABLE S1 R=W5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 3.50E+54 -12.510 17300 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 30.9%, 62.9%
-PLOG / 1.00E+00 7.78E+38 -7.630 11610 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 30.8%, 96.6%
-PLOG / 1.00E+01 6.43E+30 -5.150 8417 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 29.0%, 100.3%
-PLOG / 1.00E+02 2.81E+24 -3.160 7361 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 11.3%, 49.8%
-C5H5OH-2=>C5H5+OH 4.70E+37 -6.40 91560.0 !! TABLE S1 W5=R GALIMOVA COMBUST. FLAME 187 (2018) 147-164
- PLOG/3.947E-02 2.53E+64 -14.82 99320.0/ ! fit btw. 500 and 2000 K with MAE of 20.3%, 38.2%
- PLOG/1.000E+00 5.24E+50 -10.49 94800.0/ ! fit btw. 500 and 2250 K with MAE of 26.2%, 62.2%
- PLOG/1.000E+01 5.71E+42 -8.04 91770.0/ ! fit btw. 500 and 2500 K with MAE of 25.2%, 66.5%
- PLOG/1.000E+02 4.70E+37 -6.40 91560.0/ ! fit btw. 500 and 2500 K with MAE of 14.9%, 43.9%
-C5H5OH=>C5H5OH-1 7.99E+26 -4.150 30540 !! LLNL TABLE S1 W1=W4 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.94E+55 -13.800 36580 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 1.3%, 2.4%
-PLOG / 1.00E+00 1.45E+48 -11.030 36640 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 2.5%, 6.2%
-PLOG / 1.00E+01 1.18E+37 -7.390 33770 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 5.7%, 10.7%
-PLOG / 1.00E+02 7.99E+26 -4.150 30540 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 7.7%, 11.7%
-C5H5OH-1=>C5H5OH 6.90E+26 -4.11 37670.0 !! W4=W1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG/3.947E-02 1.81E+55 -13.71 43660.0/ ! fit btw. 500 and 1000 K with MAE of 1.4%, 2.5%
-PLOG/1.000E+00 9.78E+47 -10.96 43730.0/ ! fit btw. 500 and 1125 K with MAE of 2.4%, 6.1%
-PLOG/1.000E+01 9.32E+36 -7.34 40890.0/ ! fit btw. 500 and 1250 K with MAE of 5.6%, 10.6%
-PLOG/1.000E+02 6.90E+26 -4.11 37670.0/ ! fit btw. 500 and 1500 K with MAE of 7.6%, 11.6%
-
-C5H5OH=>C5H5OH-2 1.15E+25 -3.220 40830 !! LLNL TABLE S1 W1=W5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 3.07E+58 -14.470 41600 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 1.3%, 2.3%
-PLOG / 1.00E+00 1.73E+54 -12.530 45680 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 2.8%, 6.9%
-PLOG / 1.00E+01 2.20E+41 -8.270 44520 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 9.1%, 17.5%
-PLOG / 1.00E+02 1.15E+25 -3.220 40830 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 16.7%, 26.8%
-C5H5OH-2=>C5H5OH 2.77E+25 -3.39 47820.0 !! TABLE S1 W5=W1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
- PLOG/3.947E-02 7.39E+58 -14.65 48580.0/ ! fit btw. 500 and 1000 K with MAE of 1.2%, 2.2%
- PLOG/1.000E+00 4.69E+54 -12.72 52680.0/ ! fit btw. 500 and 1125 K with MAE of 2.8%, 7.0%
- PLOG/1.000E+01 5.60E+41 -8.45 51520.0/ ! fit btw. 500 and 1250 K with MAE of 9.2%, 17.7%
- PLOG/1.000E+02 2.77E+25 -3.39 47820.0/ ! fit btw. 500 and 1500 K with MAE of 16.9%, 27.3%
-
-C5H5OH-1=>C5H5OH-2 5.96E+23 -3.140 34000 !! LLNL TABLE S1 W4=W5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 3.70E+54 -13.210 42270 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 1.7%, 3.8%
-PLOG / 1.00E+00 4.06E+42 -9.140 39960 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 5.1%, 10.5%
-PLOG / 1.00E+01 6.25E+31 -5.670 36680 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 7.2%, 11.8%
-PLOG / 1.00E+02 5.96E+23 -3.140 34000 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 8.5%, 15.2%
-C5H5OH-2=>C5H5OH-1 5.25E+22 -2.90 33210.0 !! TABLE S1 W5=W4 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
- PLOG/3.947E-02 3.62E+54 -13.29 41950.0/ ! fit btw. 500 and 1000 K with MAE of 1.7%, 3.8%
- PLOG/1.000E+00 3.63E+41 -8.90 39210.0/ ! fit btw. 500 and 1250 K with MAE of 4.7%, 9.7%
- PLOG/1.000E+01 5.70E+30 -5.43 35920.0/ ! fit btw. 500 and 1375 K with MAE of 6.5%, 11.0%
- PLOG/1.000E+02 5.25E+22 -2.90 33210.0/ ! fit btw. 500 and 1650 K with MAE of 7.3%, 11.7%
-
-
-C5H5+OH=C4H6+CO 1.59E+08 1.680 15560 !! LLNL TABLE S1 R=P1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.69E+34 -6.070 15340 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 9.4%, 23.8%
-PLOG / 1.00E+00 7.55E+27 -4.070 16610 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 25.5%, 51.0%
-PLOG / 1.00E+01 1.16E+20 -1.750 16780 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 31.2%, 75.7%
-PLOG / 1.00E+02 1.59E+08 1.680 15560 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 35.2%, 101.3%
-C5H5+OH=TXC5H5O+H 3.31E+01 3.690 9422 !! LLNL TABLE S1 R=P2 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.55E+31 -4.980 16090 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 7.6%, 18.0%
-PLOG / 1.00E+00 3.48E+25 -3.180 17320 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 25.9%, 56.8%
-PLOG / 1.00E+01 6.73E+13 0.200 13690 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 35.4%, 86.8%
-PLOG / 1.00E+02 3.31E+01 3.690 9422 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 29.2%, 90.9%
-C5H5+OH=C5H4OH+H 6.56E-04 5.050 9257 !! LLNL TABLE S1 R=P3 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 1.75E+26 -3.490 16630 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.5%, 14.2%
-PLOG / 1.00E+00 1.76E+23 -2.490 19380 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 22.4%, 52.1%
-PLOG / 1.00E+01 1.06E+12 0.760 15960 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 35.6%, 81.1%
-PLOG / 1.00E+02 6.56E-04 5.050 9257 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 33.7%, 103.2%
-C5H5+OH=CPND2-5R+H 3.60E+04 2.800 17500 !! LLNL TABLE S1 R=P5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 9.47E+25 -3.560 17490 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 4.8%, 13.1%
-PLOG / 1.00E+00 6.37E+23 -2.800 20740 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 21.7%, 50.0%
-PLOG / 1.00E+01 4.12E+14 -0.110 18980 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 33.1%, 75.3%
-PLOG / 1.00E+02 3.60E+04 2.800 17500 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 30.6%, 90.2%
-
-
-C5H5OH=C4H6+CO 3.90E-07 6.090 56440 !! LLNL TABLE S1 W1=P1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 7.44E-17 8.890 43790 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 9.7%, 15.0%
-PLOG / 1.00E+00 1.77E-09 6.780 50030 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 3.9%, 8.0%
-PLOG / 1.00E+01 5.19E-13 7.820 50390 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 1.6%, 3.0%
-PLOG / 1.00E+02 3.90E-07 6.090 56440 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 3.1%, 6.6%
-C5H5OH-1=C4H6+CO 1.38E-07 6.210 59570 !! LLNL TABLE S1 W4=P1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.40E+23 -3.000 65330 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 3.3%, 5.0%
-PLOG / 1.00E+00 3.01E+16 -0.660 66800 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 8.0%, 15.4%
-PLOG / 1.00E+01 7.59E-02 4.620 61040 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 12.7%, 19.4%
-PLOG / 1.00E+02 1.38E-07 6.210 59570 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 11.0%, 15.7%
-C5H5OH-2=C4H6+CO 2.65E+22 -2.240 77570 !! LLNL TABLE S1 W5=P1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 3.90E+43 -9.080 74090 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 21.1%, 46.5%
-PLOG / 1.00E+00 6.81E+39 -7.650 77230 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 26.1%, 61.8%
-PLOG / 1.00E+01 2.51E+34 -5.880 78680 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 35.4%, 86.3%
-PLOG / 1.00E+02 2.65E+22 -2.240 77570 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 39.0%, 100.3%
-
-
-C5H5OH=>TXC5H5O+H 1.66E+16 -0.490 64990 !! LLNL TABLE S1 W1=P2 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 6.95E-17 9.320 51830 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 9.9%, 14.7%
-PLOG / 1.00E+00 2.69E-04 5.410 56170 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 8.8%, 12.4%
-PLOG / 1.00E+01 8.54E+03 3.090 58560 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 6.9%, 11.0%
-PLOG / 1.00E+02 1.66E+16 -0.490 64990 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 7.0%, 14.9%
-TXC5H5O+H=>C5H5OH 3.7300e+65 -15.620 22636.13 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
- PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
- PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-C5H5OH-1=>TXC5H5O+H 2.85E+17 -0.780 70150 !! LLNL TABLE S1 W4=P2 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 1.31E+27 -3.740 74810 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 4.0%, 5.6%
-PLOG / 1.00E+00 2.36E+19 -1.330 71990 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 2.6%, 6.7%
-PLOG / 1.00E+01 2.73E+15 -0.150 70100 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 2.1%, 7.4%
-PLOG / 1.00E+02 2.85E+17 -0.780 70150 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 4.4%, 12.2%
-TXC5H5O+H=>C5H5OH-1 3.7300e+65 -15.620 22636.13 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
- PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
- PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-C5H5OH-2=>TXC5H5O+H 8.90E+27 -3.750 78030 !! LLNL TABLE S1 W5=P2 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.32E+52 -11.350 85680 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 23.6%, 48.2%
-PLOG / 1.00E+00 5.71E+39 -7.430 81060 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 26.3%, 68.6%
-PLOG / 1.00E+01 2.85E+33 -5.480 78790 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.0%, 67.8%
-PLOG / 1.00E+02 8.90E+27 -3.750 78030 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 14.9%, 45.8%
-TXC5H5O+H=>C5H5OH-2 3.7300e+65 -15.620 22636.13 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
- PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
- PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-
-C5H5OH=>C5H4OH+H 5.85E+05 2.600 64920 !! LLNL TABLE S1 W1=P3 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 1.86E-13 8.340 60100 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 9.2%, 14.1%
-PLOG / 1.00E+00 2.07E-05 5.870 62900 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 8.3%, 11.7%
-PLOG / 1.00E+01 2.01E+01 4.020 64740 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 5.9%, 9.8%
-PLOG / 1.00E+02 5.85E+05 2.600 64920 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 8.7%, 16.0%
-C5H4OH+H=>C5H5OH 6.0100e+73 -17.780 102324.47 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 2.200000e+65 -1.497000e+01 1.006498e+05 /
- PLOG / 1.000000e+00 6.290000e+54 -1.166000e+01 9.705841e+04 /
- PLOG / 1.000000e+01 3.790000e+43 -8.250000e+00 9.229738e+04 /
-C5H5OH-1=>C5H4OH+H 7.39E+15 -0.140 77610 !! LLNL TABLE S1 W4=P3 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 4.62E+32 -5.370 83860 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 5.3%, 7.1%
-PLOG / 1.00E+00 5.65E+20 -1.640 79700 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 3.5%, 6.4%
-PLOG / 1.00E+01 1.09E+16 -0.190 77820 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 2.9%, 7.7%
-PLOG / 1.00E+02 7.39E+15 -0.140 77610 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.7%, 11.8%
-C5H4OH+H=>C5H5OH-1 6.0100e+73 -17.780 102324.47 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 2.200000e+65 -1.497000e+01 1.006498e+05 /
- PLOG / 1.000000e+00 6.290000e+54 -1.166000e+01 9.705841e+04 /
- PLOG / 1.000000e+01 3.790000e+43 -8.250000e+00 9.229738e+04 /
-C5H5OH-2=>C5H4OH+H 1.11E+27 -3.400 83670 !! LLNL TABLE S1 W5=P3 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 1.58E+59 -13.380 95230 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 22.9%, 43.6%
-PLOG / 1.00E+00 5.05E+44 -8.800 90360 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 29.5%, 73.0%
-PLOG / 1.00E+01 1.56E+36 -6.180 87130 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 29.0%, 80.2%
-PLOG / 1.00E+02 1.11E+27 -3.400 83670 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 18.7%, 59.0%
-C5H4OH+H=>C5H5OH-2 6.0100e+73 -17.780 102324.47 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 2.200000e+65 -1.497000e+01 1.006498e+05 /
- PLOG / 1.000000e+00 6.290000e+54 -1.166000e+01 9.705841e+04 /
- PLOG / 1.000000e+01 3.790000e+43 -8.250000e+00 9.229738e+04 /
-
-C5H5OH=>CPND2-5R+H 1.18E+15 -0.030 75670 !! LLNL TABLE S1 W1=P5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 1.36E-09 7.070 63980 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 9.2%, 14.2%
-PLOG / 1.00E+00 6.93E-03 5.030 66340 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 8.2%, 11.7%
-PLOG / 1.00E+01 4.88E+05 2.640 69360 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 6.6%, 10.6%
-PLOG / 1.00E+02 1.18E+15 -0.030 75670 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 4.9%, 11.4%
-CPND2-5R+H=>C5H5OH 3.7300e+65 -15.620 22636.13 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
- PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
- PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-C5H5OH-1=>CPND2-5R+H 2.68E+20 -1.510 83360 !! LLNL TABLE S1 W4=P5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 1.05E+37 -6.800 87910 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 5.3%, 7.2%
-PLOG / 1.00E+00 4.36E+23 -2.590 83280 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 3.7%, 6.6%
-PLOG / 1.00E+01 8.70E+18 -1.130 81550 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 2.7%, 7.8%
-PLOG / 1.00E+02 2.68E+20 -1.510 83360 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 4.0%, 12.9%
-CPND2-5R+H=>C5H5OH-1 3.7300e+65 -15.620 22636.13 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
- PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
- PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-C5H5OH-2=>CPND2-5R+H 2.41E+26 -3.360 84410 !! LLNL TABLE S1 W5=P5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 6.16E+61 -14.270 98500 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 21.4%, 40.7%
-PLOG / 1.00E+00 1.30E+47 -9.620 93720 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 28.6%, 69.3%
-PLOG / 1.00E+01 8.85E+37 -6.800 90150 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 28.8%, 78.4%
-PLOG / 1.00E+02 2.41E+26 -3.360 84410 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 18.2%, 59.3%
-CPND2-5R+H=>C5H5OH-2 3.7300e+65 -15.620 22636.13 !! ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
- PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
- PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-
-C5H4OH=>C5H4O+H 4.09E+24 -2.950 61390 !! LLNL TABLE S2 W4=P1 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 9.70E+74 -18.010 86880 /
-PLOG / 3.95E-02 3.74E+59 -14.360 70660 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 1.4%, 2.6%
-PLOG / 1.00E+00 7.09E+71 -16.610 91150 /
-PLOG / 1.00E+00 4.12E+39 -7.890 64900 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 1.9%, 4.6%
-PLOG / 1.00E+01 1.21E+64 -14.090 90400 /
-PLOG / 1.00E+01 2.07E+33 -5.870 63020 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 2.7%, 6.5%
-PLOG / 1.00E+02 1.12E+55 -11.300 88270 /
-PLOG / 1.00E+02 2.20E+27 -3.970 61080 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.5%, 6.9%
-C5H4O+H=>C5H4OH 5.31E+22 -2.480 11550 !! LLNL TABLE S2 P1=W4 GHILDINA COMBUST FLAME 183 (2017) 181-193
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 3.95E-02 4.46E+25 -3.550 11360 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 3.95E-02 -1.76E+49 -9.930 35040 / !OK ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.6%, 7.0%
-PLOG / 3.95E-02 5.59E+49 -10.861 21766 /
-PLOG / 3.95E-02 3.48E+10 -6.753 -143 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN = 10%, MEAN = 10%, MAX = 52% @500K
-PLOG / 1.00E+00 5.26E+72 -16.920 43280 /
-PLOG / 1.00E+00 1.92E+40 -8.200 16080 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.5%, 6.0%
-PLOG / 1.00E+01 2.59E+65 -14.520 43120 /
-PLOG / 1.00E+01 8.63E+32 -5.850 13830 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 3.6%, 8.0%
-PLOG / 1.00E+02 9.81E+55 -11.600 41060 /
-PLOG / 1.00E+02 8.68E+25 -3.640 11490 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 4.2%, 7.6%
-
-C5H4OH=N-C4H5+CO 5.86E+40 -7.550 80210 !! LLNL TABLE S2 W4=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 1.87E+75 -18.400 87750 /
-PLOG / 3.95E-02 1.08E+57 -13.670 71840 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 1.2%, 2.4%
-PLOG / 1.00E+00 7.33E+73 -17.480 93710 /
-PLOG / 1.00E+00 5.20E+48 -10.650 73360 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 1.6%, 2.5%
-PLOG / 1.00E+01 1.49E+64 -14.380 92140 /
-PLOG / 1.00E+01 3.18E+45 -9.550 74970 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 1.9%, 4.0%
-PLOG / 1.00E+02 3.63E+58 -12.470 94580 /
-PLOG / 1.00E+02 5.35E+38 -7.400 76050 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.4%, 5.3%
-
-C5H4OH=TXC5H5O 2.86E+38 -7.680 66020 !! LLNL TABLE S2 W4=W2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 2.38E+93 -25.120 86510 /
-PLOG / 3.95E-02 1.81E+59 -15.250 66220 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 1.0%, 2.8%
-PLOG / 1.00E+00 1.14E+63 -15.600 73140 /
-PLOG / 1.00E+00 2.83E+40 -11.910 44290 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 6.3%, 17.9%
-PLOG / 1.00E+01 3.22E+54 -12.701 71628 /
-PLOG / 1.00E+01 1.18E+08 -11.232 50820 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN = 15%, MEAN = 15%, MAX = 78% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 6.56E+26 -4.340 59330 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -6.35E+54 -11.900 87440 / !OK ! FIT BTW. 500 AND 1800 K WITH MAE OF 6.6%, 15.1%
-PLOG / 1.00E+02 1.15E+74 -17.690 92500 /
-PLOG / 1.00E+02 1.38E+37 -7.550 63510 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 9.5%, 28.7%
-
-
-C5H4OH+O2=>CC4H4O+CO+OH 8.7700e+01 3.110 23496.00 !! ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
-C5H4OH+O2=>C2H3CHO+CO+HCO 7.4200e+08 0.650 23667.00 !! ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
- DUPLICATE
-C5H4OH+O2=>C2H3CHO+CO+HCO 1.1100e+12 -0.280 26565.00 !! ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
- DUPLICATE
-C5H4OH+O2=>C3H3O+H+CO+HCO 5.4500e+01 2.850 25001.00 !! ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
-
-C5H4OH+HO2=CH3COCH2O+HCCO +1.64000e+04 +2.74000e+00 +1.14440e+03 !! ANALOGY WITH A-C3H5+HO2
-!! PLOG / +1.00000e-02 +1.02000e+13 -1.5800e-01 -1.41700e+03 /
-!! PLOG / +1.00000e-01 +4.98000e+14 -6.4200e-01 -3.49100e+02 /
-!! PLOG / +1.00000e+00 +7.77000e+17 -1.52000e+00 +2.37920e+03 /
-!! PLOG / +1.00000e+01 +2.93000e+15 -6.8400e-01 +3.61530e+03 /
-!! PLOG / +1.00000e+02 +1.64000e+04 +2.74000e+00 +1.14440e+03 /
-PLOG / +1.00000e-02 +1.53000E+13 -1.5800e-01 -1.41700e+03 / !! A*1.5
-PLOG / +1.00000e-01 +7.47000E+14 -6.4200e-01 -3.49100e+02 / !! A*1.5
-PLOG / +1.00000e+00 +1.16550E+18 -1.52000e+00 +2.37920e+03 / !! A*1.5
-PLOG / +1.00000e+01 +4.39500E+15 -6.8400e-01 +3.61530e+03 / !! A*1.5
-PLOG / +1.00000e+02 +2.46000E+04 +2.74000e+00 +1.14440e+03 / !! A*1.5
-
-!!!!C5H5OH+HO2=C5H4OH+H2O2 3.61E+03 2.550 10531 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+HO2=TXC5H5O+H2O2 1.00E+13 0.000 17500 !! MEHL PROCI 33 (2011) 193-200
-!!!!C5H5OH+OH=C5H4OH+H2O 5.48E+12 0.000 1731 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+OH=TXC5H5O+H2O 1.00E+13 0.000 1697 !! MEHL PROCI 33 (2011) 193-200
-!!!!C5H5OH+O=C5H4OH+OH 4.17E+11 0.000 0 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+O=TXC5H5O+OH 1.00E+13 0.000 4683 !! MEHL PROCI 33 (2011) 193-200
-!!!!C5H5OH+H=C5H4OH+H2 3.15E+12 0.000 0 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+H=TXC5H5O+H2 4.00E+13 0.000 6094 !! MEHL PROCI 33 (2011) 193-200
-
-C5H5OH+O2=C5H4OH+HO2 1.22E+13 0.000 24574 !! LLNL A*EXP(-2) FOR ALLYLIC, A=DEG*9E+13, E=DH298+2RT, T=1000K
-C5H5OH+H=C5H4OH+H2 5.41E+04 2.666 1400 !! LLNL ESTIMATE
-C5H5OH+O=C5H4OH+OH 1.44E+07 1.858 1400 !! LLNL ESTIMATE
-C5H5OH+OH=C5H4OH+H2O 6.70E+05 2.110 -2715 !! LLNL ESTIMATE
-C5H5OH+HO2=C5H4OH+H2O2 1.68E+00 3.777 1731 !! LLNL ESTIMATE
-C5H5OH+CH3=C5H4OH+CH4 8.73E-01 3.494 1400 !! LLNL ESTIMATE
-
-C5H5OH-1+O2=C5H4OH+HO2 2.44E+13 0.000 31974 !! LLNL A*EXP(-2) FOR ALLYLIC, A=DEG*9E+13, E=DH298+2RT, T=1000K
-C5H5OH-1+H=C5H4OH+H2 1.08E+05 2.666 1400 !! LLNL ESTIMATE
-C5H5OH-1+O=C5H4OH+OH 2.87E+07 1.858 2045 !! LLNL ESTIMATE
-C5H5OH-1+OH=C5H4OH+H2O 1.34E+06 2.110 -1850 !! LLNL ESTIMATE
-C5H5OH-1+HO2=C5H4OH+H2O2 3.37E+00 3.777 5080 !! LLNL ESTIMATE
-C5H5OH-1+CH3=C5H4OH+CH4 1.75E+00 3.494 1400 !! LLNL ESTIMATE
-
-C5H5OH-2+O2=C5H4OH+HO2 2.44E+13 0.000 31974 !! LLNL A*EXP(-2) FOR ALLYLIC, A=DEG*9E+13, E=DH298+2RT, T=1000K
-C5H5OH-2+H=C5H4OH+H2 1.08E+05 2.666 1400 !! LLNL ESTIMATE
-C5H5OH-2+O=C5H4OH+OH 2.87E+07 1.858 2045 !! LLNL ESTIMATE
-C5H5OH-2+OH=C5H4OH+H2O 1.34E+06 2.110 -1850 !! LLNL ESTIMATE
-C5H5OH-2+HO2=C5H4OH+H2O2 3.37E+00 3.777 5080 !! LLNL ESTIMATE
-C5H5OH-2+CH3=C5H4OH+CH4 1.75E+00 3.494 1400 !! LLNL ESTIMATE
-
-
-C5H5+O=N-C4H5+CO 8.43E+14 -0.320 867 !! LLNL TABLE S2 P3=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 4.83E+13 0.000 -123 /
-PLOG / 3.95E-02 7.47E+22 -2.770 7204 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+00 4.90E+13 -0.000 -119 /
-PLOG / 1.00E+00 7.81E+22 -2.780 7222 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+01 6.74E+13 -0.030 0 /
-PLOG / 1.00E+01 2.85E+24 -3.240 8287 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+02 4.64E+13 0.000 -5 /
-PLOG / 1.00E+02 9.87E+21 -2.470 6710 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.3%, 0.5%
-
-C5H5+O=C5H4O+H 3.37E+11 0.520 3530 !! LLNL TABLE S2 P3=P1 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 7.93E+09 0.870 -451 /
-PLOG / 3.95E-02 2.17E+26 -3.980 13070 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.1%, 0.1%
-PLOG / 1.00E+00 2.91E+33 -6.070 18540 /
-PLOG / 1.00E+00 2.95E+10 0.720 -9 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.1%, 0.1%
-PLOG / 1.00E+01 2.33E+24 -3.350 9607 /
-PLOG / 1.00E+01 1.52E+09 1.090 294 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.4%
-PLOG / 1.00E+02 7.75E+30 -4.940 18820 /
-PLOG / 1.00E+02 2.48E+07 1.580 438 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.5%
-
-
-CC5H5O=TXC5H5O 3.26E+52 -11.370 66290 !! LLNL TABLE S2 W6=W2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 3.01E+105 -28.170 84940 /
-PLOG / 3.95E-02 7.28E+65 -16.670 61500 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.9%, 2.3%
-PLOG / 1.00E+00 6.15E+67 -16.550 67170 /
-PLOG / 1.00E+00 5.77E+48 -13.640 41690 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 7.1%, 18.3%
-PLOG / 1.00E+01 4.01E+85 -21.130 84210 /
-PLOG / 1.00E+01 1.24E+95 -25.220 76100 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 5.1%, 15.8%
-PLOG / 1.00E+02 2.42E+67 -15.560 76630 /
-PLOG / 1.00E+02 1.16E+41 -8.960 54650 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 15.0%, 50.3%
-
-CC5H5O=CPND2-5R 1.16E+46 -9.590 68790 !! LLNL TABLE S2 W6=W3 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 7.60E+51 -12.600 57640 /
-PLOG / 1.00E+00 2.37E+62 -15.170 66710 /
-PLOG / 1.00E+00 2.53E+47 -11.480 54910 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+01 4.74E+80 -19.970 83850 /
-PLOG / 1.00E+01 7.58E+59 -14.420 66630 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.5%, 1.7%
-PLOG / 1.00E+02 7.30E+48 -10.360 71120 /
-PLOG / 1.00E+02 2.13E+42 -10.900 52110 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 24.7%, 97.7%
-
-CC5H5O=C5H4OH 3.84E+34 -6.250 64350 !! LLNL TABLE S2 W6=W4 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 1.15E+92 -24.120 87270 /
-PLOG / 3.95E-02 1.17E+53 -13.020 63050 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.6%, 1.0%
-PLOG / 1.00E+00 1.15E+49 -11.020 66783 /
-PLOG / 1.00E+00 2.11E+11 -5.882 53624 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN = 12%, MEAN = 12%, MAX = 63% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+00 6.83E+22 -3.080 55320 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+00 -4.83E+49 -10.350 81890 / !OK ! FIT BTW. 500 AND 1800 K WITH MAE OF 5.3%, 10.3%
-PLOG / 1.00E+01 2.14E+74 -17.770 89240 /
-PLOG / 1.00E+01 9.42E+39 -8.470 61560 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.2%, 5.2%
-PLOG / 1.00E+02 4.04E+64 -14.600 88500 /
-PLOG / 1.00E+02 3.34E+36 -7.140 63100 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 3.6%, 7.9%
-
-CC5H5O=C5H4O+H 1.04E+28 -4.170 69520 !! LLNL TABLE S2 W6=P1 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 8.09E+87 -23.020 86330 /
-PLOG / 3.95E-02 1.71E+47 -11.060 62790 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.3%, 0.6%
-PLOG / 1.00E+00 9.34E+63 -15.230 80970 /
-PLOG / 1.00E+00 3.69E+39 -8.330 64140 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 0.7%, 1.1%
-PLOG / 1.00E+01 1.11E+53 -11.580 80630 /
-PLOG / 1.00E+01 8.08E+37 -7.740 66380 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 1.2%, 2.1%
-PLOG / 1.00E+02 5.36E+47 -9.670 84570 /
-PLOG / 1.00E+02 1.81E+28 -4.760 66060 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 2.9%, 7.7%
-
-CC5H5O=N-C4H5+CO 3.24E+40 -7.280 69200 !! LLNL TABLE S2 W6=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 1.09E+104 -26.930 91320 /
-PLOG / 3.95E-02 2.77E+58 -13.610 64900 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.4%, 1.0%
-PLOG / 1.00E+00 5.04E+95 -23.820 94040 /
-PLOG / 1.00E+00 1.24E+50 -10.690 65800 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 1.4%, 3.1%
-PLOG / 1.00E+01 5.47E+67 -15.260 82920 /
-PLOG / 1.00E+01 4.09E+47 -10.070 65710 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.1%, 5.4%
-PLOG / 1.00E+02 3.92E+61 -13.170 84930 /
-PLOG / 1.00E+02 1.43E+34 -5.900 62700 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 3.1%, 8.3%
-
-
-C5H4O+H=TXC5H5O 1.97E+32 -5.630 11420 !! LLNL TABLE S2 P1=W2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 4.43E+82 -21.480 30420 /
-PLOG / 3.95E-02 2.97E+68 -17.810 18690 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.7%, 2.6%
-PLOG / 1.00E+00 1.93E+78 -19.590 32250 /
-PLOG / 1.00E+00 1.01E+79 -20.900 23580 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.2%, 3.4%
-PLOG / 1.00E+01 2.00E+62 -15.370 19630 /
-PLOG / 1.00E+01 2.66E+74 -17.960 35460 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.7%, 15.1%
-PLOG / 1.00E+02 7.98E+55 -12.230 29130 /
-PLOG / 1.00E+02 7.25E+47 -10.810 14780 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 8.9%, 25.9%
-
-C5H4O+H=CPND2-5R 3.43E+32 -5.800 11440 !! LLNL TABLE S2 P1=W3 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 2.58E+51 -12.590 14750 /
-PLOG / 1.00E+00 4.34E+57 -13.900 21380 /
-PLOG / 1.00E+00 8.71E+43 -10.290 10730 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 0.1%, 0.3%
-PLOG / 1.00E+01 8.23E+57 -13.550 23990 /
-PLOG / 1.00E+01 2.98E+44 -10.070 12440 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.2%, 0.4%
-PLOG / 1.00E+02 5.29E+51 -11.210 25570 /
-PLOG / 1.00E+02 6.53E+35 -7.100 10770 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 0.5%, 1.1%
-
-C5H4O+H=N-C4H5+CO 6.06E+28 -3.750 24010 !! LLNL TABLE S2 P1=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 5.64E+16 -0.540 7942 /!! tuning from LLNL adopted: a*2!! did A*2 for faste consumption of c5h4o
-PLOG / 3.95E-02 3.20E+46 -9.800 19090 /!! tuning from LLNL adopted: a*2!! did A*2 for faste consumption of c5h4o
-PLOG / 1.00E+00 4.72E+33 -5.440 18000 /!! tuning from LLNL adopted: a*2!! did A*2 for faste consumption of c5h4o
-PLOG / 1.00E+00 2.58E+31 -4.310 30640 /!! tuning from LLNL adopted: a*2!! did A*2 for faste consumption of c5h4o
-PLOG / 1.00E+01 5.54E+48 -9.680 30690 /!! tuning from LLNL adopted: a*2!! did A*2 for faste consumption of c5h4o
-PLOG / 1.00E+01 16.48E+18 -1.120 14160 /!! tuning from LLNL adopted: a*2!! did A*2 for faste consumption of c5h4o
-PLOG / 1.00E+02 7.10E+35 -5.630 29040 /!! tuning from LLNL adopted: a*2!! did A*2 for faste consumption of c5h4o
-PLOG / 1.00E+02 9.42E+121 -34.000 49650 /!! tuning from LLNL adopted: a*2!! did A*2 for faste consumption of c5h4o
-
-C5H4O+H=C3H3O+C2H2 2.19E+25 -2.630 37110 !! LLNL TABLE S2 P1=P4 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 8.02E+21 -1.770 33720 /
-PLOG / 3.95E-02 1.36E+18 -0.910 26860 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 1.4%, 2.6%
-PLOG / 1.00E+00 9.09E+23 -2.340 36350 /
-PLOG / 1.00E+00 2.59E+18 -0.930 27490 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 1.3%, 2.7%
-PLOG / 1.00E+01 9.73E+20 -1.540 30700 /
-PLOG / 1.00E+01 9.34E+79 -17.370 100400 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.6%, 2.5%
-PLOG / 1.00E+02 5.19E+29 -3.860 40280 /
-PLOG / 1.00E+02 1.59E+08 1.860 25970 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.7%, 2.7%
-
-
-CPND2-5R=TXC5H5O 1.56E+26 -3.960 32930 !! LLNL TABLE S2 W3=W2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 1.12E+50 -11.900 38470 /
-PLOG / 1.00E+00 2.36E+82 -20.930 60430 /
-PLOG / 1.00E+00 3.14E+33 -6.610 33140 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 0.2%, 0.5%
-PLOG / 1.00E+01 2.55E+64 -15.120 55920 /
-PLOG / 1.00E+01 2.24E+35 -7.110 34260 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 1.2%, 3.8%
-PLOG / 1.00E+02 2.11E+58 -13.010 56730 /
-PLOG / 1.00E+02 4.93E+30 -5.560 33210 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.1%, 8.5%
-
-TXC5H5O=CVCCVCCJVO 1.07E+19 -1.570 35180 !! LLNL TABLE S2 W2=W8 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 3.24E-02 0.000 0 /
-PLOG / 1.00E+00 4.59E+12 0.000 30830 /
-PLOG / 1.00E+01 1.82E+22 -2.720 35560 /
-PLOG / 1.00E+02 2.17E+38 -7.170 48270 /
-PLOG / 1.00E+02 4.96E+23 -3.130 36270 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.2%, 0.3%
-
-TXC5H5O=N-C4H5+CO 5.88E+47 -9.200 71340 !! LLNL TABLE S2 W2=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 6.97E+104 -27.000 94510 /
-PLOG / 3.95E-02 3.54E+64 -15.250 71140 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.7%, 2.2%
-PLOG / 1.00E+00 2.52E+104 -26.260 98910 /
-PLOG / 1.00E+00 2.16E+54 -11.810 68830 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 0.8%, 1.7%
-PLOG / 1.00E+01 3.12E+63 -14.089 76546 /
-PLOG / 1.00E+01 1.33E+13 -16.320 65337 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN = 18%, MEAN = 19%, MAX = 103% @500K
-PLOG / 1.00E+02 4.74E+48 -9.435 72257 /
-PLOG / 1.00E+02 2.80E+14 -14.196 72862 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN = 17%, MEAN = 17%, MAX = 74% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 1.71E+32 -4.670 62480 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -7.56E+66 -14.060 96330 / !OK ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.6%, 13.7%
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 1.78E+30 -3.940 63480 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -2.28E+92 -20.580 130000 / !OK ! FIT BTW. 500 AND 2000 K WITH MAE OF 8.3%, 33.6%
-
-CPND2-5R=CVCCVCCJVO 5.27E+02 3.450 32920 !! LLNL TABLE S2 W3=W8 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 3.98E-02 0.000 0 /
-PLOG / 1.00E+00 6.52E+12 0.000 32240 /
-PLOG / 1.00E+01 5.47E-03 4.870 28450 /
-PLOG / 1.00E+02 8.12E+22 -2.460 44730 /
-PLOG / 1.00E+02 8.41E+05 2.130 32180 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.9%, 1.9%
-
-CPND2-5R=N-C4H5+CO 5.88E+45 -8.680 67970 !! LLNL TABLE S2 W3=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 3.96E+52 -11.810 58920 /
-PLOG / 1.00E+00 3.79E+58 -13.100 65170 /
-PLOG / 1.00E+00 6.48E+45 -10.420 53050 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 0.4%, 0.6%
-PLOG / 1.00E+01 1.42E+71 -16.330 77670 /
-PLOG / 1.00E+01 4.00E+52 -11.460 62930 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.3%, 0.9%
-PLOG / 1.00E+02 5.87E+46 -8.934 69021 /
-PLOG / 1.00E+02 5.24E+14 -13.235 73851 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN = 14%, MEAN = 14%, MAX = 77% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 1.66E+17 0.010 56080 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -1.38E+41 -6.460 79860 / !OK ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.9%, 9.5%
-
-
-!!! C5H4O+H=>SXC5H5O 6.5900e+68 -17.360 22153.23 !! ref. Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 1.160000e+07 -5.090000e+00 2.318160e+03 /
-!!! PLOG / 1.000000e+00 1.160000e+27 -5.090000e+00 2.318160e+03 /
-!!! PLOG / 1.000000e+01 2.020000e+18 -2.160000e+00 1.078200e+02 /
-!!! PLOG / 1.000000e+02 1.080000e+16 -1.110000e+00 1.181220e+03 /
-!!! C5H4O+H=>SXC5H5O 6.5900e+68 -17.360 22153.23 !! ref. Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 6.590000e+68 -1.736000e+01 2.215323e+04 /
-!!! PLOG / 1.000000e+00 1.740000e+77 -1.937000e+01 3.034805e+04 /
-!!! PLOG / 1.000000e+01 1.430000e+75 -1.833000e+01 3.306042e+04 /
-!!! PLOG / 1.000000e+02 1.080000e+71 -1.667000e+01 3.596133e+04 /
-!!! C5H4O+H=>C5H4OH 1.9800e+50 -10.980 22172.84 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 6.630000e+20 -2.710000e+00 5.357520e+03 /
-!!! PLOG / 1.000000e+00 2.400000e+17 -1.430000e+00 5.238840e+03 /
-!!! PLOG / 1.000000e+01 3.590000e+14 -3.400000e-01 5.565560e+03 /
-!!! PLOG / 1.000000e+02 1.420000e+13 2.400000e-01 6.054300e+03 /
-!!! C5H4O+H=>C5H4OH 1.9800e+50 -10.980 22172.84 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 1.530000e+77 -1.868000e+01 3.936836e+04 /
-!!! PLOG / 1.000000e+00 3.300000e+74 -1.758000e+01 4.177879e+04 /
-!!! PLOG / 1.000000e+01 6.060000e+69 -1.596000e+01 4.280560e+04 /
-!!! PLOG / 1.000000e+02 5.300000e+53 -1.121000e+01 3.592918e+04 /
-!!! C5H4O+H=>N-C4H5+CO 2.4900e+20 -1.690 9682.18 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 2.490000e+20 -1.690000e+00 9.682180e+03 /
-!!! PLOG / 1.000000e+00 2.000000e+26 -3.310000e+00 1.488328e+04 /
-!!! PLOG / 1.000000e+01 3.410000e+30 -4.410000e+00 2.037842e+04 /
-!!! PLOG / 1.000000e+02 4.370000e+27 -3.410000e+00 2.346217e+04 /
-!!! C5H4O+H=>C2H2+C3H3O 9.0100e+14 0.160 26187.50 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 9.010000e+14 1.600000e-01 2.618750e+04 /
-!!! PLOG / 1.000000e+00 3.490000e+15 -0.000000e+00 2.664906e+04 /
-!!! PLOG / 1.000000e+01 6.470000e+19 -1.190000e+00 3.017015e+04 /
-!!! PLOG / 1.000000e+02 4.220000e+24 -2.420000e+00 3.676948e+04 /
-!!! SXC5H5O=>N-C4H5+CO 5.4200e+71 -17.140 75899.29 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 5.420000e+71 -1.714000e+01 7.589929e+04 /
-!!! PLOG / 1.000000e+00 1.230000e+66 -1.514000e+01 7.529979e+04 /
-!!! PLOG / 1.000000e+01 1.860000e+58 -1.256000e+01 7.345991e+04 /
-!!! PLOG / 1.000000e+02 8.350000e+49 -9.890000e+00 7.089374e+04 /
-!!! C5H4OH=>SXC5H5O 1.0800e+67 -17.240 71654.87 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.080000e+67 -1.724000e+01 7.165487e+04 /
-!!! PLOG / 1.000000e+00 8.740000e+60 -1.500000e+01 7.142064e+04 /
-!!! PLOG / 1.000000e+01 3.180000e+52 -1.213000e+01 6.992778e+04 /
-!!! PLOG / 1.000000e+02 4.190000e+40 -8.320000e+00 6.634806e+04 /
-!!! C5H4OH=>C5H4O+H 8.1700e+50 -11.070 71440.03 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 8.170000e+50 -1.107000e+01 7.144003e+04 /
-!!! PLOG / 1.000000e+00 7.990000e+40 -7.930000e+00 6.794059e+04 /
-!!! PLOG / 1.000000e+01 9.560000e+28 -4.300000e+00 6.303152e+04 /
-!!! PLOG / 1.000000e+02 1.960000e+19 -1.380000e+00 5.877205e+04 /
-!!! C5H4OH=>N-C4H5+CO 3.4300e+55 -12.690 75126.75 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 3.430000e+55 -1.269000e+01 7.512675e+04 /
-!!! PLOG / 1.000000e+00 9.440000e+50 -1.105000e+01 7.627918e+04 /
-!!! PLOG / 1.000000e+01 2.860000e+44 -8.870000e+00 7.705196e+04 /
-!!! PLOG / 1.000000e+02 6.400000e+36 -6.370000e+00 7.827448e+04 /
-!!! N-C4H5+CO=>SXC5H5O 3.4600e+62 -15.810 23172.19 !! ref. Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 2.280000e+34 -7.960000e+00 7.329090e+03 /
-!!! PLOG / 1.000000e+00 7.090000e+26 -5.290000e+00 6.332250e+03 /
-!!! PLOG / 1.000000e+01 2.700000e+18 -2.560000e+00 3.762670e+03 /
-!!! PLOG / 1.000000e+02 1.910000e+15 -1.410000e+00 3.505060e+03 /
-!!! N-C4H5+CO=>SXC5H5O 3.4600e+62 -15.810 23172.19 !! ref. Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 3.660000e+73 -1.900000e+01 2.976215e+04 /
-!!! PLOG / 1.000000e+00 3.240000e+74 -1.890000e+01 3.324208e+04 /
-!!! PLOG / 1.000000e+01 4.560000e+73 -1.828000e+01 3.616372e+04 /
-!!! PLOG / 1.000000e+02 4.720000e+70 -1.706000e+01 3.835246e+04 /
-!!! N-C4H5+CO=>C5H4O+H 1.1600e+11 -0.190 11598.72 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.160000e+11 -1.900000e-01 1.159872e+04 /
-!!! PLOG / 1.000000e+00 9.760000e+16 -1.820000e+00 1.681739e+04 /
-!!! PLOG / 1.000000e+01 1.510000e+21 -2.900000e+00 2.229003e+04 /
-!!! PLOG / 1.000000e+02 1.660000e+18 -1.880000e+00 2.533210e+04 /
-!!! N-C4H5+CO=>C2H2+C3H3O 4.5600e+19 -2.240 30339.20 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 4.560000e+19 -2.240000e+00 3.033920e+04 /
-!!! PLOG / 1.000000e+00 4.090000e+20 -2.510000e+00 3.101683e+04 /
-!!! PLOG / 1.000000e+01 1.570000e+28 -4.620000e+00 3.708251e+04 /
-!!! PLOG / 1.000000e+02 1.390000e+36 -6.650000e+00 4.789017e+04 /
-!!! C5H5+O=>C5H4O+H 1.7700e+10 0.790 -137.45 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.770000e+10 7.900000e-01 -1.374500e+02 /
-!!! PLOG / 1.000000e+00 4.730000e+10 6.700000e-01 1.668900e+02 /
-!!! PLOG / 1.000000e+01 4.330000e+13 -1.400000e-01 2.812970e+03 /
-!!! PLOG / 1.000000e+02 5.260000e+09 1.050000e+00 2.651750e+03 /
-!!! C5H5+O=>N-C4H5+CO 3.6800e+14 -0.220 502.84 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 2.130000e+13 -5.000000e-01 -2.511150e+03 /
-!!! PLOG / 1.000000e+00 2.320000e+13 -4.900000e-01 -2.432310e+03 /
-!!! PLOG / 1.000000e+01 2.730000e+13 -5.100000e-01 -2.353410e+03 /
-!!! PLOG / 1.000000e+02 2.840000e+13 -6.500000e-01 -2.903840e+03 /
-!!! C5H5+O=>N-C4H5+CO 3.6800e+14 -0.220 502.84 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! DUPLICATE
-!!! PLOG / 1.000000e-01 2.440000e+15 -4.500000e-01 1.189380e+03 /
-!!! PLOG / 1.000000e+00 2.670000e+15 -4.700000e-01 1.214340e+03 /
-!!! PLOG / 1.000000e+01 3.280000e+15 -4.900000e-01 1.289240e+03 /
-!!! PLOG / 1.000000e+02 4.220000e+15 -5.200000e-01 1.472760e+03 /
-!!! C5H5+O=>C2H2+C3H3O 1.7700e+08 1.210 1100.86 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.770000e+08 1.210000e+00 1.100860e+03 /
-!!! PLOG / 1.000000e+00 2.010000e+08 1.190000e+00 1.138330e+03 /
-!!! PLOG / 1.000000e+01 3.060000e+08 1.140000e+00 1.344480e+03 /
-!!! PLOG / 1.000000e+02 6.290000e+10 5.200000e-01 3.695460e+03 /
-!!! C2H2+C3H3O=>SXC5H5O 1.3700e+42 -10.870 16397.49 !! ref. Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.370000e+42 -1.087000e+01 1.639749e+04 /
-!!! PLOG / 1.000000e+00 3.430000e+52 -1.328000e+01 2.102420e+04 /
-!!! PLOG / 1.000000e+01 5.890000e+58 -1.437000e+01 2.702076e+04 /
-!!! PLOG / 1.000000e+02 6.320000e+49 -1.116000e+01 2.639965e+04 /
-!!! C2H2+C3H3O=>C5H4O+H 1.7000e+04 2.280 10570.55 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.700000e+04 2.280000e+00 1.057055e+04 /
-!!! PLOG / 1.000000e+00 6.170000e+04 2.130000e+00 1.101922e+04 /
-!!! PLOG / 1.000000e+01 1.280000e+09 9.300000e-01 1.455021e+04 /
-!!! PLOG / 1.000000e+02 9.680000e+14 -6.100000e-01 2.163580e+04 /
-!!! C2H2+C3H3O=>N-C4H5+CO 1.7900e+18 -1.620 12798.36 !! ref. GHILDINA COMBUST FLAME 183 (2017) 181-193 Combust Flame 2018;187:147-64.
-!!! PLOG / 1.000000e-01 1.790000e+18 -1.620000e+00 1.279836e+04 /
-!!! PLOG / 1.000000e+00 1.610000e+19 -1.880000e+00 1.347004e+04 /
-!!! PLOG / 1.000000e+01 6.320000e+26 -3.990000e+00 1.953455e+04 /
-!!! PLOG / 1.000000e+02 9.130000e+34 -6.090000e+00 3.043275e+04 /
-!! Mebel et al. END
-
-!!C5H5OH+HO2=C5H4OH+H2O2 3.61E+03 2.550 10531 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+HO2=TXC5H5O+H2O2 1.00E+13 0.000 17500 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+OH=C5H4OH+H2O 5.48E+12 0.000 1731 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+OH=TXC5H5O+H2O 1.00E+13 0.000 1697 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+O=C5H4OH+OH 4.17E+11 0.000 0 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+O=TXC5H5O+OH 1.00E+13 0.000 4683 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+H=C5H4OH+H2 3.15E+12 0.000 0 !! MEHL PROCI 33 (2011) 193-200
-!!C5H5OH+H=TXC5H5O+H2 4.00E+13 0.000 6094 !! MEHL PROCI 33 (2011) 193-200
-
-!! C5H6 (cyclopentadiene), H abstraction and addition
-
-C5H6+H=C5H5+H2 1.420e+07 2.091 3300.00 !! Baroncelli et al, Phys. Chem. Chem. Phys., 2020,22, 4699-4714
-C5H6+H=>S-C3H5+C2H2 5.500e+12 0.000 12344.65 !!
-C5H6+O=C5H5+OH 6.200e+06 2.120 4855.20 !! Baroncelli et al, Phys. Chem. Chem. Phys., 2020,22, 4699-4714
-C5H6+OH=C5H5+H2O 8.870e+04 2.390 -1133.90 !! Baroncelli et al, Phys. Chem. Chem. Phys., 2020,22, 4699-4714
-C5H6+HO2=C5H5+H2O2 1.290e-04 4.650 6909.43 !! Baroncelli et al, Phys. Chem. Chem. Phys., 2020,22, 4699-4714
-C5H6+CH3=C5H5+CH4 2.780e+00 3.730 4701.60 !! Baroncelli et al, Phys. Chem. Chem. Phys., 2020,22, 4699-4714
-C5H6+C2H3=C5H5+C2H4 2.78E+00 3.73 4701.60 !! analogy to C5H6+CH3=C5H5+CH4, 6.00E+12 0.00 0.00 !! ref. Burcat, Dvianyaninov, & Olchanski 2001
-
-C5H6+C3H3=C5H5+A-C3H4 1.00E+12 0.00 12000 !! A/6, ref. MEHL PROCI 33 (2011) 193-200
-C5H6+C3H3=C5H5+P-C3H4 1.00E+12 0.00 12000 !! A/6, ref. FROM MEHL PROCI 33 (2011) 193-200
-C5H6+A-C3H5=C5H5+C3H6 8.00E+11 0.00 13500 !! ref.
-C5H6+N-C4H5=C5H5+C4H6 1.00E+12 0.00 0.00 !! ref. Burcat, Dvianyaninov, & Olchanski 2001
-C5H6+I-C4H5=C5H5+C4H6 1.00E+12 0.00 0.00 !! ref. C5H6+N-C4H5=C5H5+C4H6
-
-C5H6+O2=C5H5+HO2 4.0000e+13 +0.0000e+00 +3.7150e+04 !! ref. ZHONG & BOZZELI J PHYS CHEM A 102
-C5H6+HCO=C5H5+CH2O 1.0800e+08 +1.9000e+00 +1.6000e+04 !! ref. ZHONG & BOZZELI J PHYS CHEM A 102
-C5H6+A1-=C5H5+A1 1.0000e-01 +4.0000e+00 +0.0000e+00 !! ref. ZHONG & BOZZELI J PHYS CHEM A 102
-C5H6+A1O=C5H5+A1OH 3.1600e+11 +0.0000e+00 +8.0000e+03 !! ref. EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161
-
-OH+C5H6=HCO+C4H6 1.4000e+12 0.000 0.00 !
-
-O2+C5H6=2CO+C3H6 5.000E+12 .000 39000.0 !E. Ranzi, A. Frassoldati, et al .Progress in Energy and Combustion Science 38 (2012) 468-501.
-O2+C5H6=CO+HCO+A-C3H5 0.500E+14 .000 39000.0 !E. Ranzi, A. Frassoldati, et al .Progress in Energy and Combustion Science 38 (2012) 468-501.
-O2+C5H6=CO+OH+N-C4H5 0.500E+14 .000 39000.0 !E. Ranzi, A. Frassoldati, et al .Progress in Energy and Combustion Science 38 (2012) 468-501.
-O2+C5H6=CH2CO+C2H3CHO 1.000E+13 .000 39000.0 !E. Ranzi, A. Frassoldati, et al .Progress in Energy and Combustion Science 38 (2012) 468-501.
-
-C5H6+H=C5H7 2.02E+19 -1.58 5401.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 7.80E+46 -10.30 14600.0/ ! fit btw. 500 and 1500 K with MAE of 10.0%, 16.4%
- PLOG/1.000E-01 2.76E+37 -7.27 11680.0/ ! fit btw. 500 and 1700 K with MAE of 11.5%, 26.7%
- PLOG/1.000E+00 3.70E+28 -4.48 8595.0/ ! fit btw. 500 and 1900 K with MAE of 13.9%, 41.1%
- PLOG/1.000E+01 2.52E+24 -3.15 7364.0/ ! fit btw. 500 and 2000 K with MAE of 15.0%, 35.0%
- PLOG/1.000E+02 2.02E+19 -1.58 5401.0/ ! fit btw. 500 and 2400 K with MAE of 14.2%, 38.6%
-
-C5H6+H=C5H7-2 3.63E+22 -2.64 8087.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 4.68E+57 -14.02 18080.0/ ! fit btw. 500 and 1200 K with MAE of 3.9%, 8.1%
- PLOG/1.000E-01 5.71E+49 -11.31 16670.0/ ! fit btw. 500 and 1300 K with MAE of 6.8%, 13.1%
- PLOG/1.000E+00 5.72E+40 -8.36 14380.0/ ! fit btw. 500 and 1500 K with MAE of 10.7%, 17.9%
- PLOG/1.000E+01 4.27E+30 -5.15 11030.0/ ! fit btw. 500 and 1700 K with MAE of 12.5%, 23.4%
- PLOG/1.000E+02 3.63E+22 -2.64 8087.0/ ! fit btw. 500 and 2000 K with MAE of 12.7%, 27.8%
-
-C5H7+O2=C5H6+HO2 2.60e+11 0.000 0.00 !! estimate, ALZUETA, GLABORG, DAM-JOHANSEN
-C5H7-2+O2=C5H6+HO2 2.60e+11 0.000 0.00 !! estimate, ALZUETA, GLABORG, DAM-JOHANSEN
-
-C5H6+H=CVCCJCVC 1.53E+07 2.30 15520.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 1.31E+56 -12.77 25050.0/ ! fit btw. 500 and 1300 K with MAE of 6.2%, 12.8%
- PLOG/1.000E-01 9.10E+46 -9.68 25310.0/ ! fit btw. 500 and 1500 K with MAE of 12.9%, 24.5%
- PLOG/1.000E+00 2.24E+32 -5.11 22480.0/ ! fit btw. 500 and 1700 K with MAE of 21.0%, 42.9%
- PLOG/1.000E+01 1.55E+21 -1.75 20270.0/ ! fit btw. 500 and 2300 K with MAE of 28.5%, 67.6%
- PLOG/1.000E+02 1.53E+07 2.30 15520.0/ ! fit btw. 500 and 2500 K with MAE of 32.4%, 76.0%
-
-C5H6+H=A-C3H5+C2H2 8.22E+32 -4.76 44350.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 1.98E+29 -4.05 30080.0/ ! fit btw. 500 and 2500 K with MAE of 3.8%, 8.2%
- PLOG/1.000E-01 1.08E+30 -4.23 31210.0/ ! fit btw. 500 and 2500 K with MAE of 3.3%, 6.6%
- PLOG/1.000E+00 1.11E+32 -4.74 34250.0/ ! fit btw. 500 and 2500 K with MAE of 2.8%, 5.9%
- PLOG/1.000E+01 1.59E+35 -5.53 40120.0/ ! fit btw. 500 and 2500 K with MAE of 6.1%, 12.2%
- PLOG/1.000E+02 8.22E+32 -4.76 44350.0/ ! fit btw. 500 and 2500 K with MAE of 14.4%, 45.2%
-
-C5H6+H=C3H3+C2H4 1.03E+24 -2.38 55950.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 3.56E+13 0.11 33660.0/ ! fit btw. 500 and 2500 K with MAE of 0.5%, 1.3%
- PLOG/1.000E-01 4.39E+16 -0.73 36500.0/ ! fit btw. 500 and 2500 K with MAE of 2.2%, 3.8%
- PLOG/1.000E+00 1.52E+22 -2.21 42490.0/ ! fit btw. 500 and 2500 K with MAE of 2.4%, 5.4%
- PLOG/1.000E+01 4.99E+26 -3.33 50200.0/ ! fit btw. 500 and 2500 K with MAE of 4.6%, 14.7%
- PLOG/1.000E+02 1.03E+24 -2.38 55950.0/ ! fit btw. 500 and 2500 K with MAE of 18.0%, 48.2%
-
-C5H6+H=C4H4+CH3 2.18E+25 -3.33 79050.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 3.91E+26 -4.46 49730.0/ ! fit btw. 500 and 2500 K with MAE of 4.8%, 14.3%
- PLOG/1.000E-01 1.37E+32 -5.92 56280.0/ ! fit btw. 500 and 2500 K with MAE of 8.2%, 24.3%
- PLOG/1.000E+00 4.77E+34 -6.47 63290.0/ ! fit btw. 500 and 2500 K with MAE of 15.4%, 37.5%
- PLOG/1.000E+01 2.56E+34 -6.17 71710.0/ ! fit btw. 500 and 2500 K with MAE of 19.9%, 37.7%
- PLOG/1.000E+02 2.18E+25 -3.33 79050.0/ ! fit btw. 500 and 2500 K with MAE of 45.2%, 146.0%
-
-C5H6+H=A-C3H4+C2H3 5.23E+20 -1.59 71430.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 2.15E+29 -4.66 50560.0/ ! fit btw. 500 and 2500 K with MAE of 4.6%, 13.7%
- PLOG/1.000E-01 2.42E+33 -5.72 55870.0/ ! fit btw. 500 and 2500 K with MAE of 9.9%, 30.1%
- PLOG/1.000E+00 2.92E+33 -5.59 60790.0/ ! fit btw. 500 and 2500 K with MAE of 19.7%, 51.3%
- PLOG/1.000E+01 3.12E+29 -4.28 65800.0/ ! fit btw. 500 and 2500 K with MAE of 26.1%, 54.0%
- PLOG/1.000E+02 5.23E+20 -1.59 71430.0/ ! fit btw. 500 and 2500 K with MAE of 35.6%, 88.0%
-
-C5H6+H=P-C3H4+C2H3 1.70E+26 -3.64 82780.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 5.89E+22 -3.44 51340.0/ ! fit btw. 500 and 2500 K with MAE of 4.3%, 12.7%
- PLOG/1.000E-01 2.35E+28 -4.93 57430.0/ ! fit btw. 500 and 2500 K with MAE of 6.9%, 21.4%
- PLOG/1.000E+00 5.26E+31 -5.72 64490.0/ ! fit btw. 500 and 2500 K with MAE of 14.6%, 38.5%
- PLOG/1.000E+01 1.31E+32 -5.60 73070.0/ ! fit btw. 500 and 2500 K with MAE of 20.2%, 39.6%
- PLOG/1.000E+02 1.70E+26 -3.64 82780.0/ ! fit btw. 500 and 2500 K with MAE of 37.9%, 111.1%
-
-C5H7=C5H7-2 1.78E+23 -3.11 51850.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 3.73E+58 -14.58 61710.0/ ! fit btw. 500 and 1200 K with MAE of 6.0%, 12.8%
- PLOG/1.000E-01 8.18E+49 -11.63 60060.0/ ! fit btw. 500 and 1300 K with MAE of 9.3%, 18.8%
- PLOG/1.000E+00 7.98E+40 -8.67 57810.0/ ! fit btw. 500 and 1500 K with MAE of 13.5%, 23.0%
- PLOG/1.000E+01 8.59E+30 -5.51 54570.0/ ! fit btw. 500 and 1700 K with MAE of 15.4%, 28.6%
- PLOG/1.000E+02 1.78E+23 -3.11 51850.0/ ! fit btw. 500 and 2000 K with MAE of 15.9%, 31.6%
-
-C5H7=CVCCJCVC 7.66E+22 -2.72 49690.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 1.11E+56 -13.25 60380.0/ ! fit btw. 500 and 1300 K with MAE of 7.7%, 15.1%
- PLOG/1.000E-01 5.87E+46 -10.20 58050.0/ ! fit btw. 500 and 1500 K with MAE of 11.8%, 20.3%
- PLOG/1.000E+00 4.39E+36 -6.99 54760.0/ ! fit btw. 500 and 1700 K with MAE of 14.1%, 25.6%
- PLOG/1.000E+01 5.61E+28 -4.52 51960.0/ ! fit btw. 500 and 2000 K with MAE of 14.7%, 27.9%
- PLOG/1.000E+02 7.66E+22 -2.72 49690.0/ ! fit btw. 500 and 2400 K with MAE of 13.5%, 28.4%
-
-C5H7=A-C3H5+C2H2 1.20E+46 -8.85 95260.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 4.85E+61 -14.87 83930.0/ ! fit btw. 500 and 1500 K with MAE of 9.2%, 31.1%
- PLOG/1.000E-01 1.71E+61 -14.20 86890.0/ ! fit btw. 500 and 1700 K with MAE of 14.4%, 45.4%
- PLOG/1.000E+00 9.98E+55 -12.24 88630.0/ ! fit btw. 500 and 1900 K with MAE of 19.3%, 69.4%
- PLOG/1.000E+01 1.61E+56 -12.00 94270.0/ ! fit btw. 500 and 2000 K with MAE of 18.8%, 42.1%
- PLOG/1.000E+02 1.20E+46 -8.85 95260.0/ ! fit btw. 500 and 2400 K with MAE of 29.7%, 74.9%
-
-C5H7-2=CVCCJCVC 2.36E+16 -0.78 51200.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 4.58E+64 -16.23 57530.0/ ! fit btw. 500 and 1200 K with MAE of 2.9%, 7.3%
- PLOG/1.000E-01 2.61E+57 -13.60 58880.0/ ! fit btw. 500 and 1300 K with MAE of 7.0%, 15.3%
- PLOG/1.000E+00 3.11E+46 -9.97 58500.0/ ! fit btw. 500 and 1500 K with MAE of 14.2%, 26.9%
- PLOG/1.000E+01 4.89E+30 -5.06 55050.0/ ! fit btw. 500 and 1700 K with MAE of 20.4%, 39.8%
- PLOG/1.000E+02 2.36E+16 -0.78 51200.0/ ! fit btw. 500 and 2000 K with MAE of 27.6%, 64.2%
-
-C5H7-2=A-C3H5+C2H2 2.91E+41 -7.63 72300.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 1.21E+50 -12.08 64830.0/ ! fit btw. 500 and 1200 K with MAE of 2.5%, 6.9%
- PLOG/1.000E-01 4.64E+60 -14.70 69450.0/ ! fit btw. 500 and 1300 K with MAE of 5.2%, 10.5%
- PLOG/1.000E+00 1.45E+64 -15.09 74460.0/ ! fit btw. 500 and 1500 K with MAE of 11.4%, 25.8%
- PLOG/1.000E+01 1.71E+54 -11.67 74260.0/ ! fit btw. 500 and 1700 K with MAE of 14.5%, 38.2%
- PLOG/1.000E+02 2.91E+41 -7.63 72300.0/ ! fit btw. 500 and 2000 K with MAE of 20.9%, 50.1%
-
-CVCCJCVC=A-C3H5+C2H2 1.27E+38 -6.87 74360.0 !! Q. Mao, L. Cai, H. Pitsch, Combustion and Flame 222 (2020) 423-433
- PLOG/1.000E-02 1.01E+61 -15.04 72240.0/ ! fit btw. 500 and 1300 K with MAE of 2.2%, 5.2%
- PLOG/1.000E-01 2.34E+58 -13.68 73910.0/ ! fit btw. 500 and 1500 K with MAE of 5.3%, 11.3%
- PLOG/1.000E+00 1.78E+52 -11.46 74130.0/ ! fit btw. 500 and 1700 K with MAE of 8.1%, 13.9%
- PLOG/1.000E+01 2.64E+49 -10.35 76330.0/ ! fit btw. 500 and 2300 K with MAE of 17.6%, 36.5%
- PLOG/1.000E+02 1.27E+38 -6.87 74360.0/ ! fit btw. 500 and 2500 K with MAE of 16.0%, 45.9%
-
-C5H5=>C2H2+C3H3 6.870E+55 -12.500 42065.01 !! Mao Huang Baroncelli Shen Cai Leonhard Pitsch PCI 2021, 729-737
-PLOG / 0.010 1.96E+68 -15.67 1.08E+05 /
-PLOG / 0.100 2.56E+62 -13.73 1.07E+05 /
-PLOG / 1.000 5.96E+54 -11.32 1.04E+05 /
-PLOG / 10.000 4.74E+49 -9.63 1.05E+05 /
-PLOG / 100.000 3.73E+43 -7.66 1.07E+05 /
-
-C2H2+C3H3=>C5H5 6.870E+55 -12.500 42065.01 !! Mao Huang Baroncelli Shen Cai Leonhard Pitsch PCI 2021, 729-737
-PLOG / 0.010 8.58E+57 -14.04 3.15E+04 /
-PLOG / 0.100 9.60E+51 -12.08 3.01E+04 /
-PLOG / 1.000 6.18E+43 -9.50 2.77E+04 /
-PLOG / 10.000 2.00E+38 -7.70 2.80E+04 /
-PLOG / 100.000 6.30E+31 -5.61 2.96E+04 /
-
-C4H4+T-CH2=C5H5+H 2.00E+12 0.000 0.0 !! JA Miller, SJ Klippenstein - estimate
-C3H3+C2H3=C5H5+H 9.63E+40 -7.800 28820.0
-!! NM Marinov, WJ Pitz, CK Westbrook, AE Lutz, AM Vincitore, SM Senkan, PCI 27:905 (1998).
-!! H Richter, WJ Grieco, JB Howard, CF 119:1 (1999).
-
-!! produces C5H6 in 1,3-butadiene counterflow flames
-C5H6+CH3=C4H6+C2H3 1.00E+00 0.000 0 !! tuned to match C5H6 predictions in butadiene flames
- !! AS FIT TO CHEB IN SUPP.MAT. WANG COMBUST.FLAME 162 (2015) 4456-4470
-!! PLOG / 1.00E-03 2.47E+35 -6.144 43216 / !PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=8% @1480K
-!! PLOG / 1.00E-02 2.61E+53 -11.329 54324 / !PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=9% @552K
-!! PLOG / 1.00E-01 1.27E+57 -12.246 59434 / !PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=5%, MEAN=5%, MAX=21% @552K
-!! PLOG / 1.00E+00 2.29E+54 -11.272 62329 / !PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=10%, MEAN=10%, MAX=35% @552K
-!! PLOG / 1.00E+01 3.10E+52 -10.603 66510 / !PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=13%, MEAN=13%, MAX=44% @552K
-!! PLOG / 1.00E+02 2.42E+58 -12.309 75293 / !PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=10%, MEAN=10%, MAX=43% @552K
-PLOG / 1.00E-03 6.18E+34 -6.144 43216 / !! A*0.25, PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=8% @1480K
-PLOG / 1.00E-02 6.53E+52 -11.329 54324 / !! A*0.25, PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=9% @552K
-PLOG / 1.00E-01 3.18E+56 -12.246 59434 / !! A*0.25, PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=5%, MEAN=5%, MAX=21% @552K
-PLOG / 1.00E+00 5.73E+53 -11.272 62329 / !! A*0.25, PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=10%, MEAN=10%, MAX=35% @552K
-PLOG / 1.00E+01 7.75E+51 -10.603 66510 / !! A*0.25, PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=13%, MEAN=13%, MAX=44% @552K
-PLOG / 1.00E+02 6.05E+57 -12.309 75293 / !! A*0.25, PLOG FROM CHEBYSHEV, 552-1480K; REFIT ABS ERROR: MEDIAN=10%, MEAN=10%, MAX=43% @552K
-C5H6+C2H3=A1+CH3 +2.1000e+67 -1.6080e+01 +4.2460e+04 !! ref. ZHONG & BOZZELI J PHYS CHEM A 102 (from NUIG 1.1)
-A-C3H5+C2H3=>C5H6+H+H +1.6000e+35 -1.4000e+01 +6.11377e+04 !! CURRAN ESTIMATE
-
-!! ring enlargement pathways
-C5H5+CH3=C5H5CH3 2.46E+105 -27.028 47902 !! ref. Sandeep Sharma and William H. Green J. Phys. Chem. A 2009, 113, 8871-8882
-PLOG / 1.00E-02 1.7320E+110 -29.182 41900 / ! A*2, 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 4.9200E+105 -27.028 47902 / ! A*2, 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 3.3000E+94 -23.472 45093 / ! A*2, 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 1.1320E+70 -16.254 32127 / ! A*2, 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-C5H5CH3=>C5H4CH2+2H 7.35E+96 -24.412 116183 !! ref. Sandeep Sharma and William H. Green J. Phys. Chem. A 2009, 113, 8871-8882
-PLOG / 1.00E-02 8.29E+79 -20.731 95033 /
-PLOG / 1.00E+00 7.35E+96 -24.412 116183 /
-PLOG / 1.00E+01 1.68E+97 -23.987 122273 /
-PLOG / 1.00E+02 2.87E+86 -20.509 120231 /
-DUPLICATE
-C5H5CH3=>C5H4CH2+2H 1.70E+110 -29.741 135237 !! ref. ref. Sandeep Sharma and William H. Green J. Phys. Chem. A 2009, 113, 8871-8882
-PLOG / 1.00E+00 1.70E+110 -29.741 135237 /
-PLOG / 1.00E+01 2.00E+103 -26.137 130630 /
-PLOG / 1.00E+02 4.30E+93 -22.869 130319 /
-DUPLICATE
-C5H5CH3=C5H4CH2+H2 2.33E+94 -25.069 118634 !! ref. Sandeep Sharma and William H. Green J. Phys. Chem. A 2009, 113, 8871-8882
-PLOG / 1.00E-02 8.11E+76 -21.499 96689 /
-PLOG / 1.00E+00 7.75E+93 -25.069 118634 /
-PLOG / 1.00E+01 3.40E+96 -25.228 126850 /
-PLOG / 1.00E+02 8.31E+83 -21.161 124263 /
-CH3+C5H5=>H2+C5H4CH2 9.25E+01 2.190 8815.00 !! ref. Sandeep Sharma and William H. Green J. Phys. Chem. A 2009, 113, 8871-8882
-PLOG / 1.00E-02 9.25E+01 2.190 8815 /
-PLOG / 1.00E+00 1.14E+15 -1.400 20266 /
-PLOG / 1.00E+01 3.62E+31 -5.900 35631 /
-PLOG / 1.00E+02 3.38E+43 -9.050 49742 /
-C5H5CH3+H=>C5H6+CH3 1.5000e+13 0.000 2000.00
-
-C5H4CH3=C5H5CH2 1.00E+12 0.000 50400 !! A/3, DUBNIKOVA JPCA 106 (2002) 8173-8183
-C5H5CH3=C5H5CH3-1 2.34E+08 1.200 24800 !! A/3 HPL SHARMA JPCA 113 (2009) 8871-8882
-C5H5CH3-1=C5H5CH3-2 5.51E+06 2.100 25100 !! A/3 HPL SHARMA JPCA 113 (2009) 8871-8882
-
-C5H5CH3=C5H4CH3+H 7.35E+96 -24.412 116183 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 8.29E+79 -20.731 95033 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882, k_rev exceeds the collision limit by up to a factor of 3.6 for T < 600 K and p <= 0.1 atm
-PLOG / 1.00E+00 7.35E+96 -24.412 116183 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 1.68E+97 -23.987 122273 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 2.87E+86 -20.509 120231 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-C5H5CH3-1=C5H4CH3+H 7.35E+96 -24.412 116183 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 8.29E+79 -20.731 95033 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882, k_rev exceeds the collision limit by up to a factor of 3.5 for T < 600 K and p <= 0.1 atm
-PLOG / 1.00E+00 7.35E+96 -24.412 116183 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 1.68E+97 -23.987 122273 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 2.87E+86 -20.509 120231 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-C5H5CH3-2=C5H4CH3+H 7.35E+96 -24.412 116183 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 8.29E+79 -20.731 95033 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882, k_rev exceeds the collision limit by up to a factor of 4.5 for T < 600 K and p <= 0.1 atm
-PLOG / 1.00E+00 7.35E+96 -24.412 116183 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 1.68E+97 -23.987 122273 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 2.87E+86 -20.509 120231 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-C5H5CH3-1=C5H5CH2-1+H 2.15E+96 -24.548 116868 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 9.42E+77 -20.516 94447 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 2.15E+96 -24.548 116868 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 1.32E+98 -24.509 124098 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 1.90E+86 -20.703 121560 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-C5H5CH3-2=C5H5CH2-2+H 2.50E+100 -25.948 122058 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 8.87E+97 -26.826 107563 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882, k_rev exceeds the collision limit by up to a factor of 1.33 for T < 600 K and p <= 0.1 atm
-PLOG / 1.00E+00 2.50E+100 -25.948 122058 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 2.00E+103 -26.137 130630 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 4.30E+93 -22.869 130319 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-C5H5CH3=C5H5CH2+H 1.70E+110 -29.741 135237 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E+00 1.70E+110 -29.741 135237 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 1.30E+116 -30.383 147457 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 9.42E+113 -28.918 154867 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-C5H5CH3-1=C5H4CH2+H2 7.75E+93 -25.069 118634 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 8.11E+76 -21.499 96689 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 7.75E+93 -25.069 118634 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 3.40E+96 -25.228 126850 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 8.31E+83 -21.161 124263 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-C5H5CH3-2=C5H4CH2+H2 7.75E+93 -25.069 118634 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 8.11E+76 -21.499 96689 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 7.75E+93 -25.069 118634 / !A/3 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 3.40E+96 -25.228 126850 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 8.31E+83 -21.161 124263 / !A/3 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-
-C5H5CH3+O2=C5H5CH2+HO2 2.70E+14 0.000 56974 !! A=DEG*9E+13, E=DH298+2RT, T=1000K
-C5H5CH3+H=C5H5CH2+H2 1.62E+05 2.666 7645 !! ESTIMATE
-C5H5CH3+O=C5H5CH2+OH 4.31E+07 1.858 5275 !! ESTIMATE
-C5H5CH3+OH=C5H5CH2+H2O 2.01E+06 2.110 1367 !! ESTIMATE
-C5H5CH3+HO2=C5H5CH2+H2O2 5.05E+00 3.777 17524 !! ESTIMATE
-C5H5CH3+CH3=C5H5CH2+CH4 2.62E+00 3.494 8599 !! ESTIMATE
-C5H5CH3+CH3O2=C5H5CH2+CH3O2H 2.53E+00 3.777 17524 !! A/2 AS C5H5CH3+HO2=C5H5CH2+H2O2
-C5H5CH3+A1O=C5H5CH2+A1OH 5.61E+07 2.000 26419 !! ESTIMATE
-
-C5H5CH3+O2=C5H4CH3+HO2 1.22E+13 0.000 33074 !! A*EXP(-2) FOR ALLYLIC, E=DH298+2RT, T=1000K
-C5H5CH3+H=C5H4CH3+H2 5.41E+04 2.666 1400 !! ESTIMATE
-C5H5CH3+O=C5H4CH3+OH 1.44E+07 1.858 2188 !! ESTIMATE
-C5H5CH3+OH=C5H4CH3+H2O 6.70E+05 2.110 -1707 !! ESTIMATE
-C5H5CH3+HO2=C5H4CH3+H2O2 1.68E+00 3.777 5632 !! ESTIMATE
-C5H5CH3+CH3=C5H4CH3+CH4 8.73E-01 3.494 1504 !! ESTIMATE
-C5H5CH3+CH3O2=C5H4CH3+CH3O2H 8.42E-01 3.777 5632 !! A/2 AS C5H5CH3+HO2=C5H4CH3+H2O2
-C5H5CH3+A1O=C5H4CH3+A1OH 1.16E+07 2.000 10799 !! ESTIMATE
-
-C5H5CH3-1+O2=C5H5CH2-1+HO2 2.70E+14 0.000 35974 !! A=DEG*9E+13, E=DH298+2RT, T=1000K
-C5H5CH3-1+H=C5H5CH2-1+H2 1.62E+05 2.666 1400 !! ESTIMATE
-C5H5CH3-1+O=C5H5CH2-1+OH 4.31E+07 1.858 2563 !! ESTIMATE
-C5H5CH3-1+OH=C5H5CH2-1+H2O 2.01E+06 2.110 -1334 !! ESTIMATE
-C5H5CH3-1+HO2=C5H5CH2-1+H2O2 5.05E+00 3.777 7075 !! ESTIMATE
-C5H5CH3-1+CH3=C5H5CH2-1+CH4 2.62E+00 3.494 2365 !! ESTIMATE
-C5H5CH3-1+CH3O2=C5H5CH2-1+CH3O2H 2.53E+00 3.777 7075 !! A/2 AS C5H5CH3-1+HO2=C5H5CH2-1+H2O2
-C5H5CH3-1+A1O=C5H5CH2-1+A1OH 1.64E+06 2.000 12694 !! ESTIMATE
-
-C5H5CH3-1+O2=C5H4CH3+HO2 2.44E+13 0.000 35974 !! A*EXP(-2) FOR ALLYLIC, E=DH298+2RT, T=1000K
-C5H5CH3-1+H=C5H4CH3+H2 1.08E+05 2.666 1400 !! ESTIMATE
-C5H5CH3-1+O=C5H4CH3+OH 2.87E+07 1.858 2563 !! ESTIMATE
-C5H5CH3-1+OH=C5H4CH3+H2O 1.34E+06 2.110 -1334 !! ESTIMATE
-C5H5CH3-1+HO2=C5H4CH3+H2O2 3.37E+00 3.777 7075 !! ESTIMATE
-C5H5CH3-1+CH3=C5H4CH3+CH4 1.75E+00 3.494 2365 !! ESTIMATE
-C5H5CH3-1+CH3O2=C5H4CH3+CH3O2H 1.68E+00 3.777 7075 !! A/2 AS C5H5CH3-1+HO2=C5H4CH3+H2O2
-C5H5CH3-1+A1O=C5H4CH3+A1OH 1.10E+06 2.000 12694 !! ESTIMATE
-
-C5H5CH3-2+O2=C5H5CH2-2+HO2 2.70E+14 0.000 42174 !! A=DEG*9E+13, E=DH298+2RT, T=1000K
-C5H5CH3-2+H=C5H5CH2-2+H2 1.62E+05 2.666 1885 !! ESTIMATE
-C5H5CH3-2+O=C5H5CH2-2+OH 4.31E+07 1.858 3364 !! ESTIMATE
-C5H5CH3-2+OH=C5H5CH2-2+H2O 2.01E+06 2.110 -536 !! ESTIMATE
-C5H5CH3-2+HO2=C5H5CH2-2+H2O2 5.05E+00 3.777 10160 !! ESTIMATE
-C5H5CH3-2+CH3=C5H5CH2-2+CH4 2.62E+00 3.494 4205 !! ESTIMATE
-C5H5CH3-2+CH3O2=C5H5CH2-2+CH3O2H 2.53E+00 3.777 10160 !! A/2 AS C5H5CH3-2+HO2=C5H5CH2-2+H2O2
-C5H5CH3-2+A1O=C5H5CH2-2+A1OH 1.76E+06 2.000 16746 !! ESTIMATE
-
-C5H5CH3-2+O2=C5H4CH3+HO2 2.44E+13 0.000 36374 !! A*EXP(-2) FOR ALLYLIC, E=DH298+2RT, T=1000K
-C5H5CH3-2+H=C5H4CH3+H2 1.08E+05 2.666 1400 !! ESTIMATE
-C5H5CH3-2+O=C5H4CH3+OH 2.87E+07 1.858 2602 !! ESTIMATE
-C5H5CH3-2+OH=C5H4CH3+H2O 1.34E+06 2.110 -1295 !! ESTIMATE
-C5H5CH3-2+HO2=C5H4CH3+H2O2 3.37E+00 3.777 7224 !! ESTIMATE
-C5H5CH3-2+CH3=C5H4CH3+CH4 1.75E+00 3.494 2454 !! ESTIMATE
-C5H5CH3-2+CH3O2=C5H4CH3+CH3O2H 1.68E+00 3.777 7224 !! A/2 AS C5H5CH3-2+HO2=C5H4CH3+H2O2
-C5H5CH3-2+A1O=C5H4CH3+A1OH 7.33E+06 2.000 12890 !! ESTIMATE
-
-C5H5CH2=C6H7-3 1.40E+13 0.000 17400 !! DUBNIKOVA JPCA 106 (2002) 8173-8183
-C5H5CH2-1=C6H7-3 2.50E+13 0.000 73400 !! DUBNIKOVA JPCA 106 (2002) 8173-8183
-C5H5CH2-2=C6H7-3 5.70E+12 0.000 71200 !! DUBNIKOVA JPCA 106 (2002) 8173-8183
-C5H5CH2-2=C5H5CH2-1 3.70E+13 0.000 31500 !! DUBNIKOVA JPCA 106 (2002) 8173-8183
-C5H5CH2-1=C5H5CH2 7.40E+13 0.000 42000 !! DUBNIKOVA JPCA 106 (2002) 8173-8183
-
-C6H7-3=A1+H 4.490E+10 0.880 23802.7 !! K. Wang, S. M. Villano, A. M. Dean, C&F 173 (2016) 347-369.
-PLOG / 1.00E-03 2.51E+48 -12.303 32977 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 22%, MEAN = 30%, MAX = 285% @2006K
-PLOG / 1.00E-02 2.31E+55 -13.964 37897 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 22%, MEAN = 31%, MAX = 324% @2006K
-PLOG / 1.00E-01 1.72E+58 -14.373 41754 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 19%, MEAN = 25%, MAX = 246% @2006K
-PLOG / 1.00E+00 3.54E+56 -13.443 43794 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 14%, MEAN = 17%, MAX = 142% @2006K
-PLOG / 1.00E+01 5.31E+49 -11.051 43213 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 9%, MAX = 65% @2006K
-PLOG / 1.00E+02 2.45E+36 -6.840 38803 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 3%, MAX = 17% @2006K
-
-C6H7-3+O=CVCCJCVC+CO 2.00E+13 0.00 0.00 !! ESTIMATES
-C6H7-3+O2=CVCCJCVC+CO2 1.00E+13 0.00 0.00 !! ESTIMATES
-
-C6H7-3+CH3=A1CH3+H+H 1.00E+00 0.000 0.0 !! CYC6H7+CH3=R2+H SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 1.20E+16 -0.576 10870 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 4.60E+31 -4.843 24755 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 4.34E+44 -8.330 38025 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 1.35E+45 -8.266 44134 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-C5H5+CH3=C5H5CH2-1+H 1.00E+00 0.000 0 !! C5H5+CH3=R1+H SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 7.62E+13 -0.299 11643 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 6.87E+27 -4.121 24025 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 9.37E+43 -8.499 39456 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 1.78E+45 -8.653 46052 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-C5H5+CH3=C5H4CH3+H 1.00E+00 0.000 0 !! C5H5+CH3=R2+H SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 1.20E+16 -0.576 10870 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 4.60E+31 -4.843 24755 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 4.34E+44 -8.330 38025 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 1.35E+45 -8.266 44134 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-C5H5+CH3=C5H5CH2-2+H 1.00E+00 0.000 0 !! C5H5+CH3=R3+H SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 2.38E+14 -0.410 17047 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 1.29E+23 -2.805 24722 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 5.79E+38 -7.078 39068 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 5.58E+45 -8.840 49395 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-C5H5+CH3=C5H5CH2+H 1.00E+00 0.000 0 !! C5H5+CH3=R4+H SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 9.42E+25 -3.525 41061 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 4.50E+26 -3.713 41625 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 1.40E+33 -5.498 47166 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 2.81E+44 -8.540 58595 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-C5H5CH2+O2=C5H4CH2+HO2 1.31E-09 5.660 6061 !! AS N-C3H7+O2=C3H6+HO2 TABLE S2 DESAIN J.PHYS.CHEM.A 107 (2003) 4415-4427
-DUPLICATE
-C5H5CH2+O2=C5H4CH2+HO2 8.05E+00 3.320 12857 !! AS N-C3H7+O2=C3H6+HO2 TABLE S2 DESAIN J.PHYS.CHEM.A 107 (2003) 4415-4427
-DUPLICATE
-
-
-
-!#==========================================================================#
-!# #
-!# Cyclopentadiene (C5H6) oxidation END #
-!# #
-!#==========================================================================#
-
-!!
-!! Cyclopentene (CYC5H8) chemistry
-!!
-
-CYC5H8=>H+C5H7 3.0000e+15 0.000 86000.00
-2CYC5H8=>C2H4+A-C3H5+C5H7 2.5000e+14 0.000 45000.00
-CYC5H8=H2+C5H6 0.8000e+12 0.000 58000.00
-H+CYC5H8=>C2H4+A-C3H5 5.0000e+13 0.000 3000.00
-OH+CYC5H8=>H+C2H4+C2H3CHO 1.0000e+13 0.000 0.00
-CYC5H8+C5H7=>C2H5+C2H4+A1 1.0000e+12 0.000 16000.00
-C5H5+CYC5H8=>C2H4+C2H3+A1 1.0000e+11 0.000 22000.00
-O2+CYC5H8=>HO2+C5H7 2.3850e+07 2.000 40722.49
-H+CYC5H8=>H2+C5H7 3.3690e+07 2.000 3950.57
-A-C3H5+CYC5H8=>C3H6+C5H7 7.5430e+05 2.000 12833.61
-OH+CYC5H8=>H2O+C5H7 5.5920e+06 2.000 -2259.83
-C2H5+CYC5H8=>C2H6+C5H7 3.2180e+05 2.000 7658.07
-C2H3+CYC5H8=>C2H4+C5H7 9.4960e+05 2.000 4871.29
-N-C3H7+CYC5H8=>C3H8+C5H7 1.8950e+05 2.000 6632.50
-HO2+CYC5H8=>H2O2+C5H7 7.5430e+05 2.000 11887.73
-CH3+CYC5H8=>CH4+C5H7 5.4640e+05 2.000 4871.29
-I-C4H5+CYC5H8=>C4H6+C5H7 3.7800e+05 2.000 4594.58
-HCO+CYC5H8=>CH2O+C5H7 1.7680e+06 2.000 12360.44
-I-C3H7+CYC5H8=>C3H8+C5H7 1.8950e+05 2.000 10001.93
-O+CYC5H8=>OH+C5H7 1.8950e+07 2.000 2579.54
-S-C3H5+CYC5H8=>C3H6+C5H7 3.7800e+05 2.000 4594.58
-T-C3H5+CYC5H8=>C3H6+C5H7 3.7800e+05 2.000 4594.58
-I-C4H3+CYC5H8=>C4H4+C5H7 5.7220e+05 2.000 5333.37
-N-C4H3+CYC5H8=>C4H4+C5H7 5.7220e+05 2.000 5333.37
-CH3O+CYC5H8=>CH3OH+C5H7 5.9920e+05 2.000 1583.56
-CH2OH+CYC5H8=>CH3OH+C5H7 3.9590e+05 2.000 10472.57
-CH3CO+CYC5H8=>CH3CHO+C5H7 1.8950e+06 2.000 14065.90
-CH2CHO+CYC5H8=>CH3CHO+C5H7 3.2180e+05 2.000 11415.50
-C3H3+CYC5H8=>A-C3H4+C5H7 3.7800e+05 2.000 13781.28
-HCCO+CYC5H8=>CH2CO+C5H7 5.9920e+05 2.000 5333.37
-A1-+CYC5H8=>A1+C5H7 1.8950e+05 2.000 -111.23
-CH3O2+CYC5H8=>CH3O2H+C5H7 1.0650e+06 2.000 12360.44
-C2H5O2+CYC5H8=>C2H5O2H+C5H7 1.0650e+06 2.000 12360.44
-CYC5H8+A1CH3-=>C5H7+A1CH3 1.8950e+05 2.000 -111.23
-CYC5H8+A1O=>C5H7+A1OH 3.7800e+05 2.000 12549.65
-CYC5H8+A1CH2=>C5H7+A1CH3 1.8950e+05 2.000 16157.33
-C2H3+C3H6=>H+CYC5H8 6.0000e+10 0.000 6000.00
-A-C3H5+C4H8X1=C2H5+CYC5H8 2.0000e+10 0.000 15000.00
-CYC5H8+A1CH2=>CVCCJCVC+A1CH3 1.8900e+05 2.000 16852.95
-A1O+CYC5H8=>CVCCJCVC+A1OH 7.5600e+05 2.000 12295.77
-
-
-!#==========================================================================#
-!# #
-!# Benzene (A1) oxidation BEGIN #
-!# #
-!#==========================================================================#
-
-A1=A1-+H +5.5000e+38 -6.1800e+00 +1.3200e+05 !! decreases sL
-PLOG / +3.9500e-02 +1.35E+108 -2.5800e+01 +1.8200e+05 / !! TABLE 3 MILLER J.PHYS.CHEM.A 107 (2003) 7783-7799
-PLOG / +1.0000e+00 +6.32E+60 -1.2400e+01 +1.4800e+05 / !! TABLE 3 MILLER J.PHYS.CHEM.A 107 (2003) 7783-7799
-PLOG / +1.0000e+01 +5.50E+38 -6.1800e+00 +1.3200e+05 / !! TABLE 3 MILLER J.PHYS.CHEM.A 107 (2003) 7783-7799
-
-A1-(+M)=O-C6H4+H(+M) 4.300e+12 0.620 77301.63 !! ref. Wang et al. 2000
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 1.000e+84 -18.870 90100.38 /
- TROE/ 0.902 696 358 3856 /
-O-C6H4=C4H2+C2H2 1.17E+63 -1.43E+01 1.05E+05 !!
-PLOG/ 3.95E-02 3.96E+57 -1.30E+01 9.66E+04 / !! LYNCH ET AL., PROCI 35 (2015), 145-152
-PLOG/ 7.89E-02 1.42E+60 -1.36E+01 1.00E+05 / !!
-PLOG/ 1.58E-01 1.17E+63 -1.43E+01 1.05E+05 / !!
-PLOG/ 1.50E+00 1.70E+17 -0.005 9.44E+04 / !!
-N-C4H3+C2H2=O-C6H4+H 6.90E+46 -10.010 30100 !! MADDEN ET AL., JPCA, 101(1997), 6790-6797
-PLOG / 0.5 1.66E+28 -4.76 1.93E+04/ !!
-PLOG / 1 4.31E+32 -5.97 23665.17/ !!
-PLOG / 10 8.74E+18 -2.10 1.82E+04/ !!
-
-O-C6H4=C6H3+H 6.113e+10 1.082 1.089e+05 !! A*0.0001, reverse rate coefficient would be faster than the collision limit, G. Ghigo et al. Phys.Chem.Chem.Phys.,16 (2014) 16, 23944-23951.
-O-C6H4=>L-C6H4 1.281e+51 -9.124 1.351e+05 !! G. Ghigo et al. Phys.Chem.Chem.Phys.,16 (2014) 16, 23944-23951.
-C6H3=C6H2+H 2.300e+10 0.00 36044.00 !! C. Xu, et al. Proc. Combust. Inst. 31 (2007), 231-239.
-
-L-C6H4+H=O-C6H4+H +1.4000e+54 -1.1700e+01 +3.4500e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-L-C6H4+H=A1- +1.7000e+78 -1.9720e+01 +3.1400e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C6H3+H=L-C6H4 +3.4000e+43 -9.0100e+00 +1.2120e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-L-C6H4+H=C6H3+H2 +6.6500e+06 +2.5300e+00 +9.2400e+03 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-L-C6H4+OH=C6H3+H2O +3.1000e+06 +2.0000e+00 +4.3000e+02 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C6H3+H=C6H2+H2 +3.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C6H3+OH=C6H2+H2O +4.0000e+12 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C6H3+H=C4H2+C2H2 +2.8000e+23 -2.5500e+00 +1.0780e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C4H4+C2H=L-C6H4+H +1.2000e+13 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-N-C4H3+C2H2=L-C6H4+H +2.5000e+14 -5.6000e-01 +1.0600e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-!!N-C4H3+C2H2=O-C6H4+H +6.9000e+46 -1.0010e+01 +3.0100e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-!!I-C4H3+CH3=C5H6 +1.0000e+12 +0.0000e+00 +0.0000e+00 !! ref. ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005)
-
-
-!! H-abstraction from benzene
-A1+H=A1-+H2 1.170e+17 -0.700 20011.26 !! Baulch 2005, A*0.9
-A1+OH=A1-+H2O 1.389e+05 2.490 2364.70 !! Luna Pratali Maffai (pers. communication, 2021)
-A1+HO2=A1-+H2O2 5.500e+12 0.000 28900.00 !! ESTIMATED
-A1+CH3=A1-+CH4 3.800e+01 3.500 12950.00 !! Luna Pratali Maffai (pers. communication, 2021)
-A1+O2=A1-+HO2 1.040e+11 1.180 60525.20 !! Luna Pratali Maffai (pers. communication, 2021)
-
-A1OH+H=A1+OH 2.290e+08 1.510 6102.00 !! ref. Pratali Maffei et al. Phys. Chem. Chem. Phys., 2020,22, 20368-20387
-
-C6H4OH+H=A1OH 1.00e+14 0.000 0.000e+00 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+H=C6H4OH+H2 3.40e+14 0.000 1.600e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+O=C6H4OH+OH 2.00e+13 0.000 1.470e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+OH=C6H4OH+H2O 1.40e+13 0.000 4.600e+03 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+HO2=C6H4OH+H2O2 4.00e+11 0.000 2.890e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+CH3=C6H4OH+CH4 2.00e+12 0.000 1.500e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+O=OC6H4OH+H 1.60e+13 0.000 3.400e+03 !! DA COSTA ET AL. INT J CHEM KINET 35
-
-C6H4OH+O2=OC6H4OH+O 2.10e+13 0.000 6.100e+03 !! DA COSTA ET AL. INT J CHEM KINET 35
-OC6H4OH=C5H4OH+CO 7.40e+11 0.000 4.380e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-
-A1+O=A1O+H 4.76E+07 1.91 6209 !! ref. Cavalotti et al, J. Phys. Chem. Lett. 2020, 11, 22, 9621-9628
-!! PLOG /0.1 2.88E+08 1.68 6522 /
-!! PLOG /1 4.76E+07 1.91 6209 /
-!! PLOG /10 3.39E+08 1.66 6704 /
-!! PLOG /100 2.56E+09 1.41 7478 /
-PLOG /0.1 4.320E+08 1.68 6522 / !! A*1.5
-PLOG /1 7.140E+07 1.91 6209 / !! A*1.5
-PLOG /10 5.085E+08 1.66 6704 / !! A*1.5
-PLOG /100 3.840E+09 1.41 7478 / !! A*1.5
-A1+O=A1OH 2.48E+14 -0.78 3522 !! ref. Cavalotti et al, J. Phys. Chem. Lett. 2020, 11, 22, 9621-9628
-PLOG / 1 2.480E+14 -0.78 3522 /
-PLOG / 1 1.030E+48 -10.40 21217 /
-PLOG / 10 3.020E+17 -1.58 5066 /
-PLOG / 10 2.160E+36 -6.88 16364 /
-PLOG / 100 1.680E+17 -1.35 5515 /
-PLOG / 100 6.000E+38 -7.60 18628 /
-A1+O=C5H6+CO 1.45E+32 -5.44 24217 !! ref. Cavalotti et al, J. Phys. Chem. Lett. 2020, 11, 22, 9621-9628
-PLOG / 0.1 6.29E+18 -1.77 11232 /
-PLOG / 1 1.45E+32 -5.44 24217 /
-PLOG / 10 8.16E+34 -6.05 33005 /
-PLOG / 100 2.89E+49 -9.85 55232 /
-
-A1+O=A1-+OH 2.000e+13 0.000 14700.00 !! ref. EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161
-A1-+O=A1O 1.000e+14 0.000 0.00
-
-A1-+OH=A1O+H 1.000e+13 0.000 0.00
-A1-+HO2=A1O+OH 3.000e+13 0.000 0.00
-
-A1O+O=>A1-+O2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.431583301E+26 -3.7011 2.041467E+04 /
-PLOG / 0.01 6.734560012E+13 -0.29077 1.024390E+04 / !! between 500-2500K
-PLOG / 0.0394737 6.070920100E+26 -3.8864 2.093731E+04 /
-PLOG / 0.0394737 2.066437380E+14 -0.41470 1.064075E+04 / !! between 500-2500K
-PLOG / 0.1 8.705606683E+27 -4.2298 2.189316E+04 /
-PLOG / 0.1 1.432607065E+15 -0.63068 1.132475E+04 / !! between 500-2500K
-PLOG / 1 9.755868031E+21 -2.479 1.661909E+04 /
-PLOG / 1 8.190111434E+04 2.0574 6.705661E+03 / !! between 500-2500K
-PLOG / 10 3.673505864E+36 -6.5938 2.789455E+04 /
-PLOG / 10 4.179365687E+12 0.15425 1.313331E+04 / !! between 500-2500K
-PLOG / 100 3.149579617E+43 -8.3238 3.802339E+04 /
-PLOG / 100 1.385092375E+13 2.31E-02 1.556229E+04 / !! between 500-2500K
-
-A1O+O=OC6H4O+H 1.0 1.0 1.0 !! ortho-Benzoquinone, o-benzoquinone !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 2.018139811E+11 0.21056 3.556520E+03 /
-PLOG / 0.01 1.885110722E+09 0.85975 -3.045011E+02 / !! between 500-2000K
-PLOG / 0.0394737 4.046878591E+09 0.75016 1.919531E+02 /
-PLOG / 0.0394737 5.233240320E+08 0.94318 1.597702E+02 / !! between 500-2000K
-PLOG / 0.1 1.271996571E+15 -0.86940 2.626702E+03 /
-PLOG / 0.1 8.408715143E+12 -3.7467E-02 7.635082E+03 / !! between 500-2000K
-PLOG / 1 1.162273167E+43 -9.1143 1.985249E+04 /
-PLOG / 1 9.876310846E+11 0.18946 3.460935E+03 / !! between 500-2250K
-PLOG / 10 9.575203808E+37 -7.1342 2.347896E+04 /
-PLOG / 10 5.552413781E+07 1.4067 3.324016E+03 / !! between 500-2500K
-PLOG / 100 3.480797359E+34 -5.8395 2.856822E+04 /
-PLOG / 100 1.053874633E+06 1.7921 4.050145E+03 / !! between 500-2500K
-DUPLICATE
-
-A1O+O=OC6H4O+H 1.0 1.0 1.0 !! para-Benzoquinone !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 6.529205012E+11 0.17091 -2.767794E+02 /
-PLOG / 0.01 1.957376411E+09 0.89955 -7.871163E+02 / !! between 500-2000K
-PLOG / 0.0394737 6.323247798E+11 0.17978 -3.476038E+02 /
-PLOG / 0.0394737 2.131837829E+09 0.8877 -5.250423E+02 / !! between 500-2000K
-PLOG / 0.1 2.396812022E+13 -0.27844 8.702813E+02 /
-PLOG / 0.1 4.872694753E+07 1.3538 -2.139238E+03 / !! between 500-2000K
-PLOG / 1 8.852546917E+11 0.11564 -3.242143E+02 /
-PLOG / 1 4.233564954E+09 0.82239 -4.721228E+02 / !! between 500-2250K
-PLOG / 10 6.503912021E+11 0.17083 -2.768589E+02 /
-PLOG / 10 1.957195747E+09 0.89958 -7.865997E+02 / !! between 500-2500K
-PLOG / 100 5.245043716E+12 -0.20209 -1.852562E+02 /
-PLOG / 100 1.987306451E+10 0.67279 -3.485577E+02 / !! between 500-2500K
-DUPLICATE
-
-A1O+O=C5H4O+HCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.875716183E+17 -1.3246 3.006459E+03 /
-PLOG / 0.01 3.215281173E+11 0.25912 -1.301328E+03 / !! between 500-2500K
-PLOG / 0.0394737 7.467454542E+70 -16.717 4.606963E+04 /
-PLOG / 0.0394737 4.894916453E+14 -0.53251 8.609215E+02 / !! between 500-2500K
-PLOG / 0.1 1.742747315E+18 -1.6831 2.127116E+03 /
-PLOG / 0.1 1.333181521E+15 -0.64811 3.405094E+03 / !! between 500-2500K
-PLOG / 1 1.409180938E+22 -2.7071 6.019078E+03 /
-PLOG / 1 1.240560997E+09 0.9799 -1.746981E+03 / !! between 500-2500K
-PLOG / 10 5.221196039E+42 -8.6761 2.147584E+04 /
-PLOG / 10 1.566419033E+16 -0.92048 3.185905E+03 / !! between 500-2500K
-PLOG / 100 5.781255130E+34 -6.093 1.932051E+04 /
-PLOG / 100 5.757467674E+13 -0.22422 4.435665E+03 / !! between 500-2500K
-
-A1O+O=C6H5OO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 4.938697416E+63 -17.508 1.125519E+04 /
-PLOG / 0.01 2.028497894E+34 -7.501 1.311026E+04 / !! between 500-900K
-PLOG / 0.0394737 4.558760555E+82 -22.935 2.069685E+04 /
-PLOG / 0.0394737 4.263675658E+42 -10.722 4.233565E+03 / !! between 500-900K
-PLOG / 0.1 4.707928982E+76 -20.436 1.941132E+04 /
-PLOG / 0.1 9.074161697E+36 -8.8236 2.607227E+03 / !! between 500-1000K
-PLOG / 1 8.370775656E+63 -16.109 1.890339E+04 /
-PLOG / 1 1.186361730E+48 -12.074 7.192529E+03 / !! between 500-1125K
-PLOG / 10 9.635425216E+59 -14.321 2.261849E+04 /
-PLOG / 10 1.361003812E+41 -9.3125 7.807970E+03 / !! between 500-1375K
-PLOG / 100 4.269697799E+53 -11.993 2.475674E+04 /
-PLOG / 100 1.138184604E+31 -5.9369 5.526249E+03 / !! between 500-1650K
-
-A1O+O=C5H4OHCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977,
-PLOG / 0.01 9.142211888E+24 -7.9524 -2.522174E+04 / !! k exceeds the collision limit by up to a factor of 5 for T <= 500 K and p <= 0.01 atm
-PLOG / 0.01 7.604759352E+13 -4.5354 -2.915047E+04 / !! between 500-1000K
-PLOG / 0.0394737 4.239587095E-46 6.7735 -9.672575E+04 /
-PLOG / 0.0394737 6.494878810E+173 -50.683 6.540524E+04 / !! between 500-1250K
-!! !!PLOG / 0.1 5.383372290E-69 20.882 -5.854338E+04 / !! neg. E !! between 500-1250K
-PLOG / 1 5.767645091E+169 -51.817 3.955355E+04 /
-PLOG / 1 2.559409823E+80 -21.554 2.841321E+04 / !! between 500-1375K
-PLOG / 10 1.830730791E+51 -12.453 1.238055E+04 /
-PLOG / 10 6.443690613E+39 -9.6039 5.094228E+03 / !! between 500-1650K
-PLOG / 100 3.257978151E+44 -9.8067 1.293002E+04 / !! between 500-1800K
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!! minor bimolecular channels !!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-A1O+O=C5H5+CO2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 0.01 -6.732753370E-02 3.0594 -1.656444E+04 / !! neg. A
-!! PLOG / 0.01 4.024114899E-12 6.2457 -2.035108E+04 / !! neg. A !! between 500-2500K
-PLOG / 0.0394737 2.974937535E-05 4.394 -1.202484E+04 / !! between 500-2500K
-PLOG / 0.1 3.664111324E+14 -0.93235 1.876011E+03 / !! between 500-2500K
-PLOG / 1 3.077313928E+53 -12.957 1.778300E+04 /
-PLOG / 1 6.082362168E+17 -1.7809 5.628193E+03 / !! between 500-2500K
-PLOG / 10 3.691572286E+42 -9.0942 2.256682E+04 /
-PLOG / 10 8.239492988E+12 -0.45194 1.566979E+03 / !! between 500-2500K
-PLOG / 100 4.376229469E+26 -4.3004 1.417163E+04 /
-PLOG / 100 2.029401215E+11 -0.026891 1.594542E+03 / !! between 500-2500K
-
-A1O+O=CC5H5O+CO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 5.265759881E+11 3.83E-02 6.173087E+03 /
-PLOG / 0.01 5.908201857E+06 1.3749 -8.651344E+02 / !! between 500-2500K
-PLOG / 0.0394737 1.394547136E+14 -0.61920 9.799160E+03 /
-PLOG / 0.0394737 4.552738415E+07 1.1511 -1.337575E+02 / !! between 500-2500K
-PLOG / 0.1 2.944164396E+11 0.19266 7.378533E+03 /
-PLOG / 0.1 1.969962685E+10 0.34213 1.028523E+03 / !! between 500-2500K
-PLOG / 1 5.799321552E+08 0.90961 1.499970E+03 /
-PLOG / 1 1.354981671E-20 8.3127 -1.648296E+04 / !! between 500-2500K
-PLOG / 10 1.985560030E+24 -3.568 1.410784E+04 /
-PLOG / 10 2.360679178E+06 1.5671 5.341835E+02 / !! between 500-2500K
-PLOG / 100 4.335941347E+20 -2.3382 1.420899E+04 /
-PLOG / 100 2.149904251E+06 1.5243 1.319094E+03 / !! between 500-2500K
-
-A1O+O=C2H3CHO+HC3O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.784179643E-04 4.3852 1.345723E+04 /
-PLOG / 0.01 4.108003319E-13 6.4345 2.821847E+03 / !! between 500-2500K
-PLOG / 0.0394737 5.516280936E-04 4.2523 1.402021E+04 /
-PLOG / 0.0394737 1.258627419E-12 6.3172 3.250886E+03 / !! between 500-2500K
-PLOG / 0.1 2.108231037E-03 4.0941 1.471394E+04 /
-PLOG / 0.1 5.162721052E-12 6.1712 3.836718E+03 / !! between 500-2500K
-PLOG / 1 4.902022579E+01 2.9136 2.026960E+04 /
-PLOG / 1 1.595867301E-08 5.3188 7.213991E+03 / !! between 500-2500K
-PLOG / 10 1.300782404E-03 4.0954 1.264346E+04 /
-PLOG / 10 1.896974339E+20 -2.0266 4.566622E+04 / !! between 500-2500K
-PLOG / 100 2.547365541E+09 0.74958 2.444474E+04 /
-PLOG / 100 1.547690175E-18 8.2792 7.663301E+03 / !! between 500-2500K
-
-
-A1O+O=CH2CO+H3C4O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 3.568539950E+18 -1.4767 2.055775E+04 /
-PLOG / 0.01 1.672288268E+04 2.105 5.645680E+03 / !! between 500-2500K
-PLOG / 0.0394737 5.967941493E+18 -1.5373 2.079820E+04 /
-PLOG / 0.0394737 4.902022579E+04 1.9846 6.043720E+03 / !! between 500-2500K
-PLOG / 0.1 1.124213237E+19 -1.612 2.110225E+04 /
-PLOG / 0.1 2.289497474E+05 1.8111 6.624782E+03 / !! between 500-2500K
-PLOG / 1 1.878907917E+19 -1.6691 2.144206E+04 /
-PLOG / 1 2.619631231E+08 0.98143 9.398538E+03 / !! between 500-2500K
-PLOG / 10 1.486264340E+25 -3.2764 2.693870E+04 /
-PLOG / 10 2.023439295E+04 2.2642 1.013778E+04 / !! between 500-2500K
-PLOG / 100 1.210450293E+34 -5.5488 3.992118E+04 /
-PLOG / 100 1.186361730E+03 2.6211 1.284656E+04 / !! between 500-2500K
-
-A1O+O=CC4H4O+HCCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.195033612E+13 -0.34012 6.976916E+03 /
-PLOG / 0.01 9.915454761E+06 1.2798 -4.149704E+02 / !! between 500-2500K
-PLOG / 0.0394737 6.082362168E+15 -1.1285 9.840296E+03 /
-PLOG / 0.0394737 2.493166275E+07 1.2144 1.731739E+02 / !! between 500-2500K
-PLOG / 0.1 5.645154748E+13 -0.53693 8.694467E+03 /
-PLOG / 0.1 2.793189327E+08 0.91257 8.254299E+02 / !! between 500-2500K
-PLOG / 1 1.662110850E+10 0.49051 2.983606E+03 /
-PLOG / 1 2.920738269E-04 3.9246 -6.487465E+03 / !! between 500-2500K
-PLOG / 10 3.346021849E+24 -3.6173 1.458120E+04 /
-PLOG / 10 5.064620379E+06 1.4576 1.217011E+03 / !! between 500-2500K
-PLOG / 100 4.167321406E+22 -2.9107 1.594363E+04 /
-PLOG / 100 1.806642228E+08 1.0079 3.749082E+03 / !! between 500-2500K
-
-A1-+O2=>A1O+O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 0.01 3.800151484E+21 -2.5114 1.209400E+04 /
-!! PLOG / 0.01 2.629627984E+09 0.83446 1.933541E+03 / !! between 500-2500K
-!! PLOG / 0.0394737 1.445313782E+22 -2.6824 1.258245E+04 /
-!! PLOG / 0.0394737 7.768561580E+09 0.71584 2.323055E+03 / !! between 500-2500K
-!! PLOG / 0.1 1.623087378E+23 -2.9938 1.346299E+04 /
-!! PLOG / 0.1 5.059561781E+10 0.50764 2.996324E+03 / !! between 500-2500K
-!! PLOG / 1 1.294760263E+18 -1.5026 8.775148E+03 /
-!! PLOG / 1 2.505210556E+05 1.8705 1.088994E+03 / !! between 500-2500K
-!! PLOG / 10 8.009447211E+31 -5.3836 1.952638E+04 /
-!! PLOG / 10 1.077963196E+08 1.3339 4.746465E+03 / !! between 500-2500K
-!! PLOG / 100 1.017741788E+39 -7.1645 2.974067E+04 /
-!! PLOG / 100 4.992354690E+08 1.1622 7.255524E+03 / !! between 500-2500K
-
-PLOG / 0.01 7.60030296800E+21 -2.5114 1.209400E+04 / !! A*2
-PLOG / 0.01 5.25925596800E+09 0.83446 1.933541E+03 / !! A*2 !! between 500-2500K
-PLOG / 0.0394737 2.89062756400E+22 -2.6824 1.258245E+04 / !! A*2
-PLOG / 0.0394737 1.55371231600E+10 0.71584 2.323055E+03 / !! A*2 !! between 500-2500K
-PLOG / 0.1 3.24617475600E+23 -2.9938 1.346299E+04 / !! A*2
-PLOG / 0.1 1.01191235620E+11 0.50764 2.996324E+03 / !! A*2 !! between 500-2500K
-PLOG / 1 2.58952052600E+18 -1.5026 8.775148E+03 / !! A*2
-PLOG / 1 5.01042111200E+05 1.8705 1.088994E+03 / !! A*2 !! between 500-2500K
-PLOG / 10 1.60188944220E+32 -5.3836 1.952638E+04 / !! A*2
-PLOG / 10 2.15592639200E+08 1.3339 4.746465E+03 / !! A*2 !! between 500-2500K
-PLOG / 100 2.03548357600E+39 -7.1645 2.974067E+04 / !! A*2
-PLOG / 100 9.98470938000E+08 1.1622 7.255524E+03 / !! A*2 !! between 500-2500K
-
-A1-+O2=C5H4O+HCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 3.818759898E+33 -6.1968 1.432663E+04 / !! A*0.8
-PLOG / 0.01 5.010421112E+17 -1.6239 1.715524E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 0.0394737 1.642839999E+35 -6.6723 1.562548E+04 / !! A*0.8
-PLOG / 0.0394737 1.059896774E+18 -1.7091 1.952599E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 0.1 2.271214254E+41 -8.4526 2.043653E+04 / !! A*0.8
-PLOG / 0.1 8.360176688E+18 -1.947 2.619349E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 1 2.018621582E+36 -7.1422 1.315120E+04 / !! A*0.8
-PLOG / 1 4.745446919E+20 -2.4057 4.885173E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 10 8.671882696E+42 -8.713 2.097705E+04 / !! A*0.8
-PLOG / 10 4.914066860E+17 -1.5345 5.665950E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 100 1.560938885E+48 -9.8727 3.196834E+04 / !! A*0.8
-PLOG / 100 1.618751436E+18 -1.6355 1.029338E+04 / !! A*0.8 !! between 500-2500K
-
-!! PLOG / 0.01 4.773449873E+33 -6.1968 1.432663E+04 /
-!! PLOG / 0.01 6.263026390E+17 -1.6239 1.715524E+03 / !! between 500-2500K
-!! PLOG / 0.0394737 2.053549999E+35 -6.6723 1.562548E+04 /
-!! PLOG / 0.0394737 1.324870967E+18 -1.7091 1.952599E+03 / !! between 500-2500K
-!! PLOG / 0.1 2.839017818E+41 -8.4526 2.043653E+04 /
-!! PLOG / 0.1 1.045022086E+19 -1.947 2.619349E+03 / !! between 500-2500K
-!! PLOG / 1 2.523276978E+36 -7.1422 1.315120E+04 /
-!! PLOG / 1 5.931808649E+20 -2.4057 4.885173E+03 / !! between 500-2500K
-!! PLOG / 10 1.083985337E+43 -8.713 2.097705E+04 /
-!! PLOG / 10 6.142583575E+17 -1.5345 5.665950E+03 / !! between 500-2500K
-!! PLOG / 100 1.951173606E+48 -9.8727 3.196834E+04 /
-!! PLOG / 100 2.023439295E+18 -1.6355 1.029338E+04 / !! between 500-2500K
-
-A1-+O2=C6H5OO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 1 1.090007478E+62 -15.738 1.638758E+04 /
-PLOG / 1 2.637697653E+49 -13.531 2.356838E+03 / !! between 500-1125K
-PLOG / 10 8.430997064E+60 -14.671 2.171232E+04 /
-PLOG / 10 1.704265835E+44 -10.291 8.801379E+03 / !! between 500-1375K
-PLOG / 100 1.276693841E+56 -12.702 2.531514E+04 /
-PLOG / 100 5.979985775E+35 -7.2969 7.758488E+03 / !! between 500-1650K
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!! minor bimolecular channels !!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-A1-+O2=C5H5+CO2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.426645146E+18 -2.1225 3.097473E+03 /
-PLOG / 0.01 4.369785778E-62 19.324 -4.834698E+04 / !! between 500-2500K
-!! PLOG / 0.0394737 -1.017741788E+06 2.1385 1.464976E+04 / !! neg. A
-!! PLOG / 0.0394737 1.403158797E-22 9.4348 -2.071673E+04 / !! neg. A !! between 500-2500K
-PLOG / 0.1 1.027015885E+13 -0.69528 -8.419834E+02 / !! between 500-2500K
-PLOG / 1 1.613933724E+21 -2.9608 5.667142E+03 / !! between 500-2500K
-PLOG / 10 3.847786617E+27 -4.6758 1.208704E+04 /
-PLOG / 10 1.385092375E+13 -4.3578 -1.879648E+04 / !! between 500-2500K
-PLOG / 100 2.553387682E+34 -6.4208 2.196470E+04 /
-PLOG / 100 1.505535190E+01 2.121 -4.654855E+03 / !! between 500-2500K
-
-A1-+O2=CC5H5O+CO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 5.251848735E+23 -3.6151 1.175697E+04 /
-PLOG / 0.01 2.815170141E+10 0.18348 4.758190E+02 / !! between 500-2500K
-PLOG / 0.0394737 1.688186719E+25 -4.0546 1.301567E+04 /
-PLOG / 0.0394737 6.202804983E+10 9.55E-02 7.505913E+02 / !! between 500-2500K
-PLOG / 0.1 2.561457351E+30 -5.5553 1.731322E+04 /
-PLOG / 0.1 4.004783827E+11 -0.11527 1.395403E+03 / !! between 500-2500K
-PLOG / 1 1.156251026E+35 -7.2325 1.474991E+04 /
-PLOG / 1 2.879908154E+14 -0.87416 4.240321E+03 / !! between 500-2500K
-PLOG / 10 2.095704984E+35 -6.8074 1.945484E+04 /
-PLOG / 10 2.685874779E+10 0.28464 4.357964E+03 / !! between 500-2500K
-PLOG / 100 5.486170232E+38 -7.4643 2.853245E+04 /
-PLOG / 100 1.487468768E+09 0.63555 6.691552E+03 / !! between 500-2500K
-
-A1-+O2=OC6H4O+H 1.0 1.0 1.0 !! ortho-Benzoquinone, o-benzoquinone !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.206415458E+28 -5.1209 1.385785E+04 /
-PLOG / 0.01 4.261146359E+11 -0.35358 8.300203E+02 / !! between 500-2500K
-PLOG / 0.0394737 2.065594281E+17 -1.9796 5.470607E+03 /
-PLOG / 0.0394737 2.589942077E+10 -0.093636 -9.314081E+01 / !! between 500-2500K
-PLOG / 0.1 2.696293082E+59 -14.107 3.783262E+04 /
-PLOG / 0.1 3.887532746E+13 -0.87793 2.295433E+03 / !! between 500-2500K
-PLOG / 1 3.137414893E+24 -3.9632 9.988145E+03 /
-PLOG / 1 3.083336069E+31 -5.4525 3.329183E+04 / !! between 500-2500K
-PLOG / 10 4.769535482E+48 -10.702 3.046203E+04 /
-PLOG / 10 9.394539586E+15 -1.3941 1.035240E+04 / !! between 500-2500K
-PLOG / 100 5.028487535E+47 -9.9569 4.101614E+04 /
-PLOG / 100 2.264686254E+11 -0.12784 1.302660E+04 / !! between 500-2500K
-
-A1-+O2=C2H3CHO+HC3O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.113192719E-02 3.5835 1.050144E+04 /
-PLOG / 0.01 5.026138900E-10 5.2771 1.179572E+03 / !! between 500-2500K
-PLOG / 0.0394737 1.565756598E-02 3.5433 1.068963E+04 /
-PLOG / 0.0394737 1.011719648E-09 5.2041 1.465393E+03 / !! between 500-2500K
-PLOG / 0.1 2.997881892E-02 3.4661 1.105270E+04 /
-PLOG / 0.1 3.269721326E-09 5.0833 1.965575E+03 / !! between 500-2500K
-PLOG / 1 2.860516861E+02 2.3609 1.642235E+04 /
-PLOG / 1 7.467454542E-06 4.3347 5.813401E+03 / !! between 500-2500K
-PLOG / 10 5.076664661E+41 -9.5115 3.355414E+04 /
-PLOG / 10 1.090007478E+00 3.0644 1.236923E+04 / !! between 500-2500K
-PLOG / 100 2.426922726E+10 0.32015 2.403736E+04 / !! between 500-2500K
-
-A1-+O2=CH2CO+H3C4O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 4.274816618E+20 -2.3297 1.846938E+04 /
-PLOG / 0.01 3.314405610E+07 0.92629 4.636970E+03 / !! between 500-2500K
-PLOG / 0.0394737 6.263026390E+20 -2.3746 1.865121E+04 /
-PLOG / 0.0394737 8.069668618E+07 0.82742 4.975392E+03 / !! between 500-2500K
-PLOG / 0.1 1.219844832E+21 -2.4536 1.897453E+04 /
-PLOG / 0.1 3.860011563E+08 0.65314 5.583679E+03 / !! between 500-2500K
-PLOG / 1 1.782553665E+22 -2.772 2.039082E+04 /
-PLOG / 1 7.973916580E+12 -0.45774 9.770346E+03 / !! between 500-2500K
-PLOG / 10 7.949225803E+30 -5.1669 2.748121E+04 /
-PLOG / 10 7.527675950E+08 0.86123 1.211943E+04 / !! between 500-2500K
-PLOG / 100 3.318199559E+41 -7.8296 4.370285E+04 /
-PLOG / 100 3.492841641E+09 0.64287 1.749922E+04 / !! between 500-2500K
-
-A1-+O2=CC4H4O+HCCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 5.079916617E+23 -3.5976 1.191356E+04 /
-PLOG / 0.01 3.274117488E+10 0.13671 7.333423E+02 / !! between 500-2500K
-PLOG / 0.0394737 6.666509821E+24 -3.9242 1.285013E+04 /
-PLOG / 0.0394737 7.648118765E+10 4.30E-02 1.030968E+03 / !! between 500-2500K
-PLOG / 0.1 1.090609692E+28 -4.8602 1.553526E+04 /
-PLOG / 0.1 5.133935219E+11 -0.17158 1.697698E+03 / !! between 500-2500K
-PLOG / 1 2.848472579E+21 -3.0072 8.379891E+03 /
-PLOG / 1 8.798949864E+11 -0.22438 3.306330E+03 / !! between 500-2500K
-PLOG / 10 1.632000146E+35 -6.7766 1.978711E+04 /
-PLOG / 10 3.480797359E+10 0.23198 4.741696E+03 / !! between 500-2500K
-PLOG / 100 2.487144134E+41 -8.2251 3.083165E+04 /
-PLOG / 100 1.288738123E+11 0.10989 8.709371E+03 / !! between 500-2500K
-
-C6H5OO=C5H4O+HCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 1 2.15E+49 -11.186 3.927136E+04 /
-PLOG / 1 7.83E+35 -8.396 2.644388E+04 / !! between 500-1125K
-PLOG / 10 1.26E+82 -20.429 6.329283E+04 /
-PLOG / 10 7.90E+32 -6.0141 3.509423E+04 / !! between 500-1375K
-PLOG / 100 1.45E+50 -10.509 5.322957E+04 /
-PLOG / 100 3.30E+28 -4.8369 3.586726E+04 / !! between 500-1650K
-
-C6H5OO=C5H4OHCO 1.78E+94 -25.01 5.728945E+04
-!!PLOG / 1 -1.72E+85 -22.105 6.253967E+04 / !! negative A
-!!PLOG / 1 3.35E+55 -14.057 3.572219E+04 / !! negative A !! between 500-1000K
-!!PLOG / 10 1.78E+94 -25.01 5.728945E+04 / !! negative A !! between 600-1375K
-!!PLOG / 100 -3.75E+38 -8.4959 2.542245E+04 / !! negative A
-!!PLOG / 100 2.56E+26 -4.6926 2.105257E+04 / !! negative A !! between 500-1650K
-
-!! not relevant
-!! C6H5OO=OXEPINOXY-2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 1 0.173E+152 -43.709 7.458816E+04 / !! between 500-1125K
-!! PLOG / 10 5.38E+60 -17.848 2.273772E+04 /
-!! PLOG / 10 1.16E+88 -23.264 5.690790E+04 / !! between 500-1250K
-!! !! PLOG / 100 8.17E+08 -7.6799 -3.369523E+04 /
-!! !! PLOG / 100 3.21E+40 -8.7161 3.475641E+04 / !! between 500-1500K
-
-C5H4OHCO=>C5H4O+HCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 1 1.30E+84 -20.729 7.565331E+04 /
-PLOG / 1 1.45E+41 -8.4829 4.840858E+04 / !! between 500-1375K
-PLOG / 10 8.12E+70 -16.496 7.258107E+04 /
-PLOG / 10 7.02E+34 -6.4199 4.667573E+04 / !! between 500-1650K
-PLOG / 100 6.81E+55 -11.859 6.710629E+04 /
-PLOG / 100 3.19E+30 -5.0181 4.539596E+04 / !! between 500-180K
-
-C5H4OHCO=C5H5+CO2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 1 2.65E+66 -16.093 6.223960E+04 /
-PLOG / 1 8.23E+49 -11.775 4.958302E+04 / !! between 500-1375K
-PLOG / 10 9.86E+59 -13.873 6.330276E+04 /
-PLOG / 10 1.2043E+110 -30.867 7.156759E+04 / !! between 500-1650K
-PLOG / 100 7.769E+104 -26.56 9.806116E+04 /
-PLOG / 100 4.70E+31 -5.4605 5.223794E+04 / !! between 500-1800K
-
-!! not relevant
-!! C5H4OHCO=>OXEPINOXY-2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 1 1.43E+62 -15.222 4.663996E+04 /
-!! PLOG / 1 2.60E+42 -16.57 -5.662969E+03 / !! between 500-1125K
-!! PLOG / 10 2.767E+139 -37.781 9.099263E+04 /
-!! PLOG / 10 5.07E+39 -8.2166 3.867917E+04 / !! between 500-1250K
-!! PLOG / 100 1.71E+41 -8.3187 4.269732E+04 / !! between 500-1500K
-!!
-!! OXEPINOXY-2=>C5H4OHCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 1 1.00E+63 -15.17 4.675124E+04 /
-!! PLOG / 1 6.78E+42 -16.387 -5.794324E+03 / !! between 500-1125K
-!! PLOG / 10 2.75E+62 -14.556 5.067202E+04 /
-!! PLOG / 10 6.15E+43 -9.7741 3.656477E+04 / !! between 500-1250K
-
-CC5H5O=>C4H4+H+CO +2.57000e+20 -2.06000e+00 +2.20401e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325 3346
-PLOG / +1.0000e-03 +3.00000e+15 -2.31000e+00 +1.46679e+04 /
-PLOG / +1.0000e-02 +1.50000e+22 -3.96000e+00 +1.82830e+04 /
-PLOG / +1.0000e-01 +1.95000e+23 -3.99000e+00 +1.91433e+04 /
-PLOG / +1.00000e+00 +1.15000e+25 -4.24000e+00 +2.03112e+04 /
-PLOG / +1.00000e+01 +1.76000e+28 -4.89000e+00 +2.27652e+04 /
-PLOG / +1.00000e+02 +1.41000e+27 -4.28000e+00 +2.37706e+04 /
-PLOG / +1.00000e+03 +2.57000e+20 -2.06000e+00 +2.20401e+04 /
-
-CC4H4O+OH=C2H3CHO+HCO 2.7000e+12 +0.0 -1.04E+3
-CC4H4O(+M)=C2H2+CH2CO(+M) 9.00E+14 0.0 8.23E+04
-LOW/ 6.5940E+085 -19.340 1.0252E+05/
-TROE/ 1.5622E-01 6.4721E+02 6.4721E+02 4.6875E+03/
-
-C4D13KET=C5H6+CO 7.990E+65 -15.948 70413.0 !! SIRJEAN JPCA 116 (2012) 6675-6684 [SEE SIRJEAN JPCA 117 (2013) 1371-1392 FOR P TABLES]
-PLOG / 1.00E+00 7.990E+65 -15.948 70413.0 /
-PLOG / 1.00E+01 1.830E+62 -14.493 73465.0 /
-PLOG / 1.00E+02 2.150E+11 0.231 42201.0 / !HPL
-
-C2H3+H3C4O=C4D13KET 1.000E+13 0.000 0.0 !! ESTIMATE
-HCCO+N-C4H5=C4D13KET 1.000E+13 0.000 0.0 !! ESTIMATE
-C2H2+HCCO=H3C4O 1.000E+13 0.000 0.0 !! ESTIMATE
-
-C4D13KET+H=CVCCJCVC+CO 1.000E+13 0.000 0.0 !! ESTIMATE
-
-H3C4O+O2=C2H3CO+CO+O 2.453E+12 0.000 1041.2 !! FIT TO ARAMCO2.0 C2H3+O2=CH2CHO+O AT 1ATM GOLDSMITH JPCA 119 (2015) 7766-7779
-H3C4O+O2=OVCCVCVO+H+CO 2.131E+11 0.000 -1537.1 !! FIT TO ARAMCO2.0 C2H3+O2=>CH2O+H+CO AT 1ATM GOLDSMITH JPCA 119 (2015) 7766-7779
-H3C4O+O2=OVCCVCVO+HCO 1.825E+11 0.000 -1537.1 !! FIT TO ARAMCO2.0 C2H3+O2=CH2O+HCO AT 1ATM GOLDSMITH JPCA 119 (2015) 7766-7779
-
-OVCCVCVO+O2=HCCO+CO+HO2 1.000E+13 0.000 40700.0 !! DH298K=KCAL/MOL, A=DEG*1E13
-OVCCVCVO+H=HCCO+CO+H2 1.340E+13 0.000 3300.0 !! AS C2H3HO+H=C2H3CO+H2 ARAMCO2.0
-OVCCVCVO+O=HCCO+CO+OH 5.940E+12 0.000 1868.0 !! AS C2H3HO+O=C2H3CO+OH ARAMCO2.0
-OVCCVCVO+OH=HCCO+CO+H2O 9.240E+06 1.500 -962.0 !! AS C2H3HO+OH=C2H3CO+H2O ARAMCO2.0
-OVCCVCVO+HO2=HCCO+CO+H2O2 3.010E+12 0.000 11920.0 !! AS C2H3HO+HO2=C2H3CO+H2O2 ARAMCO2.0
-OVCCVCVO+CH3=HCCO+CO+CH4 2.608E+06 1.780 5911.0 !! AS C2H3HO+CH3=C2H3CO+CH4 ARAMCO2.0
-OVCCVCVO+CH3O2=HCCO+CO+CH3O2H 1.505E+12 0.000 11920.0 !! A/2 AS OVCCVCVO+HO2=>HCCO+CO+H2O2
-
-HC3O+H=CH2CCO +4.350e+23 -3.200e+00 +3.255e+03 !! analogy C3H3+H=A-C3H4
-PLOG / +3.950e-02 +1.700e+36 -7.410e+00 +6.337e+03 /
-PLOG / +1.000e+00 +1.580e+29 -5.000e+00 +4.711e+03 /
-PLOG / +1.000e+01 +4.350e+24 -3.200e+00 +3.255e+03 /
-HC3O+O2=>CO2+HCCO 2.400e+11 0.000 -853.97 !! analogy HCCO+O2=>CO2+HCO
-C2H+CO(+M)=HC3O(+M) 5.000e+13 0.000 0.00 !! analogy CH+CO(+M)=HCCO(+M)
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 2.690e+28 -3.740 1935.95 /
- TROE/ 0.5757 237 1652 5069 /
-HC3O+H=C2H2+CO 1.000e+14 0.000 0.00 !! HCCO+H=S-CH2+CO
-HC3O+O=CH+2CO 1.000e+14 0.000 0.00 !! HCCO+O=H+2CO
-HC3O+CH=C3H2+CO 5.000e+13 0.000 0.00 !! HCCO+CH=C2H2+CO
-HC3O+T-CH2=C3H3+CO 3.000e+13 0.000 0.00 !! HCCO+T-CH2=C2H3+CO
-HC3O+CH3=A-C3H4+CO 5.000e+13 0.000 0.00 !! HCCO+CH3=C2H4+CO
-HC3O+OH=HCCO+HCO 1.000e+13 0.000 0.00 !! HCCO+OH=2HCO
-
-
-A1OH=>C5H6+CO 6.590E+15 -0.610 74118.07 !! ref. Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 5.18E+43 -8.95 91458.57 / ! Trange 300-2100 R2log 0.99927 Sres_log 10.85
-PLOG/ 0.01 8.03E+34 -6.20 90324.72 / ! Trange 300-2300 R2log 0.99897 Sres_log 17.7048
-PLOG/ 0.1 1.44E+24 -2.97 88025.83 / ! Trange 300-2500 R2log 0.99882 Sres_log 23.1411
-PLOG/ 1 1.40E+09 1.45 83601.19 / ! Trange 300-2500 R2log 0.99917 Sres_log 17.2609
-PLOG/ 10 8.25E-01 4.06 81232.59 / ! Trange 300-2500 R2log 0.99943 Sres_log 12.2966
-PLOG/ 100 2.76E-07 5.86 80607.30 / ! Trange 300-2500 R2log 0.99973 Sres_log 6.1382
-PLOG/ 1000 4.43E-14 7.74 80895.58 / ! Trange 300-2500 R2log 0.99981 Sres_log 4.6524
-PLOG/ 10000 1.03E-25 10.89 79541.16 / ! Trange 300-2500 R2log 0.99982 Sres_log 4.8443
-C5H6+CO=>A1OH 6.590E+15 -0.610 74118.07 !! ref. Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 2.32E+35 -7.27 64003.50 / ! Trange 300-2100 R2log 0.99837 Sres_log 11.2925
-PLOG/ 0.01 3.97E+26 -4.53 62889.77 / ! Trange 300-2300 R2log 0.99775 Sres_log 18.6231
-PLOG/ 0.1 6.07E+15 -1.27 60575.00 / ! Trange 300-2500 R2log 0.9975 Sres_log 24.3215
-PLOG/ 1 9.74E-01 3.38 55863.01 / ! Trange 300-2500 R2log 0.99838 Sres_log 17.0354
-PLOG/ 10 3.81E-03 4.07 57912.33 / ! Trange 400-2500 R2log 0.99901 Sres_log 6.414
-PLOG/ 100 4.66E-13 6.80 54299.30 / ! Trange 500-2500 R2log 0.99853 Sres_log 6.1582
-PLOG/ 1000 6.12E-25 10.14 51848.95 / ! Trange 300-2500 R2log 0.99961 Sres_log 5.0725
-PLOG/ 10000 2.66E-53 17.87 37394.99 / ! Trange 400-2500 R2log 0.99789 Sres_log 12.0861
-
-A1O=>CO+C5H5 9.7900e+30 -5.370 58903.82 !! ref. Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG / 1.000000e-01 9.790000e+30 -5.370000e+00 5.890382e+04 /
-PLOG / 1.000000e+00 3.450000e+25 -3.620000e+00 5.732588e+04 /
-PLOG / 1.000000e+01 3.530000e+21 -2.360000e+00 5.611665e+04 /
-PLOG / 1.000000e+02 5.210000e+16 -8.700000e-01 5.442754e+04 /
-PLOG / 1.000000e+03 3.510000e+14 -2.000000e-01 5.363741e+04 /
-PLOG / 1.000000e+04 9.560000e+13 -3.000000e-02 5.341883e+04 /
-
-CO+C5H5=>A1O 3.6300e+23 -4.030 35739.56 !! ref. Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
- PLOG / 1.000000e-01 3.620000e+23 -4.030000e+00 3.573916e+04 /
- PLOG / 1.000000e+00 9.870000e+09 6.000000e-02 2.964499e+04 /
- PLOG / 1.000000e+01 4.520000e+00 2.830000e+00 2.499059e+04 /
- PLOG / 1.000000e+02 9.560000e+05 1.440000e+00 2.945280e+04 /
- PLOG / 1.000000e+03 1.760000e-07 5.100000e+00 2.221661e+04 /
- PLOG / 1.000000e+04 1.070000e-08 5.460000e+00 2.162769e+04 /
-
-!! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472: A1OH=>C6H4+H2O is neglected due to the high energy of C6H4+H2O
-A1OH=>A1O+H 1.010E+71 -15.920 124789.67 !! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 4.63E+47 -10.01 98416.26 / ! Trange 300-2100 R2log 0.9995 Sres_log 8.5285
-PLOG/ 0.01 6.93E+36 -6.63 95161.74 / ! Trange 300-2300 R2log 0.99934 Sres_log 12.6443
-PLOG/ 0.1 5.08E+26 -3.56 91551.94 / ! Trange 300-2500 R2log 0.99944 Sres_log 11.8028
-PLOG/ 1 4.92E+16 -0.58 87572.37 / ! Trange 300-2500 R2log 0.99981 Sres_log 4.0567
-PLOG/ 10 7.43E+14 -0.09 86587.98 / ! Trange 300-2500 R2log 0.99994 Sres_log 1.3182
-PLOG/ 100 2.06E+15 -0.26 86584.86 / ! Trange 300-2500 R2log 1 Sres_log 0.077247
-PLOG/ 1000 2.96E+16 -0.62 86968.40 / ! Trange 300-2500 R2log 1 Sres_log 0.071954
-PLOG/ 10000 1.73E+17 -0.85 87247.33 / ! Trange 300-2500 R2log 0.99999 Sres_log 0.16932
-A1O+H=>A1OH 1.010E+71 -15.920 124789.67 !! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 2.04E+47 -10.23 11603.31 / ! Trange 300-2100 R2log 0.87234 Sres_log 8.7563
-PLOG/ 0.01 3.10E+36 -6.86 8356.16 / ! Trange 300-2300 R2log 0.69917 Sres_log 13.1635
-PLOG/ 0.1 1.58E+26 -3.73 4694.60 / ! Trange 300-2500 R2log 0.46412 Sres_log 12.3723
-PLOG/ 1 3.60E+15 -0.56 483.50 / ! Trange 300-2500 R2log 0.058295 Sres_log 3.9385
-PLOG/ 10 1.50E+13 0.10 -718.57 / ! Trange 300-2500 R2log 0.48863 Sres_log 0.88696
-PLOG/ 100 1.45E+14 -0.24 -520.75 / ! Trange 300-2500 R2log 0.98261 Sres_log 0.039523
-PLOG/ 1000 2.25E+15 -0.61 -123.75 / ! Trange 300-2500 R2log 0.98977 Sres_log 0.034828
-PLOG/ 10000 1.34E+16 -0.84 158.55 / ! Trange 300-2500 R2log 0.97446 Sres_log 0.10702
-A1O+H=>C5H6+CO 4.47E+05 2.27 873.63 !! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 5.52E+24 -2.92 8472.88 / ! Trange 300-2500 R2log 0.94894 Sres_log 2.701
-PLOG/ 0.01 8.66E+21 -2.06 9000.21 / ! Trange 300-2500 R2log 0.95125 Sres_log 5.0574
-PLOG/ 0.1 2.83E+16 -0.43 8429.81 / ! Trange 300-2500 R2log 0.95723 Sres_log 7.5935
-PLOG/ 1 2.19E+09 1.64 7073.85 / ! Trange 300-2500 R2log 0.96902 Sres_log 8.3319
-PLOG/ 10 1.21E+03 3.41 5961.77 / ! Trange 300-2500 R2log 0.97334 Sres_log 9.8659
-PLOG/ 100 1.24E-04 5.39 4867.68 / ! Trange 300-2500 R2log 0.98085 Sres_log 9.8377
-PLOG/ 1000 6.66E-12 7.42 4597.70 / ! Trange 300-2500 R2log 0.99032 Sres_log 7.37
-PLOG/ 10000 2.13E-22 10.19 3365.22 / ! Trange 300-2500 R2log 0.99065 Sres_log 9.8555
-C5H6+CO=>A1O+H 1.09E+16 -0.72 70775.09 !! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 7.28E+16 -1.05 67870.72 / ! Trange 300-2500 R2log 0.99977 Sres_log 2.8565
-PLOG/ 0.01 1.14E+14 -0.19 68398.05 / ! Trange 300-2500 R2log 0.9996 Sres_log 5.2838
-PLOG/ 0.1 3.74E+08 1.44 67827.65 / ! Trange 300-2500 R2log 0.99943 Sres_log 7.8936
-PLOG/ 1 2.89E+01 3.51 66471.69 / ! Trange 300-2500 R2log 0.99941 Sres_log 8.657
-PLOG/ 10 1.60E-05 5.28 65359.60 / ! Trange 300-2500 R2log 0.99933 Sres_log 10.2307
-PLOG/ 100 1.64E-12 7.26 64265.51 / ! Trange 300-2500 R2log 0.99936 Sres_log 10.2168
-PLOG/ 1000 8.79E-20 9.29 63995.54 / ! Trange 300-2500 R2log 0.99956 Sres_log 7.6947
-PLOG/ 10000 2.83E-30 12.06 62763.83 / ! Trange 300-2500 R2log 0.99945 Sres_log 10.0531
-
-A1-+HCO=A1+CO +8.550e+04 +2.1900e+00 +3.8000e+01 !! ref. CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007,: WARNING THIS RATE CONSTANT IS ESTIMATED POORLY IT SEEMS
-
-A1OH+H=A1O+H2 5.10E+00 3.80 3934.76 !! ref. Reaction Chemistry & Engineering 5.3 (2020): 452-472.
-A1OH+OH=A1O+H2O 5.05E+05 2.12 681.75 !! ref. Reaction Chemistry & Engineering 5.3 (2020): 452-472.
-A1OH+CH3=A1O+CH4 3.700e-04 4.70 4827.92
-A1OH+O=A1O+OH +2.60000000E+012 +0.00000000E+000 +2.90000000E+003 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+HO2=A1O+H2O2 +1.00000000E+012 +0.00000000E+000 +1.00000000E+004 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+A-C3H5=A1O+C3H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+I-C4H5=A1O+C4H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+A1-=A1O+A1 +4.90000000E+012 +0.00000000E+000 +4.40000000E+003 !! DA COSTA ET AL. INT J CHEM KINET 35
-
-
-A1OH+O2=>A1O+HO2 6.92E+06 1.81 34349.03 !ITV-CRECK Reaction Chemistry & Engineering 5.3 (2020): 452-472.
-PLOG/ 0.1 6.92E+06 1.81 34349.03 / !HABS BY O2, MULTIREF, 2DHR, PRESSURE DEPENDENT (ABOUT FACTOR OF 2 SMALLER THAN Brezinsky et al. 1998; IT GETS SMALLER WITH PRESSURE)
-PLOG/ 1. 5.13E+06 1.85 34244.37 /
-PLOG/ 10.0 2.40E+07 1.66 34674.09 /
-PLOG/ 100.0 3.07E+09 1.07 36057.90 /
-PLOG/ 1000.0 3.68E+12 0.21 38400.37 /
-A1O+HO2=>A1OH+O2 2.86E+13 -0.45 -1949.82 !ITV-CRECK
-PLOG/ 0.1 5.29E+12 -0.44 -2141.49 /
-PLOG/ 1. 1.27E+13 -0.57 -2110.63 /
-PLOG/ 10.0 3.82E+15 -1.34 -1123.12 /
-PLOG/ 100.0 1.29E+23 -3.65 1921.00 /
-PLOG/ 1000.0 6.23E+11 0.14 169.27 /
-DUPLICATE
-A1O+HO2=>A1OH+O2 1.58E+09 1.02 4822.55 !ITV-CRECK
-PLOG/ 0.1 1.08E+12 0.17 3275.33 /
-PLOG/ 1. 1.08E+12 0.17 3196.68 /
-PLOG/ 10.0 1.08E+12 0.18 3120.26 /
-PLOG/ 100.0 1.08E+12 0.17 2791.87 /
-PLOG/ 1000.0 4.50E+35 -6.24 32455.74 /
-DUPLICATE
-
-A1O+O2=OC6H4O+OH 2.800e+08 1.300 17667.30
-OC6H4O=C5H4O+CO 7.400e+11 0.000 59000.96 !! p-Benzoquinone
-OC6H4O+O=>CH2CO+C2H2+2CO 3.000e+13 0.000 5000.00
-
-
-!#==========================================================================#
-!# #
-!# Benzene (A1 ) oxidation END #
-!# #
-!#==========================================================================#
-
-
-!#==========================================================================#
-!# #
-!# Toluene (A1CH3) oxidation BEGIN #
-!# #
-!#==========================================================================#
-
-A1CH3+H=A1+CH3 8.70e+07 1.620 4389.00 !! ref. Maffei Faravelli Cavallotti Pelucchi, Phys. Chem. Chem. Phys. 22 (2020) 20368-20387
-
-A1CH3(+M)=A1CH2+H(+M) +2.780e+15 +1.7000e-01 +9.1168e+04 !! ref. KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229
-LOW / +1.0000e+98 -2.2855e+01 +9.9882e+04 /
-TROE / +6.54719400e-002 +1.51125300E+001 +9.99999600E+009 +7.59612300E+007 /
-A1CH3(+M)=A1-+CH3(+M) +1.95036e+27 -3.1600e+00 +1.07447e+05 !! ref. KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229
-LOW / +1.0000e+98 -2.2966e+01 +1.2208e+05 /
-TROE / +7.05456200e-001 +9.99998900E+009 +4.59918e+02 +8.21393800E+009 /
-
-A1CH2+H=A1-+CH3 +8.8500e+68 -1.4230e+01 +7.8410e+04 !! ref. KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229
-PLOG / +3.9500e-02 +4.5000e+58 -1.1900e+01 +5.1860e+04 /
-PLOG / +1.3200e-01 +2.0300e+64 -1.3370e+01 +5.9520e+04 /
-PLOG / +1.0000e+00 +5.8300e+67 -1.4150e+01 +6.8330e+04 /
-PLOG / +1.0000e+01 +8.8500e+68 -1.4230e+01 +7.8410e+04 /
-!!C4H6+C3H3=A1CH3+H 6.52E+05 1.28 -4611.0 !! ref. Laskin et al. IJCK 32 589-614 2000
-C7H6=C7H5+H +1.1700e+27 -3.5400e+00 +8.9150e+04 !! ref. D. POLINO, C. CAVALLOTTI, JPC A 115(2011) 10281-10289.
-PLOG / +1.0000e-01 +1.0200e+116 -2.8460e+01 +1.5786e+05 /
-PLOG / +1.0000e+00 +4.9000e+66 -1.4640e+01 +1.1955e+05 /
-PLOG / +1.0000e+01 +1.1700e+27 -3.5400e+00 +8.9150e+04 /
-C7H6+H=C7H5+H2 +1.9000e+08 +1.8470e+00 +4.9650e+03 !! ref. G. DA SILVA, J. W. BOZZELLI, J. PHYS. CHEM. A 113(2009) 12045-12048.
-C7H6+OH=C7H5+H2O +1.2000e+05 +2.6210e+00 -5.1500e+02 !! ref. G. DA SILVA, J. W. BOZZELLI, J. PHYS. CHEM. A 113(2009) 12045-12048.
-C7H6+CH3=C7H5+CH4 +1.8700e+04 +2.7240e+00 +6.0080e+03 !! ref. G. DA SILVA, J. W. BOZZELLI, J. PHYS. CHEM. A 113(2009) 12045-12048.
-!! check effect of Phys. Chem. Chem. Phys., 2011, 13, 8940-8952
-C7H5=C4H2+C3H3 +2.4000e+56 -1.1650e+01 +1.0675e+05 !! ref. M. DERUDI, D. POLINO, C. CAVALLOTTI, PCCP, 13(2011) 21308-21318.
-PLOG / +1.3000e-02 +8.7100e+92 -2.3080e+01 +1.1707e+05 /
-PLOG / +1.3000e-01 +1.8200e+102 -2.5220e+01 +1.3033e+05 /
-PLOG / +1.0000e+00 +8.5100e+82 -1.9180e+01 +1.2534e+05 /
-PLOG / +1.0000e+01 +2.4000e+56 -1.1650e+01 +1.0675e+05 /
-C7H5=C5H3+C2H2 +4.3651583e+90 -2.104e+01 +1.4399e+05 !! ref. M. DERUDI, D. POLINO, C. CAVALLOTTI, PCCP, 13(2011) 21308-21318.
-PLOG / +1.3000e-02 +3.1622777e+83 -2.08100e+01 +1.0941e+05 /
-PLOG / +1.3000e-01 +7.585776e+102 -2.566e+01 +1.3239e+05 /
-PLOG / +1.0000e+00 +2.8183829e+90 -2.138e+01 +1.3562e+05 /
-PLOG / +1.0000e+01 +4.3651583e+90 -2.104e+01 +1.4399e+05 /
-N-C4H3+C3H3=C7H6 +1.0000e+13 +0.0000 +0.0000e+00 !! analogy to A1-+C3H3=C9H8 !! ref. Y. SAKAI ET AL. PCI32(2009) 411-418
-PLOG / 3.95E-02 1.86E+59 -1.44E+01 2.52E+04 /
-PLOG / 3.95E-02 3.32E+112 -2.89E+01 6.67E+04 /
-PLOG / 1.00E+00 1.18E+36 -7.31E+00 1.93E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+00 1.08E+104 -2.57E+01 7.47E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+01 2.18E+13 -7.42E-01 9.23E+03 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+01 9.75E+87 -2.08E+01 7.30E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+02 4.25E-05 4.51E+00 3.58E+03 /
-PLOG / 1.00E+02 2.48E+58 -1.23E+01 6.00E+04 /
-I-C4H3+C3H3=C7H6 +1.0000e+13 +0.0000 +0.0000e+00 !! analogy to A1-+C3H3=C9H8
-PLOG / 3.95E-02 1.86E+59 -1.44E+01 2.52E+04 /
-PLOG / 3.95E-02 3.32E+112 -2.89E+01 6.67E+04 /
-PLOG / 1.00E+00 1.18E+36 -7.31E+00 1.93E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+00 1.08E+104 -2.57E+01 7.47E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+01 2.18E+13 -7.42E-01 9.23E+03 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+01 9.75E+87 -2.08E+01 7.30E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+02 4.25E-05 4.51E+00 3.58E+03 /
-PLOG / 1.00E+02 2.48E+58 -1.23E+01 6.00E+04 /
-
-C7H5+O2=>C4H2+CH2CO+HCO 8.770e+01 3.110 23496.00 !! analogy C5H5+O2=>C5H4O+OH
-C7H5+O2=>C5H5+CO+CO 7.4200e+08 0.650 23667.00 !! analogy C5H5+O2=>P-C3H4+CO+HCO
- DUPLICATE
-C7H5+O2=>C5H5+CO+CO 1.1100e+12 -0.280 26565.00 !! analogy C5H5+O2=>P-C3H4+CO+HCO
- DUPLICATE
-C7H5+O2=>C5H3+H+CO+HCO 5.4500e+01 2.850 25001.00 !! analogy C5H5+O2=>C3H3+H+CO+HCO
-
-A1CH2=>C7H6+H 4.47E+129 -32.57 162410.0 !! M. DERUDI, D. POLINO, C. CAVALLOTTI, PCCP, 13 (2011) 21308-21318
-PLOG/ 0.013 5.36E+129 -32.57 162410 /!!A*1.2, A=4.47E+129
-PLOG/ 0.13 1.55E+123 -30.34 163830 /!!A*1.2, A=1.29E+123
-PLOG/ 1 3.54E+97 -22.95 148280 /!!A*1.2, A=2.95E+97
-PLOG/ 10 1.51E+39 -6.76 99710 /!!A*1.2, A=1.26E+39
-C7H6+H=>A1CH2 8.80E+8 1.2 -2020 !! C. CAVALLOTTI, M. DERUDI, R. ROTA, PCI 32 (2009) 115-121.
-
-
-N-C4H3+C3H3=C7H5+H 9.60E+40 -7.800 28700 !! analogy to A1-+C3H3=C9H7+H
-PLOG / 3.95E-02 4.12E+75 -17.20 54800 / !! REFIT FROM LLNL 1.2
-PLOG / 3.95E-02 1.67E+30 -4.790 21600 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-I-C4H3+C3H3=C7H5+H 9.60E+40 -7.800 28700 !! analogy to A1-+C3H3=C9H7+H
-PLOG / 3.95E-02 4.12E+75 -17.20 54800 / !! REFIT FROM LLNL 1.2
-PLOG / 3.95E-02 1.67E+30 -4.790 21600 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-
-C5H5+C2H2=C7H6+H 1.29E+21 -2.380 32400 !! ref. SILVA ET AL. JPCA 2010 114: 2275-2283
-PLOG / 1.00E-02 7.07E+01 3.420 28740 /
-PLOG / 1.00E-01 1.58E-01 4.180 29670 /
-PLOG / 1.00E+00 6.96E-05 5.170 30930 /
-PLOG / 1.00E+01 2.37E-06 5.600 33540 /
-PLOG / 1.00E+02 1.15E-44 17.070 22460 /
-
-A1CH3-=L-C6H4+CH3 +1.6600e+30 -4.3180e+00 +8.57569000E+004 !! ref. YUAN ET AL. CNF 2015 162
-PLOG / +5.0000e-01 +3.0550e+45 -8.8570e+00 +9.43506000E+004 / !! A*0.5
-PLOG / +1.0000e+00 +4.0000e+41 -7.7200e+00 +9.23003000E+004 / !! A*0.5
-PLOG / +1.0000e+01 +8.3000e+29 -4.3180e+00 +8.57569000E+004 / !! A*0.5
-
-A1CH3-=O-C6H4+CH3 +6.1100000E+045 -8.8570000E+000 +9.4350600E+004 !! 1997 MADDEN ET AL. RRKM A1-=O-C6H4+H
-PLOG / +5.0000000E-001 +6.1100000E+045 -8.8570000E+000 +9.4350600E+004 /
-PLOG / +1.0000000E+000 +8.0000000E+041 -7.7200000E+000 +9.2300300E+004 /
-PLOG / +1.0000000E+001 +1.6600000E+030 -4.3180000E+000 +8.5756900E+004 /
-
-A1CH2=O-C6H4+CH3 2.04E+135 -34.08 169130 !! ref. M. Derudi, D. Polino, C. Cavallotti, PCCP, 13 (2011) 21308-21318
-PLOG/ 0.013 2.04E+135 -34.08 169130/
-PLOG/ 0.130 6.46E+112 -27.50 155360/
-PLOG/ 1.00 5.50E+89 -20.82 141680/
-PLOG/ 10.00 5.13E+55 -11.23 116580/
-
-A1+S-CH2=A1CH2+H 6.48E+13 -0.272 -1270 !! RATES FROM POLINO ET AL., JPCA, 117 (2013)
-A1+T-CH2=A1CH2+H 2.00e+13 0.0 4000. !! JAM&SJK RATES
-C3H3+I-C4H5=A1CH3 6.46E+26 -11.010 20320 !! USED C3H3+C3H3=C6H6
-PLOG / 3.95E-02 1.29E+69 -16.700 27900 / !!
-PLOG / 3.95E-02 7.05E+39 -8.820 7050 / !!
-PLOG / 1.00E+00 3.16E+55 -12.600 22300 / !!
-PLOG / 1.00E+01 3.89E+50 -11.000 20300 / !!
-C3H3+I-C4H5=A1CH2+H 1.05E+54 -11.880 28757 !! USED C3H3+C3H3=C6H5+H
-PLOG / 3.95E-02 1.58E+54 -11.900 29000 / !!
-PLOG / 3.95E-02 1.38E+34 -6.720 13800 / !!
-PLOG / 1.00E+00 1.70E+48 -9.980 36800 / !!
-PLOG / 1.00E+01 3.67E+26 -3.880 29000 / !!
-C3H3+N-C4H5=CTCCCVCCVC 4.67E+13 -2.23E-01 -8.25E+02 !! USED C6H5+C6H5CH2 AS FIRST GUEES, RATE FROM MATSUGI AND MIYOSHI..!
-CTCCCVCCVC+H=A1CH2+H2 2.42E+03 3.050 1995 !!
-
-
-C4H2+C2H=C6H3 +4.5000e+37 -7.6800e+00 +7.1000e+03 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-
-A1CH3+O2=A1CH2+HO2 1.810E+02 3.365 38473.20 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-A1CH3+H=A1CH2+H2 1.605e+06 2.26764 4392.37 !! ref. Li et al., J. Phys. Chem. A 2016, 120, 20, 3424-3432
-A1CH3+OH=A1CH2+H2O 6.120E+06 1.587 220.30 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-
-A1CH3+OH=A1OH+CH3 7.830e+02 2.884 3221.80 !! ref. TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHIJ.
- !! PHYS. CHEM. A, 2006, 110(15), 5081-5090, Tab. 2, reaction 2c
-A1CH3+OH=HOA1CH3+H 3.140e+01 3.370 4720.36 !! ref. TAKAMASA SETA, MASAKAZU NAKAJIMA, AND AKIRA MIYOSHIJ.
- !! PHYS. CHEM. A, 2006, 110(15), 5081-5090, Tab. 2, reaction 2d
-
-A1CH3+O=A1CH2+OH 4.914e+07 1.635 3795.67 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627 (slighty deviating refit)
-A1CH3+O=HOA1CH3 2.0400e+23 -2.560 14993.00 !! K1B PATHWAY RRKM HE BATH GAS TAATJES JPCA 114 (2010) 3355-3370
-PLOG / 1.000000e-01 1.260000e+29 -4.720000e+00 1.334270e+04 /
-PLOG / 1.000000e+00 2.040000e+23 -2.560000e+00 1.499300e+04 /
-PLOG / 1.000000e+01 2.960000e+24 -2.820000e+00 2.190470e+04 /
-PLOG / 5.000000e+01 4.870000e+35 -5.890000e+00 3.453410e+04 /
-PLOG / 5.000000e+02 3.510000e+31 -4.730000e+00 3.842860e+04 /
-A1CH3+O=OA1CH3+H 1.66E+07 1.800 3974 !! K1A PATHWAY RRKM HE BATH GAS TAATJES JPCA 114 (2010) 3355-3370
-PLOG / 1.00E+01 1.66E+07 1.800 3974 /
-PLOG / 5.00E+01 2.96E+10 0.910 6323 /
-PLOG / 5.00E+02 1.10E+12 0.470 8436 /
-
-A1CH3+HCO=A1CH2+CH2O 3.77E+13 0.0 23787.4 !! ref. Y. Sakai et al. PCI32 (2009) 411-418
-A1CH3+CH3=A1CH2+CH4 2.55836 3.80712 7395.74303 !! ref. Li et al., J. Phys. Chem. A 2016, 120, 20, 3424-3432
-A1CH3+HO2=A1CH2+H2O2 2.72E+00 3.546 11323.6 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-
-A1CH3+A1-=A1CH2+A1 7.940e+13 0.000 11950.29 !! ref. Heckmann, Hippler & Troe 1996
-
-A1CH3-+H(+M)=A1CH3(+M) +1.0000e+14 +0.0000e+00 +0.0000e+00 !! YUAN ET AL COMBUSTION AND FLAME 2015 162
-LOW / +6.6000e+75 -1.6300e+01 +7.0000e+03 / !! analogy to C6H5+H(+M)=C6H6(+M) 1997 Wang & Frenklach
-TROE / +1.0000e+00 +1.0000e-01 +5.8490e+02 +6.1130e+03 /
-CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-
-A1CH3+O2=A1CH3-+HO2 1.336E+06 2.361 53670.7 !! A*0.8, rev. rate exceeds the collision limit for T <= 600 K by a factor of 9.4, ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-A1CH3+H=A1CH3-+H2 2.000e+08 1.83443 14381.82396 !! ref. Li et al., J. Phys. Chem. A 2016, 120, 20, 3424-3432
-A1CH3+OH=A1CH3-+H2O 6.573E+03 2.859 1326.0 !! A*0.7, ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-A1CH3+O=A1CH3-+OH 6.491e+06 2.151 9201.59 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-A1CH3+CH3=A1CH3-+CH4 537.72652 3.28445 14601.07659 !! ref. Li et al., J. Phys. Chem. A 2016, 120, 20, 3424-3432
-A1CH3+HO2=A1CH3-+H2O2 1.440E+02 3.384 22595.30 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-
-A1CH3-+O=OA1CH3 1.000e+14 0.000 0.00 !! adopted from Cai's model
-A1CH3-+OH=OA1CH3+H 3.000e+13 0.000 0.00 !! adopted from Cai's model
-A1CH3-+HO2=OA1CH3+OH 3.000e+13 0.000 0.00 !! adopted from Cai's model
-
-
-A1CH3-+O2=OC6H4O+CH3 +3.0000e+13 +0.0000e+00 +9.0000e+03 !! ref. BOUNACEUR ET AL INT J CHEM KINET 37
-A1CH3-+O2=>O-O2A1CH3 +1.47000000E+184 -5.0240e+01 +9.2040e+04 !! ref. Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.00000000E-002 +1.1300e+90 -2.7980e+01 -1.8900e+03 /
-PLOG/1.00E+00 4.36E+61 -1.57E+01 1.64E+04/ !!*2/5 FOR DEG.
-PLOG/1.00E+00 1.06E+49 -1.35E+01 2.36E+03/ !!*2/5 FOR DEG.
-PLOG/1.00E+01 3.38E+60 -1.47E+01 2.17E+04/ !!*2/5 FOR DEG.
-PLOG/1.00E+01 6.80E+43 -1.03E+01 8.80E+03/ !!*2/5 FOR DEG.
-PLOG/1.00E+02 5.12E+55 -1.27E+01 2.53E+04/ !!*2/5 FOR DEG.
-PLOG/1.00E+02 2.40E+35 -7.30E+00 7.76E+03/ !!*2/5 FOR DEG.
-O-O2A1CH3=>A1CH3-+O2 +9.4700e+41 -8.0100e+00 +5.9770e+04 !! ref. Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.00000000E-002 +4.6000e+27 -5.3400e+00 +4.4420e+04 /
-PLOG / +1.00000000E-001 +2.7800e+29 -5.5500e+00 +4.5160e+04 /
-PLOG / +1.0000e+00 +1.5200e+34 -6.5600e+00 +4.8790e+04 /
-PLOG / +1.0000e+01 +3.2700e+41 -8.2500e+00 +5.6050e+04 /
-PLOG / +1.0000e+02 +9.4700e+41 -8.0100e+00 +5.9770e+04 /
-A1CH3-+O2=>OA1CH3+O +1.5200e+43 -8.3000e+00 +2.9100e+04 !! changed to irreversible to reduce stiffness, ref. Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / 1.00E-02 1.05E+18 -1.610 5060 /
-PLOG / 1.00E-01 2.00E+18 -1.680 5320 /
-PLOG / 1.00E+00 3.67E+20 -2.300 7370 /
-PLOG / 1.00E+01 2.91E+29 -4.720 15600 /
-PLOG / 1.00E+02 6.08E+42 -8.300 29100 /
-A1CH3-+O2=OC6H4CH2+OH +3.7200e+40 -7.7700e+00 +2.4940e+04 !! ref. Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.00000000E-002 +3.4800e+09 +6.50000000E-001 -4.2000e+03 /
-PLOG / +1.00000000E-001 +4.9800e+09 +6.00000000E-001 -4.0600e+03 /
-PLOG / +1.0000e+00 +3.7000e+12 -1.80000000E-001 -1.5200e+03 /
-PLOG / +1.0000e+01 +1.7400e+24 -3.3600e+00 +8.9800e+03 /
-PLOG / +1.0000e+02 +3.7200e+40 -7.7700e+00 +2.4940e+04 /
-O-O2A1CH3=OA1CH3+O +3.0000e+38 -7.1500e+00 +5.1140e+04 !! ref. Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.00000000E-002 +3.7600e+24 -4.6700e+00 +3.2750e+04 /
-PLOG / +1.00000000E-001 +2.2800e+29 -5.6900e+00 +3.6320e+04 /
-PLOG / +1.0000e+00 +3.0500e+37 -7.6100e+00 +4.3660e+04 /
-PLOG / +1.0000e+01 +1.6400e+43 -8.8200e+00 +5.0880e+04 /
-PLOG / +1.0000e+02 +3.0000e+38 -7.1500e+00 +5.1140e+04 /
-O-O2A1CH3=OC6H4CH2+OH +6.0200e+33 -6.2500e+00 +3.9470e+04 !! ref. Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.00000000E-002 +5.5800e+29 -6.6000e+00 +2.3570e+04 /
-PLOG / +1.00000000E-001 +3.9100e+38 -8.6900e+00 +3.2140e+04 /
-PLOG / +1.0000e+00 +2.0300e+45 -1.0170e+01 +4.0220e+04 /
-PLOG / +1.0000e+01 +2.1400e+44 -9.5000e+00 +4.3440e+04 /
-PLOG / +1.0000e+02 +6.0200e+33 -6.2500e+00 +3.9470e+04 /
-OC6H4CH2=A1+CO +6.3100e+14 +0.0000e+00 +6.7160e+04 !! ref. YUAN ET AL. CNF 2015 3-21 (DORRESTIJN1997)
-
-!!
-!! Benzyl (A1CH2) radical
-!!
-
-C4H4+C3H3=A1CH2 1.000E+13 0.000 15000.0 !! estimate from CRECK model KS1800
-C4H4+C3H3=C7H6+H 1.00E+00 0.000 0 !! TROGOLO ET AL., JPCA, 118 (2014),427-440 !!KUKKADAPU1@LLNL.GOV
-PLOG / 1.00E-02 9.40E+19 -2.550 15400 / !! !! RATE OF FORMATION OF 5 MEMBER RINGS.
-PLOG / 1.00E-01 1.11E+53 -11.690 42900 / !! !! RATE OF FORMATION OF 5 MEMBER RINGS.
-PLOG / 1.00E+00 3.29E+71 -16.700 60600 / !! !! RATE OF FORMATION OF 5 MEMBER RINGS.
-PLOG / 3.00E+01 1.08E+56 -12.300 52300 / !! !! RATE OF FORMATION OF 5 MEMBER RINGS.
-
-A1CH3-=A1CH2 1.0500e+65 -15.730 65436.90 !! ref. Enoch Dames & Hai Wang 2013 PCI34
- PLOG / 1.000000e-01 1.050000e+65 -1.573000e+01 6.543690e+04 /
- PLOG / 1.000000e+00 5.580000e+45 -9.832000e+00 5.761785e+04 /
- PLOG / 1.000000e+01 7.600000e+24 -3.522000e+00 4.912007e+04 /
- PLOG / 5.000000e+01 2.790000e+14 -4.220000e-01 4.368101e+04 /
- PLOG / 1.000000e+02 3.340000e+13 0.000000e+00 4.592354e+04 /
-
-
-!!
-!! Benzoxyl radicals (A1CH2O)
-!!
-
-A1CH2+O=A1CH2O 2.300e+14 0.000 0.00 !! important for low pressure ignition delay times of A1CH3 and
- !! A1CH3 prediction in styrene
- !! Baulch et al. 2005 - k=3.3e14
- !! Reduced to collision limit rate at T=298K
-A1CH2+OH=A1CH2OH 2.000e+13 0.000 0.00 !! ref. Hippler, Reihs & Troe 1991
-A1CH2+HO2=A1CH2O+OH +3.90000000E+013 +2.30000000E-001 +6.95000000E+003 !! da Silva, J.W. Bozzelli, Proc. Combust. Inst., 32 (2009), pp. 287-294
-PLOG / +1.00000000E-003 +3.440000E+06 +2.12000000E+000 -4.99000000E+003 /
-PLOG / +1.00000000E-003 +8.270000E-15 +7.25000000E+000 -3.08000000E+003 /
-PLOG / +1.00000000E-002 +2.790000E+07 +1.86000000E+000 -4.40000000E+003 /
-PLOG / +1.00000000E-002 +2.370000E-14 +7.12000000E+000 -2.79000000E+003 /
-PLOG / +1.00000000E-001 +7.550000E+10 +8.80000000E-001 -2.07000000E+003 /
-PLOG / +1.00000000E-001 +4.560000E-14 +6.47000000E+000 -1.27000000E+003 /
-PLOG / +1.00000000E+000 +1.490000E+16 -7.30000000E-001 +2.43000000E+003 /
-PLOG / +1.00000000E+000 +3.500000E-07 +4.97000000E+000 +2.66000000E+003 /
-PLOG / +1.00000000E+001 +2.290000E+18 -1.40000000E+000 +6.51000000E+003 /
-PLOG / +1.00000000E+001 +3.890000E-03 +3.74000000E+000 +7.40000000E+003 /
-PLOG / +1.00000000E+002 +1.300000E+13 +2.30000000E-001 +6.95000000E+003 /
-PLOG / +1.00000000E+002 +9.220000E-06 +4.62000000E+000 +9.14000000E+003 /
-
-BZCOOH=A1CH2O+OH +3.0900e+32 -5.1500e+00 +4.8600e+04 !! ref. 2009, da Silva /BOZ 287-294
-PLOG / +1.0000e-03 +3.2700e+70 -1.7900e+01 +5.7200e+04 /
-PLOG / +1.0000e-03 +2.2100e+34 -8.2500e+00 +5.5500e+04 /
-PLOG / +1.0000e-02 +2.0000e+69 -1.7100e+01 +5.8900e+04 /
-PLOG / +1.0000e-02 +2.7200e+39 -9.3700e+00 +5.9200e+04 /
-PLOG / +1.0000e-01 +3.2400e+64 -1.5300e+01 +5.9000e+04 /
-PLOG / +1.0000e-01 +3.5100e+42 -9.8800e+00 +6.2700e+04 /
-PLOG / +1.0000e+00 +1.6500e+55 -1.2300e+01 +5.6700e+04 /
-PLOG / +1.0000e+00 +8.5800e+39 -8.7200e+00 +6.3800e+04 /
-PLOG / +1.0000e+01 +1.3600e+43 -8.4400e+00 +5.2700e+04 /
-PLOG / +1.0000e+01 +7.8500e+30 -5.7300e+00 +6.1600e+04 /
-PLOG / +1.0000e+02 +3.0900e+32 -5.1500e+00 +4.8600e+04 /
-PLOG / +1.0000e+02 +8.9600e+19 -2.3000e+00 +5.7800e+04 /
-BZCOOH=A1CHO+H2O +3.0200e+18 -1.7600e+00 +4.9900e+04 !! ref. 2009, da Silva /BOZ 287-294
-PLOG / +1.0000e-03 +2.5100e+53 -1.3600e+01 +5.6800e+04 /
-PLOG / +1.0000e-02 +2.2800e+53 -1.3200e+01 +5.9000e+04 /
-PLOG / +1.0000e-01 +4.5500e+49 -1.1700e+01 +5.9700e+04 /
-PLOG / +1.0000e+00 +1.2400e+41 -8.8600e+00 +5.7800e+04 /
-PLOG / +1.0000e+01 +1.7400e+29 -5.1000e+00 +5.3900e+04 /
-PLOG / +1.0000e+02 +3.0200e+18 -1.7600e+00 +4.9900e+04 /
-BZCOOH=A1CHOH+OH +1.1900e+20 -1.9700e+00 +5.4700e+04 !! ref. 2009, da Silva /BOZ 287-294
-PLOG / +1.0000e-03 +6.8500e+41 -1.0100e+01 +5.5400e+04 /
-PLOG / +1.0000e-02 +6.4900e+45 -1.0800e+01 +5.9100e+04 /
-PLOG / +1.0000e-01 +3.6300e+46 -1.0600e+01 +6.1700e+04 /
-PLOG / +1.0000e+00 +2.9700e+41 -8.7700e+00 +6.1700e+04 /
-PLOG / +1.0000e+01 +1.1900e+31 -5.4000e+00 +5.8700e+04 /
-PLOG / +1.0000e+02 +1.1900e+20 -1.9700e+00 +5.4700e+04 /
-A1CH2+HO2=BZCOOH +5.1700e+15 -1.0500e+00 -1.3000e+03 !! ref. 2009, da Silva /BOZ 287-294
-PLOG / +1.0000e-03 +3.2400e+19 -3.8900e+00 -6.4000e+03 / !! bad activation energy
-PLOG / +1.0000e-02 +1.6200e+22 -4.3700e+00 -5.1500e+03 / !! bad activation energy
-PLOG / +1.0000e-01 +1.0900e+27 -5.4300e+00 -1.9100e+03 /
-PLOG / +1.0000e+00 +6.1800e+29 -5.8400e+00 +1.3600e+03 /
-PLOG / +1.0000e+01 +2.6900e+25 -4.1900e+00 +1.5700e+03 /
-PLOG / +1.0000e+02 +5.1700e+15 -1.0500e+00 -1.3000e+03 /
-BZCOOH+H=>A1CHO+H2+OH +6.4700e+00 +3.9800e+00 +3.3840e+03 !! ref. ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772
-BZCOOH+OH=>A1CHO+H2O+OH +3.0000e+05 +2.3900e+00 -6.0200e+02 !! ref. ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772
-BZCOOH+O2=>A1CHO+HO2+OH +2.1800e+07 +2.5000e+00 +4.6045e+04 !! ref. ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772
-BZCOOH+HO2=>A1CHO+H2O2+OH +2.4500e-05 +5.2600e+00 +7.4751e+03 !! ref. BOUNACEUR ET AL !INT J CHEM KINET 37
-BZCOOH+CH3=>A1CHO+CH4+OH +2.9390e+11 +0.0000e+00 +9.2450e+03 !! ref. BOUNACEUR ET AL !INT J CHEM KINET 37
-A1CHO+H=A1CHOH +1.3360e+35 -6.6160e+00 +2.05917e+04 !! from NUIG 1.1
-
-
-A1CH2+HO2=A1CHO+H2O +1.86000000E-002 +3.85000000E+000 +7.17000000E+003 !! da Silva, J.W. Bozzelli, Proc. Combust. Inst., 32 (2009), pp. 287-294
-PLOG / +1.00000000E-003 +1.92000000E-010 +5.85000000E+000 -4.87000000E+003 /
-PLOG / +1.00000000E-002 +1.36000000E-009 +5.61000000E+000 -4.32000000E+003 /
-PLOG / +1.00000000E-001 +2.77000000E-006 +4.67000000E+000 -2.08000000E+003 /
-PLOG / +1.00000000E+000 +1.65000000E+000 +3.05000000E+000 +2.38000000E+003 /
-PLOG / +1.00000000E+001 +1.57000000E+003 +2.31000000E+000 +6.56000000E+003 /
-PLOG / +1.00000000E+002 +1.86000000E-002 +3.85000000E+000 +7.17000000E+003 /
-A1CH2+HO2=A1CHOH+OH +6.01000000E-004 +4.48000000E+000 +8.26000000E+003 !! da Silva, J.W. Bozzelli, Proc. Combust. Inst., 32 (2009), pp. 287-294
-PLOG / +1.00000000E-003 +2.62000000E-013 +6.91000000E+000 -3.98000000E+003 /
-PLOG / +1.00000000E-002 +1.05000000E-012 +6.73000000E+000 -3.59000000E+003 /
-PLOG / +1.00000000E-001 +5.36000000E-010 +5.96000000E+000 -1.78000000E+003 /
-PLOG / +1.00000000E+000 +2.18000000E-004 +4.39000000E+000 +2.41000000E+003 /
-PLOG / +1.00000000E+001 +2.18000000E+000 +3.34000000E+000 +6.97000000E+003 /
-PLOG / +1.00000000E+002 +6.01000000E-004 +4.48000000E+000 +8.26000000E+003 /
-
-A1CH2+O2=A1CH2OO 5.55E+07 1.251 -1377.77 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-PLOG / 0.1 2.91E+36 -8.333 5075.92 /
-PLOG / 0.1 5.52E+05 1.465 12764.58 /
-PLOG / 1 2.01E+47 -11.2 12464.00 /
-PLOG / 1 7.00E+41 -9.164 30314.23 /
-PLOG / 10 1.08E+33 -6.566 8493.47 /
-PLOG / 10 4.26E+33 -6.398 28695.20 /
-PLOG / 100 4.41E+22 -3.266 5146.57 /
-PLOG / 100 7.79E+23 -3.31 25519.46 /
-PLOG / 1000 3.36E+14 -0.766 1938.88 /
-PLOG / 1000 1.21E+18 -1.507 23336.99 /
-A1CH2+O2=A1CHO+OH 7.76E+06 1.524 25276.76 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-PLOG / 0.1 4.31E+07 1.65 15929.05 /
-PLOG / 1 2.66E+06 1.156 17382.76 /
-PLOG / 10 8.66E+13 -0.635 22883.04 /
-PLOG / 100 2.05E+17 -1.474 28281.88 /
-PLOG / 1000 7.76E+06 1.524 25276.76 /
-A1CH2OO=A1CHO+OH 2.72E+00 3.395 31375.15 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-PLOG / 0.1 1.31E+02 0.753 16871.05 /
-PLOG / 1 1.06E+44 -10.953 44007.04 /
-PLOG / 10 3.41E+43 -10.059 48218.50 /
-PLOG / 100 1.05E+28 -4.934 44480.63 /
-PLOG / 1000 1.25E+16 -1.182 40386.24 /
-A1CH2+O2=A1O+CH2O 1.11E+10 0.484 30361.05 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-PLOG / 0.1 1.24E+09 0.503 20441.72 /
-PLOG / 1 4.86E+09 0.341 20948.09 /
-PLOG / 10 7.46E+14 -1.076 25511.69 /
-PLOG / 100 4.11E+21 -2.856 33389.10 /
-PLOG / 1000 1.11E+10 0.484 30361.05 /
-A1CH2OO=A1O+CH2O 2.64E+22 -3.074 48400.26 !! ref. Pelucchi, Cavallotti, Faravelli, Klippenstein, Phys. Chem. Chem. Phys., 2018,20, 10607-10627
-PLOG / 0.1 1.00e-10 0.0 100000.00 / ! "Negligible" (Phys. Chem. Chem. Phys., 2018,20, 10607-10627)
-PLOG / 1 1.56E+08 -0.06 34235.39 /
-PLOG / 10 1.84E+100 -26.829 82244.39 /
-PLOG / 100 1.24E+33 -6.531 50368.99 /
-PLOG / 1000 2.64E+22 -3.074 48400.26 /
-
-!!
-!! Benzyl alcohol (A1CH2OH)
-!!
-
-A1CH2O+H(+M)=A1CH2OH(+M) 2.430e+12 0.520 50.19 !! From CH3OH+R->CH3O+RH
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 4.660e+41 -7.440 14079.83 /
- TROE/ 0.7 100 90000 10000 /
-A1CH2OH+H=A1CH2O+H2 4.200e+06 2.100 4870.94 !! adopted from Cai's model
-A1CH2OH+O=A1CH2O+OH 1.300e+05 2.500 5000.00 !! adopted from Cai's model
-A1CH2OH+OH=A1CH2O+H2O 6.300e+06 2.000 1500.96 !! adopted from Cai's model
-A1CH2OH+CH3=A1CH2O+CH4 1.000e+07 1.500 9940.25 !! adopted from Cai's model
-A1-+CH2O=A1+HCO 8.550e+04 2.190 38.24 !! ref. CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007
- !! refs. Choi, Xia, Park & Lin 2000 (cf. G. Blanquart et al. / Combustion and Flame 156 (2009) 588-607)
- !! refs. Xia & Lin 2000 (cf. discussion in G. Blanquart et al. / Combustion and Flame 156 (2009) 588-607)
-
-
-A1CH2O=A1CHO+H 3.04E+32 -6.66 21880 !! ref. G. da Silva, J.W. Bozzelli, J. Phys. Chem. A, 113 (2009), pp. 6979-6986
-PLOG/0.01 3.04E+32 -6.66 21880/
-PLOG/0.1 6.13E+31 -6.26 22360/
-PLOG/1 5.26E+28 -5.08 22250/
-PLOG/10 1.68E+22 -2.90 20760/
-PLOG/100 2.44E+17 -1.31 19540/
-A1CH2O=A1-+CH2O +1.0800e+21 -2.0570e+00 +3.3310e+04 !! ref. G. da Silva, J.W. Bozzelli, J. Phys. Chem. A, 113 (2009), pp. 6979-6986
-PLOG / +1.0000e-02 +4.5900e+43 -9.5130e+00 +3.9050e+04 /
-PLOG / +1.0000e-01 +2.8800e+38 -7.7860e+00 +3.7770e+04 /
-PLOG / +1.0000e+00 +7.2100e+33 -6.2100e+00 +3.6850e+04 /
-PLOG / +1.0000e+01 +1.3200e+27 -4.0090e+00 +3.5070e+04 /
-PLOG / +1.0000e+02 +1.0800e+21 -2.0570e+00 +3.3310e+04 /
-A1CH2O=A1+HCO +2.0400e+28 -4.5760e+00 +2.9200e+04 !! ref. G. da Silva, J.W. Bozzelli, J. Phys. Chem. A, 113 (2009), pp. 6979-6986
-PLOG / +1.0000e-02 +2.5700e+31 -6.2150e+00 +2.5760e+04 /
-PLOG / +1.0000e-01 +5.2700e+31 -6.1530e+00 +2.6880e+04 /
-PLOG / +1.0000e+00 +2.3700e+32 -6.0950e+00 +2.8810e+04 /
-PLOG / +1.0000e+01 +3.8200e+31 -5.6630e+00 +2.9840e+04 /
-PLOG / +1.0000e+02 +2.0400e+28 -4.5760e+00 +2.9200e+04 /
-A1CH2O+H=A1CHO+H2 1.330e+13 0.000 0.00 !! adopted from Cai's model, CH3O+R->CH2O+RH (x2/3)
-A1CH2O+O=A1CHO+OH 6.670e+12 0.000 0.00 !! adopted from Cai's model, CH3O+R->CH2O+RH (x2/3)
-A1CH2O+OH=A1CHO+H2O 3.330e+12 0.000 0.00 !! adopted from Cai's model, CH3O+R->CH2O+RH (x2/3)
-A1CH2O+O2=A1CHO+HO2 6.000e+10 +0.0e+00 +1.600e+03 !! ref. BOUNACEUR ET AL INT J CHEM KINET 37
-
-!!
-!! Benzaldehyde (A1CHO)
-!! A1CHO from LLNL model
-!!
-A1CHO=A1CO+H 8.00E+15 0.000 83700 !! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1-+HCO=A1CHO 5.00E+12 0.000 0.0
-A1CHO+O2=>A1CO+HO2 2.00E+13 0.000 40700 !! PRIVATE COMMUNICATION WITH BOZZELLI (ZHONG'S THESIS)
-!! ANALOGY TO CH3CHO+H=CH3CO+H2
-A1CHO+H=A1CO+H2 1.31E+05 2.580 1220
-!! CH3CHO+O=CH3CO+OH
-A1CHO+O=A1CO+OH 5.94E+12 0.000 1868
-!! CH3CHO+OH=CH3CO+H2O
-A1CHO+OH=A1CO+H2O 1.685E+12 0.000 -619
-!! CH3CHO+HO2=CH3CO+H2O2
-A1CHO+HO2=A1CO+H2O2 3.01E+12 0.000 11920
-A1CHO+CH3=A1CO+CH4 2.00E-06 5.600 1500
-!! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+C2H5=A1CO+C2H6 1.30E+12 0.000 7500
-!! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+A-C3H5=A1CO+C3H6 1.30E+12 0.000 11500
-!! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+I-C4H5=A1CO+C4H6 1.30E+12 0.000 11500
-!! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+N-C4H5=A1CO+C4H6 1.30E+12 0.000 7500
-A1CHO+C5H5=A1CO+C5H6 1.30E+11 0.000 11500 !! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+A1-=A1CO+A1 1.30E+11 0.000 11500 !! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+A1CH2=A1CO+A1CH3 1.30E+11 0.000 11500 !! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+A1O=A1CO+A1OH 1.30E+11 0.000 11500 !! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+OA1CH3=A1CO+HOA1CH3 1.30E+11 0.000 11500 !! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1CHO+H=A1+HCO 4.84E+07 1.760 4610 !! ref. Maffei Faravelli Cavallotti Pelucchi, Phys. Chem. Chem. Phys. 22 (2020) 20368-20387
-A1-+CH2O=A1CHO+H 2.91E+04 2.090 -411 !! KPS, ADDED FROM MEHL AROMATIC ON 06/08/2014
-A1-+CO=A1CO 3.40E+12 0.630 16900 !! A*2
-
-!!
-!! Cresol (HOA1CH3)
-!!
-
-OA1CH3+H(+M)=HOA1CH3(+M) +5.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. A1O, EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161; WKM ESTIMATED 0.5A_2E14
-LOW / +1.0000e+94 -2.1840e+01 +1.3880e+04 /
-TROE / +4.3000e-02 +3.0420e+02 +6.0000e+04 +5.8960e+03 /
-HOA1CH3+H=OA1CH3+H2 1.150e+14 0.000 12397.23 !! adopted from Cai's model
-HOA1CH3+O=OA1CH3+OH 2.810e+13 0.000 7351.82 !! adopted from Cai's model
-HOA1CH3+OH=OA1CH3+H2O 2.950e+06 2.000 -1312.14 !! adopted from Cai's model
-OA1CH3=>C5H4CH2+CO+H 2.900e+10 0.000 36424.47 !! adopted from Cai's model
-
-!#==========================================================================#
-!# #
-!# Toluene (A1CH3) oxidation END #
-!# #
-!#==========================================================================#
-
-
-
-!#==========================================================================#
-!# #
-!# Xylene (A1CH3CH3) oxidation BEGIN #
-!# #
-!#==========================================================================#
-
-!! The xylene chemistry is largly adopted from:
-!! Narayanaswamy, Blanquart, Pitsch
-!! Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-!! It includes a detailed discussion of the pathways below.
-
-!! o-, m-, p- isomers were lumped into A1CH3CH3 by Narayanaswamy
-!! thermodynamic properties of A1CH3CH3 are based upon those of
-!! the m-form
-
-A1CH3CH3(+M)=A1CH3CH2+H(+M) 2.7800e+15 0.170 91168.00 !! analogy A1CH3, ref. KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229
-LOW / +1.0000e+98 -2.2855e+01 +9.9882e+04 /
-TROE / +6.54719400e-002 +1.51125300E+001 +9.99999600E+009 +7.59612300E+007 /
-A1CH3CH3=A1CH3-+CH3 4.320e+29 -3.580 110164.91 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH3(+M)=A1CH3-+CH3(+M) 1.950e+27 -3.160 107447.00 !! analogy A1CH3, ref. KLIPPENSTEIN ET AL PROC. COMBUST. INST 31(2007) 221-229
-LOW / +1.0000e+98 -2.2966e+01 +1.2208e+05 /
-TROE / +7.05456200e-001 +9.99998900E+009 +4.59918e+02 +8.21393800E+009 /
-
-!! analogies to C3H8+O
-A1CH3CH3+H=A1CH3CH2+H2 1.290e+01 3.980 3384.32 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH3+O=A1CH3CH2+OH 2.360e+00 4.090 2545.41 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH3+OH=A1CH3CH2+H2O 3.540e+05 2.390 -602.29 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH3+O2=A1CH3CH2+HO2 4.360e+07 2.500 46044.46 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH3+HO2=A1CH3CH2+H2O2 1.870e+05 2.500 14684.51 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH3+CH3=A1CH3CH2+CH4 8.440e+14 0.000 22256.21 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-
-A1CH3CH3+H=A1CH3+CH3 1.732e+08 1.630 4179.00 !! A*2, ref. Maffei Faravelli Cavallotti Pelucchi, Phys. Chem. Chem. Phys. 22 (2020) 20368-20387, m-xylene
-A1CH3CH3+OH=HOA1CH3+CH3 1.570e+03 2.880 3221.80 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-
-A1C2H5CH3=A1CH3CH2+CH3 +5.010000e+26 -3.1700e+00 +7.8600e+04 !! A1C2H5=A1CH2+CH3
-PLOG / +3.9500e-02 +7.2300e+90 -2.2100e+01 +1.1600e+05 /
-PLOG / +1.9700e-01 +1.1600e+77 -1.8000e+01 +1.0900e+05 /
-PLOG / +1.0000e+00 +6.4100e+60 -1.3200e+01 +9.9400e+04 /
-PLOG / +1.0000e+02 +5.0100e+26 -3.1700e+00 +7.8600e+04 /
-A1C2H5CH3+H=A1C2H5+CH3 2.312e+15 0.000 8087.00 !! A*4, ref. YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265
-A1C2H5CH3+H=A1CH2CH2+CH4 9.660e-02 4.710 6211.76 !! analogy to C3H8+H=N-C3H7+H2
-A1C2H5CH3+O=A1C2H5+H+HCO 6.491e+06 2.151 9201.59 !! A1CH3
-
-A1CH3CH2=C5H4CH3+C2H2 8.200e+14 0.000 80676.39 !! path from Bournaceur et al. 2005, introduced by Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+H=A1CH3-+CH3 5.830e+67 -14.150 68329.35 !! analogy A1CH2+H=A1-+CH3, Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-PLOG / +3.9500e-02 +4.5000e+58 -1.1900e+01 +5.1860e+04 /
-PLOG / +1.3200e-01 +2.0300e+64 -1.3370e+01 +5.9520e+04 /
-PLOG / +1.0000e+00 +5.8300e+67 -1.4150e+01 +6.8330e+04 /
-PLOG / +1.0000e+01 +8.8500e+68 -1.4230e+01 +7.8410e+04 /
-A1CH3CH2+O=A1CH3CHO+H 4.370e+18 -1.340 1591.78 !! Branching ratio from A1CH2O decomposition, ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+O=A1CH3-+CH2O 5.990e+23 -2.470 16192.64 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+O=A1CH3+HCO 3.940e+22 -2.360 8152.49 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+OH=>A1CH3CHO+H2 2.000e+13 0.000 0.00 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+O2=A1CH3CHO+OH 1.380e+02 2.420 7440.25 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+O2=OA1CH3+CH2O 6.570e+03 1.870 5002.39 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+HO2=>A1CH3CHO+H+OH 2.280e+13 -0.310 -657.27 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+HO2=>A1CH3-+CH2O+OH 6.260e+18 -1.440 13943.59 !! A*2, ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+HO2=>A1CH3+HCO+OH 1.030e+17 -1.330 5903.44 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CH2+C3H3=>A2CH3+2H 4.320e+39 -7.740 23852.77 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-
-!!
-!! Tolualdehyde (A1CH3CHO) chemistry
-!!
-
-A1CH3CHO=A1CHOCH2+H 1.250e+18 -0.600 94787.28 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO=>A1-+CO+CH3 2.160e+29 -3.580 110164.91 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO=>A1CH3-+CO+H 2.100e+16 0.000 81739.96 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+H=A1CHOCH2+H2 6.470e+00 3.980 3384.32 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+O=A1CHOCH2+OH 1.180e+00 4.090 2545.41 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+OH=A1CHOCH2+H2O 1.770e+05 2.390 -602.29 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+O2=A1CHOCH2+HO2 2.180e+07 2.500 46044.46 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+HO2=A1CHOCH2+H2O2 9.330e+04 2.500 14684.51 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+CH3=A1CHOCH2+CH4 4.220e+14 0.000 22256.21 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+H=>A1CH3-+CO+H2 4.090e+09 1.160 2404.40 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+O=>A1CH3-+CO+OH 5.840e+12 0.000 1809.27 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+OH=>A1CH3-+CO+H2O 2.890e+08 1.350 -1572.66 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+O2=>A1CH3-+CO+HO2 1.200e+05 2.500 37554.97 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+HO2=>A1CH3-+CO+H2O2 4.090e+04 2.500 10203.15 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+CH3=>A1CH3-+CO+CH4 3.490e-08 6.210 1630.02 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+H=A1CH3+HCO 2.310e+06 2.170 4163.48 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+H=A1CHO+CH3 2.310e+06 2.170 4163.48 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+OH=HOA1CH3+HCO 7.830e+02 2.880 3221.80 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CH3CHO+OH=>A1O+H+CO+CH3 7.830e+02 2.880 3221.80 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-
-!!
-!! Tolualdehyde radical (A1CHOCH2) chemistry
-!!
-
-A1CHOCH2+O=A1CHOCHO+H 4.370e+18 -1.340 1591.78 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCH2+O=>A1-+CO+CH2O 5.990e+23 -2.470 16192.64 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCH2+O=A1CHO+HCO 1.970e+22 -2.360 8152.49 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCH2+OH=>A1CHOCHO+H2 2.000e+13 0.000 0.00 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCH2+O2=A1CHOCHO+OH 1.380e+02 2.420 7643.40 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCH2+HO2=>A1CHOCHO+OH+H 1.190e+09 1.030 -2249.04 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-
-!!
-!! Phthalaldehyde (A1CHOCHO) chemistry
-!!
-
-A1CHOCHO=>A1-+2CO+H 4.200e+16 0.000 81739.96 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898, analogy A1CHO, A*2
-A1CHOCHO+H=>A1CHO+CO+H 8.180e+09 1.160 2404.40 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898, analogy CH3CHO+H
-A1CHOCHO+O=>A1CHO+CO+O 1.170e+13 0.000 1809.27 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898, analgoy CH3CHO+O=>CH3+CO+OH
-A1CHOCHO+OH=>A1CHO+CO+OH 5.780e+08 1.350 -1572.66 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCHO+O2=>A1CHO+CO+O2 2.400e+05 2.500 37554.97 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCHO+HO2=>A1CHO+CO+HO2 8.180e+04 2.500 10203.15 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCHO+CH3=>A1CHO+CO+CH3 6.980e-08 6.210 1630.02 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCHO+H=A1CHO+HCO 4.620e+06 2.170 4163.48 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A1CHOCHO+OH=>A1O+H+CO+HCO 1.570e+03 2.880 3221.80 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-
-
-!#==========================================================================#
-!# #
-!# Xylene (A1CH3CH3) oxidation END #
-!# #
-!#==========================================================================#
-
-
-
-!#==========================================================================#
-!# #
-!# Ethylbenzene (A1C2H5) oxidation BEGIN #
-!# #
-!#==========================================================================#
-
-!! The ethylbenzene chemistry is based on:
-!! Narayanaswamy, Blanquart, Pitsch
-!! Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-!! Several updates were introduced by Langer, Mao, Pitsch 2022
-
-A1C2H5=A1CH2+CH3 +5.010000e+26 -3.1700e+00 +7.8600e+04 !! ref. YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265
-PLOG / +3.9500e-02 +1.45E+91 -2.2100e+01 +1.1600e+05 / !! A*2
-PLOG / +1.9700e-01 +2.32E+77 -1.8000e+01 +1.0900e+05 / !! A*2
-PLOG / +1.0000e+00 +1.28E+61 -1.3200e+01 +9.9400e+04 / !! A*2
-PLOG / +1.0000e+02 +1.00E+27 -3.1700e+00 +7.8600e+04 / !! A*2
-A1C2H5=A1CH2CH2+H +3.5900e+17 -5.6100e-01 +1.0500e+05 !! ref. YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265
-PLOG / +3.9500e-02 +1.2800e+117 -3.0000e+01 +1.5700e+05 /
-PLOG / +1.9700e-01 +2.1800e+101 -2.5100e+01 +1.5200e+05 /
-PLOG / +1.0000e+00 +4.7700e+76 -1.7800e+01 +1.3900e+05 /
-PLOG / +1.0000e+02 +3.5900e+17 -5.6100e-01 +1.0500e+05 /
-A1C2H5=A1CHCH3+H +6.1200e+16 -6.0000e-01 +8.9400e+04 !! ref. YUAN ET AL COMBUSTION AND FLAME 166(2016) 255-265
-PLOG / +3.9500e-02 +3.1300e+95 -2.4200e+01 +1.3400e+05 / !! with a higher forward rate coefficient the reverse rate would exceed the collision limit
-PLOG / +1.9700e-01 +1.2500e+80 -1.9600e+01 +1.2700e+05 / !! with a higher forward rate coefficient the reverse rate would exceed the collision limit
-PLOG / +1.0000e+00 +3.9500e+58 -1.3300e+01 +1.1500e+05 / !! with a higher forward rate coefficient the reverse rate would exceed the collision limit
-PLOG / +1.0000e+02 +6.1200e+14 -6.0000e-01 +9.9400e+04 / !! with a higher forward rate coefficient the reverse rate would exceed the collision limit
-
-A1-+C2H5=A1C2H5 1.780e+110 -29.291 44553.2 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-A1CH2+CH3=>A1CHCH3+H 1.730e+039 -7.231 35366.0 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-DUPLICATE
-A1CHCH3+H=>A1CH2+CH3 2.210e+039 -6.8522 24335.7 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-DUPLICATE
-A1CH2+CH3=>A1CH2CH2+H 6.348e+032 -5.1046 40697.1 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-DUPLICATE
-A1CH2CH2+H=>A1CH2+CH3 1.169e+031 -4.6094 14826.4 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-DUPLICATE
-A1CH2+CH3=A1-+C2H5 2.028e+033 -5.2232 40498.3 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-A1CHCH3+H=>A1-+C2H5 5.150e+024 -2.6808 29738.4 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-DUPLICATE
-A1-+C2H5=>A1CHCH3+H 6.584e+023 -3.2634 15168.0 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-DUPLICATE
-A1CH2CH2+H=>A1-+C2H5 6.974e+014 0.0003 17190.1 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-DUPLICATE
-A1-+C2H5=>A1CH2CH2+H 6.181e+015 -0.6985 17459.8 !! A. Matsugi and A. Miyoshi, Proc. Combust. Inst. 34 (2013), 269-277.
-DUPLICATE
-
-!! H-abstraction from ethylbenzene
-A1C2H5+H=A1+C2H5 2.3409e+07 1.850 3974.00 !! A*1.5, ref. Maffei Faravelli Cavallotti Pelucchi, Phys. Chem. Chem. Phys. 22 (2020) 20368-20387
-A1C2H5+OH=A1OH+C2H5 1.2528e+04 2.880 3221.80 !! A*4, adopted from Cai, analogy to A1CH3+OH=A1OH+CH3
-A1C2H5+H=A1CHCH3+H2 2.648e+07 2.0 5345.30 !! A*0.8, ref. D.L. Baulch, C.T. Bowman, C.J. Cobos, R.A. Cox, T.
- !! Just, J.A. Kerr, M.J. Pilling, D. Stocker, J. Troe, W. Tsang,
- !! R.W. Walker, J. Warnatz, J. Phys. Chem. Ref. Data 34(2005) 757-1397.
-A1C2H5+H=A1CH2CH2+H2 5.776e+08 1.5 7412.00 !! A*0.8, ref. D.L. Baulch, C.T. Bowman, C.J. Cobos, R.A. Cox, T.
- !! Just, J.A. Kerr, M.J. Pilling, D. Stocker, J. Troe, W. Tsang,
- !! R.W. Walker, J. Warnatz, J. Phys. Chem. Ref. Data 34(2005) 757-1397.
-A1C2H5+H=A1C2H5-+H2 2.00E+08 1.83443 14381.82396 !! A1CH3
-A1C2H5+O=A1CH2CH2+OH 1.9600e+00 4.090 2545.41 !! adopted from Cai, analogy to C3H8+O
-A1C2H5+O=A1C2H5-+OH 6.4910e+06 2.151 9201.59 !! !! A1CH3
-A1C2H5+O=OA1C2H5+H 1.6609e+07 1.800 3974.00 !! K1A PATHWAY RRKM HE BATH GAS TAATJES JPCA 114 (2010) 3355-3370
-PLOG / 1.00E+01 1.66E+07 1.800 3974 /
-PLOG / 5.00E+01 2.96E+10 0.910 6323 /
-PLOG / 5.00E+02 1.10E+12 0.470 8436 /
-A1C2H5+O=A1O+C2H5 4.0000e+013 0.000 +2.832000e+003 !!
-
-A1C2H5+OH=A1CH2CH2+H2O 8.0460e+05 2.010 365.68 !! adopted from Cai, analogy to C3H8+OH
-A1C2H5+OH=A1C2H5-+H2O 6.5730e+03 2.859 1326.0 !! A*0.7, A1CH3
-A1C2H5+OH=A1CHCH3+H2O 1.5510e+09 1.000 870.00 !! A*0.3, ERGUT ET AL COMBUSTION AND FLAME 144(2006) 757-772
-! determines ignition delay at high temperatures
-A1C2H5+HO2=A1CH2CH2+H2O2 3.2128e+04 2.600 13910.13 !! A*0.4, adopted from Cai, analogy to C3H8+HO2
-A1C2H5+HO2=A1C2H5-+H2O2 1.4409e+02 3.384 22595.30 !! A1CH3
-A1C2H5+HO2=A1CHCH3+H2O2 6.8000e+03 2.550 10114.00! !! ref. WALKER ?
-A1C2H5+CH3=A1CH2CH2+CH4 3.7659e-01 3.650 7153.44 !! A*0.5, adopted from Cai, analogy to C3H8+CH3
-A1C2H5+CH3=A1C2H5-+CH4 537.725 3.28445 14601.077 !! A1CH3,
-A1C2H5-+O2=OC6H4O+C2H5 2.3000e+15 0.000 9000.00 !! A1CH3, A/13, rate coefficient exceeded the collision limit at high temperatures, ref. BOUNACEUR ET AL INT J CHEM KINET 37
-
-A1C2H5-+O=OA1C2H5 1.000e+13 0.000 0.00 !!
-A1C2H5-+OH=OA1C2H5+H 3.000e+14 0.000 0.00 !!
-A1C2H5-+HO2=OA1C2H5+OH 3.000e+14 0.000 0.00 !!
-OA1C2H5=>A1CH3+CO+H 5.800e+10 0.000 36424.47 !! analogy to OA1CH3
-
-A1CH2CH2+H=A1C2H3+H2 2.000e+12 0.000 0.00 !! adopted from Cai, analogy to C2H5+H=C2H4+H2
-A1C2H5=A1C2H5-+H +5.5000e+38 -6.1800e+00 +1.3200e+05 !! as A1=A1-+H
-PLOG / +3.9500e-02 +1.350e+108 -2.5800e+01 +1.8200e+05 /
-PLOG / +1.0000e+00 +6.3100e+60 -1.2400e+01 +1.4800e+05 /
-PLOG / +1.0000e+01 +5.5000e+38 -6.1800e+00 +1.3200e+05 /
-
-A1CH2CH2+OH=A1C2H3+H2O 3.0125e+14 0.000 0.00 !! adopted from Cai, analogy N-C3H7+OH (adjusted to not exceed the collision limit)
-A1CH2CH2+CH3=A1C2H3+CH4 3.310e+12 0.000 -769.60 !! adopted from Cai, analogy N-C3H7+CH3
-A1CH2CH2+HO2=A1C2H3+H2O2 6.2000e+12 0.000 0.00 !! analogy to C2H5+HO2=C2H4+H2O2
-A1CHCH3+HO2=A1C2H3+H2O2 1.0000e+13 0.000 0.00 !! estimate
-A1CH2CH2+O=A1C2H3+OH 3.170e+12 0.030 -394.36 !! analogy to C2H5+O=C2H4+OH
-A1CH2CH2+O=A1CH2+CH2O 3.170e+13 0.030 -394.36 !! analogy to N-C3H7+O=C2H5+CH2O
-A1CH2CH2+O=A1CHO+CH3 3.170e+13 0.030 -394.36 !! adopted from Cai, analogy to C2H5+O
-
-! increases ignition delay at low temperatures (T<1000K) significantly if increased
-A1CH2CH2+O2=A1C2H3+HO2 +7.3700e+02 +2.7100e+00 +5.49647e+03 !! O2+N-C3H7=HO2+C3H6, ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +5.0500E+10 +2.0600e-02 +5.01905e+02 /
-PLOG / +1.0000e-01 +7.4700E+15 -1.4500e+00 +4.11290e+03 /
-PLOG / +1.0000e+00 +1.1800E+19 -2.3500e+00 +7.29953e+03 /
-PLOG / +1.0000e+01 +2.6300E+00 +3.4600e+00 +2.48117e+03 /
-PLOG / +1.0000e+02 +7.3700E+02 +2.7100e+00 +5.49647e+03 /
-A1CHCH3+O2=A1C2H3+HO2 2.06E+04 2.19 1.76E+04 !! analogy to A-C3H5+O2=A-C3H4+HO2
-PLOG / 0.01 6.250000E+02 2.62 16690.0/
-PLOG / 0.1 9.650000E+02 2.57 16800.0/
-PLOG / 1.0 2.060000E+04 2.19 17600.0/
-PLOG / 10.0 2.90000E+07 1.30 19830.0/
-A1CH2CH2+HO2=>A1CH2+CH2O+OH 7.000E+12 0.000 -999.04 !! analogy with N-C3H7+HO2
-A1CHCH3+HO2=>A1CH2+CH2O+OH +1.6400e+04 +2.7400e+00 +1.1444e+03 !! ref. ANOLOGY WITH A-C3H5+HO2
-PLOG / +1.0000e-02 +1.0200e+13 -1.5800e-01 -1.4170e+03 /
-PLOG / +1.0000e-01 +4.9800e+14 -6.4200e-01 -3.4910e+02 /
-PLOG / +1.0000e+00 +7.7700e+17 -1.5200e+00 +2.3792e+03 /
-PLOG / +1.0000e+01 +2.9300e+15 -6.8400e-01 +3.6153e+03 /
-
-!! Low Temperature Chemistry taken by analogy to N-C3H7+O2, DeSain, Klippenstein, Miller, Taatjes 2003
-!! A discussion of these pathways can be found in:
-!! Narayanaswamy, Blanquart, Pitsch
-!! Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-
-A1CH2CH2+O2=C8H9O2 +2.07001e+16 -1.3000e+00 +8.03419e+02 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +9.2000e+08 +4.0500e-01 -4.39865e+03 / !! bad activation energy
-PLOG / +1.0000e-01 +1.45001e+14 -9.8400e-01 -1.7108e+03 /
-PLOG / +1.0000e+00 +2.09001e+13 -4.9900e-01 -9.38423e+02 /
-PLOG / +1.0000e+01 +1.15001e+20 -2.4200e+00 +2.45126e+03 /
-PLOG / +1.0000e+02 +2.07001e+16 -1.3000e+00 +8.03419e+02 /
-A1CHCH3+O2=C8H9O2 +2.07001e+16 -1.3000e+00 +8.03419e+02 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +9.2000e+08 +4.0500e-01 -4.39865e+03 / !! bad activation energy
-PLOG / +1.0000e-01 +1.45001e+14 -9.8400e-01 -1.7108e+03 /
-PLOG / +1.0000e+00 +2.09001e+13 -4.9900e-01 -9.38423e+02 /
-PLOG / +1.0000e+01 +1.15001e+20 -2.4200e+00 +2.45126e+03 /
-PLOG / +1.0000e+02 +2.07001e+16 -1.3000e+00 +8.03419e+02 /
-A1CH2CH2+O2=>A1CH2+HCO+OH 3.880E+04 1.840 -578.39 !! adopted from Cai, analogy to O2+N-C3H7, aldehydes lumped into A1CH2+HCO, used for simplicity
-A1CHCH3+O2=>A1CH2+HCO+OH 2.586E+03 1.840 -578.39 !! A/15 analogy to A1CH2CH2+O2=>A1CH2+HCO+OH, this is very crude and should be improved in future work
-C8H9O2=>HO2+A1C2H3 2.260e+32 -6.220 +3.79482e+04 !! ref. C. FRANKLIN GOLDSMITH, W.H. GREEN, S.J. KLIPPENSTEIN, J. PHYS. CHEM. A. 116, 2012, 3325-3346
-PLOG / +1.0000e-02 +4.3000e+53 -1.4000e+01 +3.9526e+04 /
-PLOG / +1.0000e-01 +9.5200e+57 -1.5000e+01 +4.26843e+04 /
-PLOG / +1.0000e+00 +7.9000e+33 -7.0300e+00 +3.65435e+04 /
-PLOG / +1.0000e+01 +2.5500e+16 -1.2200e+00 +3.24803e+04 /
-PLOG / +1.0000e+02 +2.2600e+32 -6.2200e+00 +3.79482e+04 /
-C8H9O2=>A1CH2+HCO+OH 1.230e+13 -1.120 27014.82 !! adopted from Cai, analogy to O2+NXC3, used for simplicity
-C8H9O2=>C8H8OOH 5.450e-02 3.570 16097.04 !! adopted from Cai, analogy to O2+NXC3, used for simplicity
-C8H8OOH+O2=>OC8H7OOH+OH 1.000e+11 0.000 0.00 !! adopted from Cai, analogy to O2+NXC3, used for simplicity
-OC8H7OOH=>A1-+CH2O+CO+OH 6.300e+14 0.000 43044.93 !! adopted from Cai, analogy to O2+NXC3, used for simplicity
-
-
-!#==========================================================================#
-!# #
-!# Ethylbenzene (A1C2H5) oxidation END #
-!# #
-!#==========================================================================#
-
-!#==========================================================================#
-!# #
-!# Styrene (A1C2H3) oxidation BEGIN #
-!# #
-!#==========================================================================#
-
-!!
-!! unimolecular decomposition
-!!
-
-!! alpha channel
-A1C2H3=A1CCH2+H 7.9242295E+020 -1.3715503E+000 1.0755058E+005 !! kinf Sikes et al, PCCP 2021 DOI https://doi.org/10.1039/D1CP02437J
- PLOG / 7.8947368E-002 3.8716201E+163 -4.0885503E+001 2.2637332E+005 /!! 60 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j, T^-40
- PLOG / 1.5789474E-001 2.6739968E+145 -3.5823477E+001 2.1179433E+005 /!! 120 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 3.1578947E-001 1.9256457E+126 -3.0524127E+001 1.9564600E+005 /!! 240 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+000 1.4841760E+106 -2.4915160E+001 1.7956276E+005 /!! 1 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+001 1.0451553E+087 -1.9449095E+001 1.6720642E+005 /!! 10 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+002 1.1010066E+058 -1.1451101E+001 1.4262497E+005 /!! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-A1C2H3=A1CHCH+H 1.4233227E+065 -1.3175940E+001 1.5616637E+005 !! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 3.7624280E+170 -4.2738833E+001 2.3679157E+005 /!! 60 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.5789474E-001 5.2864348E+151 -3.7472570E+001 2.2177561E+005 /!! 120 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 3.1578947E-001 2.1507823E+132 -3.2089250E+001 2.0563661E+005 /!! 240 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+000 5.4501136E+112 -2.6591610E+001 1.9053092E+005 /!! 1 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+001 1.4349697E+095 -2.1494259E+001 1.8081493E+005 /!! 10 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+002 1.4233227E+065 -1.3175940E+001 1.5616637E+005 /!! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-! ortho
-A1C2H3=A1C2H3-+H 8.7595878E+065 -1.3574571E+001 1.5703917E+005 !! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 2.4220866E+122 -2.9868169E+001 1.9037573E+005 /!! 60 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.5789474E-001 1.7595321E+121 -2.9417662E+001 1.9204688E+005 /!! 120 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 3.1578947E-001 1.7392645E+118 -2.8470773E+001 1.9178967E+005 /!! 240 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+000 2.0760825E+112 -2.6663310E+001 1.9023238E+005 /!! 1 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+001 2.4459649E+095 -2.1743957E+001 1.8110373E+005 /!! 10 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+002 8.7595878E+065 -1.3574571E+001 1.5703917E+005 /!! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! DUPLICATE
-!! ! meta
-!! A1C2H3=A1C2H3-+H 1.6516359E+066 -1.3651977E+001 1.5704740E+005 !! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 7.8947368E-002 1.2760126E+114 -2.7623689E+001 1.8222416E+005 /!! 60 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 1.5789474E-001 1.0780869E+115 -2.7738724E+001 1.8574799E+005 /!! 120 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 3.1578947E-001 9.5587712E+114 -2.7592713E+001 1.8832099E+005 /!! 240 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 1.0000000E+000 1.9693546E+112 -2.6659326E+001 1.8996346E+005 /!! 1 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 1.0000000E+001 3.3840982E+095 -2.1785251E+001 1.8097509E+005 /!! 10 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 1.0000000E+002 1.6516359E+066 -1.3651977E+001 1.5704740E+005 /!! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! DUPLICATE
-!! ! para
-!! A1C2H3=A1C2H3-+H 1.6331813E+066 -1.3777929E+001 1.5810241E+005 !! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 7.8947368E-002 7.4111571E+113 -2.7700413E+001 1.8281413E+005 /!! 60 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 1.5789474E-001 6.9311659E+114 -2.7826037E+001 1.8639811E+005 /!! 120 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 3.1578947E-001 6.8979445E+114 -2.7692214E+001 1.8903978E+005 /!! 240 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 1.0000000E+000 1.7148533E+112 -2.6778556E+001 1.9079936E+005 /!! 1 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 1.0000000E+001 3.8595909E+095 -2.1931570E+001 1.8201295E+005 /!! 10 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! PLOG / 1.0000000E+002 1.6331813E+066 -1.3777929E+001 1.5810241E+005 /!! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-!! DUPLICATE
-A1C2H3=A1-+C2H3 2.9176053E+066 -1.3620334E+001 1.5650688E+005
- PLOG / 7.8947368E-002 4.8452574E+170 -4.2819230E+001 2.3677973E+005 /!! 60 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j, T^-43
- PLOG / 1.5789474E-001 1.0012251E+152 -3.7600952E+001 2.2187509E+005 /!! 120 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 3.1578947E-001 5.2574654E+132 -3.2250596E+001 2.0578638E+005 /!! 240 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+000 1.4683197E+113 -2.6770182E+001 1.9060743E+005 /!! 1 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+001 4.1357575E+095 -2.1694923E+001 1.8062199E+005 /!! 10 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+002 2.9176053E+066 -1.3620334E+001 1.5650688E+005 /!! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-
-A1C2H3=A1+H2C2 1.1227809E+015 -2.9419905E-001 9.7947579E+004 !! kinf Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 4.2732035E+155 -3.9123281E+001 2.1688137E+005 /!! 60 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j, T^-39
- PLOG / 1.5789474E-001 9.3911357E+137 -3.4209271E+001 2.0261113E+005 /!! 120 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 3.1578947E-001 1.0109065E+119 -2.8968647E+001 1.8644971E+005 /!! 240 Torr Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+000 3.0735795E+099 -2.3269117E+001 1.6964552E+005 /!! 1 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+001 1.4775882E+078 -1.7522335E+001 1.5545888E+005 /!! 10 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 1.0000000E+002 4.1855278E+049 -9.6636659E+000 1.3078658E+005 /!! 100 atm Sikes et al, PCCP 2021 10.1039/d1Cp02437j
-
-
-N-C4H5+A-C3H4=A1CH3+H 2.00e+11 0.0 3700.0 !! Benzene oxidation&Mallard et al. (1998);
-N-C4H5+P-C3H4=A1CH3+H 6.32e+11 0.0 3700.0 !! Benzene oxidation&Mallard et al. (1998);
-C3H3+C4H6=A1CH3+H 1.93E+46 -10.556 36344.0 !! Kung Wang; 01-30-15; 8.3E-01 atm N2; 500-2000K; 14% err
-!!cC5H5+C3H3 PES*******!!!
-!! Taken From: Sandeep Sharma, Michael R. Harper, William H. Green, Combustion and Flame 157 (2010) 1331-1345
-!! Modeling of 1,3-hexadiene, 2,4-hexadiene and 1,4-hexadiene-doped methane flames: Flame modeling, benzene and styrene formation
-! Refitted in T=500-1500K using the thermo data (by CBS-QB3) provided by the literature--Kun Nov. 26, 2014
-C5H5+C3H3=YMN 5.8610E+26 -3.758 12528
-C5H5+C3H3=C5H4CHCHCH2 9.6510E+28 -3.691 34605
-C5H5+C3H3=A1C2H3 3.0780E+27 -3.310 44082
-YMN=C5H4CHCHCH2 2.7230E+38 -7.560 63535
-YMN=A1C2H3 2.7230E+38 -6.992 89474
-C5H4CHCHCH2=A1C2H3 8.6840E+36 -6.807 93070
-C5H4CHCHCH2+H=A1C2H3+H 2.7230E+38 -6.654 22277
-!!End of cC5H5+C3H3 PES*******!!!
-
-!!
-!! H-abstraction and some global steps that produce A1CH2
-!!
-
-A1C2H3+OH=A1CH2+CH2O 2.7600e+13 -5.0000e-01 +1.14551e+04 !! analogy with C2H4+OH=CH3+CH2O (which is used for C4H6+OH=A-C3H5+CH2O)
-PLOG / +1.0000e-02 +5.3500e+00 +2.9200e+00 -1.7327e+03 /
-PLOG / +2.5000e-02 +3.1900e+01 +2.7100e+00 -1.1723e+03 /
-PLOG / +1.0000e-01 +5.5500e+02 +2.3600e+00 -1.8080e+02 /
-PLOG / +1.0000e+00 +1.7800e+05 +1.6800e+00 +2.0605e+03 /
-PLOG / +1.0000e+01 +2.3700e+09 +5.6000e-01 +6.0067e+03 /
-PLOG / +1.0000e+02 +2.7600e+13 -5.0000e-01 +1.14551e+04 /
-!!A1C2H3+OH=C2H3+A1OH 1.0892e+03 2.880 3221.80 !! A*0.7, adopted from Cai's model
-A1C2H3+OH=C2H3+A1OH 7.780e+02 2.880 3221.80 !! A*0.5, adopted from Cai's model
-A1C2H3+OH=A1CHCH+H2O 3.060e+05 2.070 1905.53 !! A*0.2, analogy with C4H6+OH=N-C4H5+H2O
-DUPLICATE
-A1C2H3+OH=A1CHCH+H2O 6.980e+05 2.040 4291.92 !! A*0.2, analogy with C4H6+OH=N-C4H5+H2O
-DUPLICATE
-A1C2H3+OH=A1CHO+CH3 1.880e+36 -7.800 7060.23 !! adopted from Cai's model
-A1C2H3+OH=A1C2H3-+H2O 1.643e+03 2.859 1326.0 !! A*0.25, analogy to A1CH3+OH=A1CH3-+H2O
-
-A1C2H3+O=A1C2H3-+OH 3.245e+06 2.151 9201.59 !! A*0.5, analogy to A1CH3+O=A1CH3-+OH
-
-!!
-!! global reactions with assumed products to match experimental measurements
-!!
-!! chain branching pathways
-A1C2H3+O=A1O+C2H3 7.500e+12 0.000 2832.00 !! total rate coefficient estimate from Lindstedt et al., Faraday Discuss., 2002,119, 409-432
-A1C2H3+O=A1-+CH2CHO 7.500e+12 0.000 2832.00 !!
-!! chain terminating pathways
-A1C2H3+O=A1CH3+CO 7.500e+12 0.000 2832.00 !! producing CO in analogy to A1
-A1C2H3+O=A1+HCCOH 7.500e+12 0.000 2832.00 !!
-A1C2H3+O=C7H6+CH2O 2.500e+12 0.000 2832.00 !!
-
-A1C2H3+CH3=A1CHCH+CH4 1.95113e+02 +2.9470e+00 +1.5148e+04 !! A*0.2, analogy to A-C3H4+CH3=C3H3+CH4
-DUPLICATE
-A1C2H3+CH3=A1CHCH+CH4 8.12970e-07 +4.4170e+00 +8.8358e+03 !! A*0.2, analogy to A-C3H4+CH3=C3H3+CH4
-DUPLICATE
-A1C2H3+CH3=A1C2H3-+CH4 2.6886e+02 3.284 14601.08 !! A*0.5, analogy to A1CH3+CH3=A1CH3-+CH4
-
-A1C2H3+O2=A1CHCH+HO2 8.0000e+10 0.000 +6.2270e+04 !! A*0.2, analogy to C4H6+O2=N-C4H5+HO2
-!!A1C2H3+O2=A1C2H3-+HO2 6.6800e+06 2.361 53670.7 !! A*0.5, analogy to A1CH3+O2=A1CH3-+HO2
-A1C2H3+O2=A1C2H3-+HO2 4.5000e+14 0.000 68274
-
-!! A1CCH2 formation
-!!
-A1C2H3+O2=A1CCH2+HO2 2.0000e+13 0.000 57900.00 !! BOUNACEUR ET AL INT J CHEM KINET 37: 25-49, 2005
-A1C2H3+OH=A1CCH2+H2O 1.0200e+07 1.587 220.30 !! A/6, for hydrogen sides+steric reasons, analogy to A1CH3+OH=A1CH2+H2O
-A1C2H3+O=A1CCH2+OH 8.1900E+07 1.635 3795.67 !! A/6, for hydrogen sides+steric reasons, analogy to A1CH3+O=A1CH2+OH
-A1C2H3+CH3=A1CCH2+CH4 0.4263933333 3.80712 7395.74303 !! A/6, for hydrogen sides+steric reasons, analogy to A1CH3+CH3=A1CH2+CH4
-
-A1C2H3+H=A1CCH2+H2 6.135e+03 2.857 8000.36 !! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j (alpha)
-A1C2H3+H=A1CHCH+H2 3.876e+05 2.474 12238.443 !! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j (beta)
-A1C2H3+H=A1C2H3-+H2 1.000e+08 1.83443 14381.82396 !! A*0.5, analogy to A1CH3+H=A1CH3-+H2
-
-!! isomerization of styryl radicals
-A1CHCH=A1CCH2 1.0834728E+045 -1.0030000E+001 5.3319982E+004 ! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j, branching ratio from 10.1021/ja0301121
- PLOG / 3.9473684E-002 1.0834728E+045 -1.0030000E+001 5.3319982E+004 /
- PLOG / 1.0000000E+000 5.8555331E+032 -5.9800000E+000 5.0309983E+004 /
- PLOG / 1.0000000E+001 8.7633828E+030 -5.2200000E+000 5.1519983E+004 /
- PLOG / 1.0000000E+002 4.8198604E+023 -2.9700000E+000 4.8769984E+004 /
-A1CCH2+H=A1CHCH+H 4.5903093E+053 -9.8878010E+000 8.5516812E+004 ! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 3.3656857E+050 -9.7080344E+000 5.1976059E+004 /
- PLOG / 1.5789474E-001 3.0402888E+056 -1.1250288E+001 6.0148869E+004 /
- PLOG / 3.1578947E-001 9.1311774E+061 -1.2657644E+001 6.8129140E+004 /
- PLOG / 1.0000000E+000 4.2229400E+069 -1.4598854E+001 8.0532864E+004 /
- PLOG / 1.0000000E+001 9.7381441E+072 -1.5254930E+001 9.4706801E+004 /
- PLOG / 1.0000000E+002 4.5903093E+053 -9.8878010E+000 8.5516812E+004 /
-A1CCH2+H=A1C2H3-+H 1.6110519E+053 -9.8673292E+000 8.4915398E+004 ! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 3.0530124E+051 -1.0064121E+001 5.2747111E+004 /
- PLOG / 1.5789474E-001 2.1867224E+057 -1.1578646E+001 6.0851287E+004 /
- PLOG / 3.1578947E-001 4.8461454E+062 -1.2950092E+001 6.8725695E+004 /
- PLOG / 1.0000000E+000 1.3072163E+070 -1.4828163E+001 8.0924701E+004 /
- PLOG / 1.0000000E+001 9.0313528E+072 -1.5344821E+001 9.4581936E+004 /
- PLOG / 1.0000000E+002 1.6110519E+053 -9.8673292E+000 8.4915398E+004 /
-A1CCH2+H=A1-+C2H3 1.4679714E+056 -1.0408780E+001 8.5850987E+004 ! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 1.4226959E+057 -1.1360008E+001 5.5799769E+004 /
- PLOG / 1.5789474E-001 4.6450223E+063 -1.3046141E+001 6.4678152E+004 /
- PLOG / 3.1578947E-001 2.0350948E+069 -1.4491516E+001 7.2971534E+004 /
- PLOG / 1.0000000E+000 4.0929218E+076 -1.6326711E+001 8.5238126E+004 /
- PLOG / 1.0000000E+001 3.6655491E+077 -1.6326701E+001 9.7226197E+004 /
- PLOG / 1.0000000E+002 1.4679714E+056 -1.0408780E+001 8.5850987E+004 /
-
-
-! alpha to phenyl
-A1CHCH+H=A1-+C2H3 1.4679714E+056 -1.0408780E+001 8.5850987E+004 !! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j, analogy to A1CCH2+H
- PLOG / 7.8947368E-002 1.4226959E+057 -1.1360008E+001 5.5799769E+004 /
- PLOG / 1.5789474E-001 4.6450223E+063 -1.3046141E+001 6.4678152E+004 /
- PLOG / 3.1578947E-001 2.0350948E+069 -1.4491516E+001 7.2971534E+004 /
- PLOG / 1.0000000E+000 4.0929218E+076 -1.6326711E+001 8.5238126E+004 /
- PLOG / 1.0000000E+001 3.6655491E+077 -1.6326701E+001 9.7226197E+004 /
- PLOG / 1.0000000E+002 1.4679714E+056 -1.0408780E+001 8.5850987E+004 /
-! ortho only
-A1C2H3-+H=A1-+C2H3 1.4679714E+056 -1.0408780E+001 8.5850987E+004 !! analogy with A1CHCH+H=A1-+C2H3
- PLOG / 7.8947368E-002 1.4226959E+057 -1.1360008E+001 5.5799769E+004 /
- PLOG / 1.5789474E-001 4.6450223E+063 -1.3046141E+001 6.4678152E+004 /
- PLOG / 3.1578947E-001 2.0350948E+069 -1.4491516E+001 7.2971534E+004 /
- PLOG / 1.0000000E+000 4.0929218E+076 -1.6326711E+001 8.5238126E+004 /
- PLOG / 1.0000000E+001 3.6655491E+077 -1.6326701E+001 9.7226197E+004 /
- PLOG / 1.0000000E+002 1.4679714E+056 -1.0408780E+001 8.5850987E+004 /
-! alpha to benzene
-A1CCH2+H=A1+H2C2 1.9223867E+049 -9.0218860E+000 7.5910646E+004 !! analogy, ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 3.4917669E+063 -1.3485037E+001 5.9167543E+004 /
- PLOG / 1.5789474E-001 1.1750140E+068 -1.4634916E+001 6.6325170E+004 /
- PLOG / 3.1578947E-001 5.9088622E+071 -1.5559479E+001 7.2858019E+004 /
- PLOG / 1.0000000E+000 3.6438306E+076 -1.6725140E+001 8.2758789E+004 /
- PLOG / 1.0000000E+001 3.9100522E+073 -1.5694055E+001 9.0689051E+004 /
- PLOG / 1.0000000E+002 1.9223867E+049 -9.0218860E+000 7.5910646E+004 /
-A1CHCH+H=A1+H2C2 1.9223867E+049 -9.0218860E+000 7.5910646E+004 ! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j, Analogy: k(A1CCH2+H=Benzene+CH2C)
- PLOG / 7.8947368E-002 3.4917669E+063 -1.3485037E+001 5.9167543E+004 /
- PLOG / 1.5789474E-001 1.1750140E+068 -1.4634916E+001 6.6325170E+004 /
- PLOG / 3.1578947E-001 5.9088622E+071 -1.5559479E+001 7.2858019E+004 /
- PLOG / 1.0000000E+000 3.6438306E+076 -1.6725140E+001 8.2758789E+004 /
- PLOG / 1.0000000E+001 3.9100522E+073 -1.5694055E+001 9.0689051E+004 /
- PLOG / 1.0000000E+002 1.9223867E+049 -9.0218860E+000 7.5910646E+004 /
-! ortho to benzene
-A1C2H3-+H=A1+H2C2 1.9223867E+049 -9.0218860E+000 7.5910646E+004 !! analogy, ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 3.4917669E+063 -1.3485037E+001 5.9167543E+004 /
- PLOG / 1.5789474E-001 1.1750140E+068 -1.4634916E+001 6.6325170E+004 /
- PLOG / 3.1578947E-001 5.9088622E+071 -1.5559479E+001 7.2858019E+004 /
- PLOG / 1.0000000E+000 3.6438306E+076 -1.6725140E+001 8.2758789E+004 /
- PLOG / 1.0000000E+001 3.9100522E+073 -1.5694055E+001 9.0689051E+004 /
- PLOG / 1.0000000E+002 1.9223867E+049 -9.0218860E+000 7.5910646E+004 /
-
-A1C2H+H=A1CCH2 2.3900000E+044 -8.8000000E+000 2.7100000E+004 ! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j, Analogy: k(A1C2H+H=A1CHCH)
-!! PLOG / 3.9473684E-002 3.1000000E+068 -1.6790000E+001 3.0930000E+004 /
-!! PLOG / 1.0000000E+000 1.5900000E+062 -1.4480000E+001 3.1760000E+004 /
-!! PLOG / 1.0000000E+001 1.7400000E+051 -1.1040000E+001 2.8020000E+004 /
-!! PLOG / 1.0000000E+002 2.3900000E+044 -8.8000000E+000 2.7100000E+004 /
-PLOG / 3.9473684E-002 1.5500E+68 -1.6790000E+001 3.0930000E+004 / !! A*0.5
-PLOG / 1.0000000E+000 7.9500E+61 -1.4480000E+001 3.1760000E+004 / !! A*0.5
-PLOG / 1.0000000E+001 8.7000E+50 -1.1040000E+001 2.8020000E+004 / !! A*0.5
-PLOG / 1.0000000E+002 1.1950E+44 -8.8000000E+000 2.7100000E+004 / !! A*0.5
-
-A1-+C2H2=A1CCH2 2.7500000E+069 -1.7460000E+001 2.8430000E+004 ! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j Estimate: k(C6H5+C2H2=A1CHCH)
- PLOG / 3.9473684E-002 2.7500000E+069 -1.7460000E+001 2.8430000E+004 /
- PLOG / 1.0000000E+000 1.9100000E+061 -1.4550000E+001 2.8610000E+004 /
- PLOG / 1.0000000E+001 1.2200000E+050 -1.1010000E+001 2.4920000E+004 /
- PLOG / 1.0000000E+002 1.1100000E+043 -8.7000000E+000 2.4030000E+004 /
-
-A1CHCH+O=A1CH2+CO 1.030e+13 0.210 -427.82 !! analogy to C2H3+O
-A1CCH2+O2=A1CO+CH2O 9.27E+21 -2.740 9364 !! T-C3H5+O2=CH3CO+CH2O
-!! PLOG / 1.00E-02 4.13E+20 -2.570 2366 / !!
-!! PLOG / 1.00E-01 5.55E+20 -2.610 2458 / !!
-!! PLOG / 3.16E-01 2.55E+21 -2.790 2974 / !!
-!! PLOG / 1.00E+00 9.03E+22 -3.210 4296 / !!
-!! PLOG / 3.16E+00 7.37E+24 -3.730 6259 / !!
-!! PLOG / 1.00E+01 1.36E+25 -3.760 7614 / !!
-!! PLOG / 3.16E+01 9.70E+24 -3.660 9232 / !!
-!! PLOG / 1.00E+02 9.27E+21 -2.740 9364 / !!
-
-PLOG / 1.00E-02 1.239E+20 -2.570 2366 / !! A*0.3
-PLOG / 1.00E-01 1.665E+20 -2.610 2458 / !! A*0.3
-PLOG / 3.16E-01 7.650E+20 -2.790 2974 / !! A*0.3
-PLOG / 1.00E+00 2.709E+22 -3.210 4296 / !! A*0.3
-PLOG / 3.16E+00 2.211E+24 -3.730 6259 / !! A*0.3
-PLOG / 1.00E+01 4.080E+24 -3.760 7614 / !! A*0.3
-PLOG / 3.16E+01 2.910E+24 -3.660 9232 / !! A*0.3
-PLOG / 1.00E+02 2.781E+21 -2.740 9364 / !! A*0.3
-
-
-A1CCH2+O=A1-+CH2CO 1.60E+13 0.000 0.0 !! P. DIEVART, P. DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-A1CCH2+OH=A1C2H+H2O 2.00E+13 0.000 0.0 !! MARINOV 1996
-A1CCH2+H=A1C2H+H2 8.8401933E+072 -1.5385576E+001 1.1765950E+005 !! ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 1.2813858E+062 -1.3418193E+001 6.0204084E+004 /
- PLOG / 1.5789474E-001 2.4419507E+067 -1.4767015E+001 6.8327525E+004 /
- PLOG / 3.1578947E-001 3.9926004E+072 -1.6090268E+001 7.6756730E+004 /
- PLOG / 1.0000000E+000 4.7519895E+081 -1.8381317E+001 9.2137471E+004 /
- PLOG / 1.0000000E+001 1.9657529E+092 -2.0882288E+001 1.1899810E+005 /
- PLOG / 1.0000000E+002 8.8401933E+072 -1.5385576E+001 1.1765950E+005 /
-A1CHCH+H=A1C2H+H2 8.8401933E+072 -1.5385576E+001 1.1765950E+005 !! analogy to A1CCH2+H, ref. Sikes et al, PCCP 2021 10.1039/d1Cp02437j
- PLOG / 7.8947368E-002 1.2813858E+062 -1.3418193E+001 6.0204084E+004 /
- PLOG / 1.5789474E-001 2.4419507E+067 -1.4767015E+001 6.8327525E+004 /
- PLOG / 3.1578947E-001 3.9926004E+072 -1.6090268E+001 7.6756730E+004 /
- PLOG / 1.0000000E+000 4.7519895E+081 -1.8381317E+001 9.2137471E+004 /
- PLOG / 1.0000000E+001 1.9657529E+092 -2.0882288E+001 1.1899810E+005 /
- PLOG / 1.0000000E+002 8.8401933E+072 -1.5385576E+001 1.1765950E+005 /
-A1CHCH+OH=A1C2H+H2O 2.500e+12 0.000 0.00
-A1CHCH+O2=A1C2H+HO2 +1.0600e+17 -1.4500e+00 +1.2230e+04 !! analogy C2H3+O2=C2H2+HO2
-PLOG / +1.0000e-02 +1.0800e+07 +1.2800e+00 +3.3220e+03 /
-PLOG / +1.0000e-02 +4.7600e+01 +2.7500e+00 -7.9640e+02 /
-PLOG / +1.0000e-01 +7.7500e+06 +1.3300e+00 +3.2160e+03 /
-PLOG / +1.0000e-01 +5.1600e+01 +2.7300e+00 -7.6830e+02 /
-PLOG / +3.1600e-01 +1.2100e+07 +1.2700e+00 +3.3110e+03 /
-PLOG / +3.1600e-01 +5.5500e+01 +2.7300e+00 -6.5850e+02 /
-PLOG / +1.0000e+00 +2.1500e+07 +1.1900e+00 +3.3670e+03 /
-PLOG / +1.0000e+00 +4.6000e+01 +2.7600e+00 -4.9280e+02 /
-PLOG / +3.1600e+00 +1.1300e+08 +1.0000e+00 +3.6950e+03 /
-PLOG / +3.1600e+00 +3.7500e+00 +3.0700e+00 -6.0100e+02 /
-PLOG / +1.0000e+01 +1.3100e+11 +1.2000e-01 +5.8720e+03 /
-PLOG / +1.0000e+01 +5.4800e+00 +3.0700e+00 +8.5700e+01 /
-PLOG / +3.1600e+01 +1.1900e+09 +8.2000e-01 +5.6170e+03 /
-PLOG / +3.1600e+01 +4.4700e+08 +0.0000e+00 +9.5500e+02 /
-PLOG / +1.0000e+02 +1.0600e+17 -1.4500e+00 +1.2230e+04 /
-PLOG / +1.0000e+02 +2.0200e+01 +2.9400e+00 +1.8470e+03 /
-A1CHCH+O2=>A1CH2+CO+O +9.2700e+25 -3.8000e+00 +1.3910e+04 !! analogy C2H3+O2=CH2CHO+O
-PLOG / +1.0000e-02 +7.1600e+20 -2.6700e+00 +6.7420e+03 /
-PLOG / +1.0000e-02 +1.2400e+10 +6.2000e-01 -2.7760e+02 /
-PLOG / +1.0000e-01 +7.0200e+20 -2.6700e+00 +6.7130e+03 /
-PLOG / +1.0000e-01 +1.2900e+10 +6.2000e-01 -2.4770e+02 /
-PLOG / +3.1600e-01 +8.9700e+20 -2.7000e+00 +6.7240e+03 /
-PLOG / +3.1600e-01 +1.5100e+10 +6.0000e-01 -1.6250e+02 /
-PLOG / +1.0000e+00 +6.4500e+20 -2.6500e+00 +6.4890e+03 /
-PLOG / +1.0000e+00 +1.8400e+10 +5.8000e-01 +3.8400e+01 /
-PLOG / +3.1600e+00 +4.0900e+20 -2.5300e+00 +6.4060e+03 /
-PLOG / +3.1600e+00 +8.8600e+09 +6.7000e-01 +2.4800e+02 /
-PLOG / +1.0000e+01 +1.6000e+23 -3.2200e+00 +8.6970e+03 /
-PLOG / +1.0000e+01 +6.6700e+09 +7.2000e-01 +7.7810e+02 /
-PLOG / +3.1600e+01 +2.8500e+25 -3.7700e+00 +1.1530e+04 /
-PLOG / +3.1600e+01 +1.4300e+09 +9.2000e-01 +1.2190e+03 /
-PLOG / +1.0000e+02 +9.2700e+25 -3.8000e+00 +1.3910e+04 /
-PLOG / +1.0000e+02 +7.1400e+07 +1.2800e+00 +1.4010e+03 /
-A1CHCH+O2=A1CHO+HCO +3.0300e+33 -6.2800e+00 +1.6000e+04 !! analogy C2H3+O2
-PLOG / +1.0000e-02 +2.7700e+36 -7.6000e+00 +1.2640e+04 /
-PLOG / +1.0000e-02 +5.0400e+15 -1.2800e+00 +5.1530e+02 /
-PLOG / +1.0000e-01 +2.7000e+36 -7.6000e+00 +1.2610e+04 /
-PLOG / +1.0000e-01 +5.1000e+15 -1.2800e+00 +5.1300e+02 /
-PLOG / +3.1600e-01 +2.1700e+36 -7.5700e+00 +1.2490e+04 /
-PLOG / +3.1600e-01 +5.3400e+15 -1.2900e+00 +5.2060e+02 /
-PLOG / +1.0000e+00 +3.0300e+35 -7.3200e+00 +1.1820e+04 /
-PLOG / +1.0000e+00 +6.7600e+15 -1.3100e+00 +6.4570e+02 /
-PLOG / +3.1600e+00 +1.5900e+36 -7.4700e+00 +1.2460e+04 /
-PLOG / +3.1600e+00 +1.0500e+16 -1.3600e+00 +1.0660e+03 /
-PLOG / +1.0000e+01 +5.7600e+35 -7.2000e+00 +1.3430e+04 /
-PLOG / +1.0000e+01 +2.8400e+15 -1.1800e+00 +1.4290e+03 /
-PLOG / +3.1600e+01 +3.5400e+20 -2.5700e+00 +5.5780e+03 /
-PLOG / +3.1600e+01 +1.1400e+69 -1.9230e+01 +1.4760e+04 /
-PLOG / +1.0000e+02 +3.0300e+33 -6.2800e+00 +1.6000e+04 /
-PLOG / +1.0000e+02 +4.6800e+10 +1.9000e-01 +8.3060e+02 /
-A1CHCH+O2=>A1CHO+H+CO +7.0700e+33 -6.2800e+00 +1.6000e+04 !! analogy C2H3+O2
-PLOG / +1.0000e-02 +6.4700e+36 -7.6000e+00 +1.2640e+04 /
-PLOG / +1.0000e-02 +1.1800e+16 -1.2800e+00 +5.1530e+02 /
-PLOG / +1.0000e-01 +6.2900e+36 -7.6000e+00 +1.2610e+04 /
-PLOG / +1.0000e-01 +1.1900e+16 -1.2800e+00 +5.1300e+02 /
-PLOG / +3.1600e-01 +5.0600e+36 -7.5700e+00 +1.2490e+04 /
-PLOG / +3.1600e-01 +1.2600e+16 -1.2900e+00 +5.2060e+02 /
-PLOG / +1.0000e+00 +7.0700e+35 -7.3200e+00 +1.1820e+04 /
-PLOG / +1.0000e+00 +1.5800e+16 -1.3100e+00 +6.4570e+02 /
-PLOG / +3.1600e+00 +3.7200e+36 -7.4700e+00 +1.2460e+04 /
-PLOG / +3.1600e+00 +2.4400e+16 -1.3600e+00 +1.0660e+03 /
-PLOG / +1.0000e+01 +1.3400e+36 -7.2000e+00 +1.3430e+04 /
-PLOG / +1.0000e+01 +6.6400e+15 -1.1800e+00 +1.4290e+03 /
-PLOG / +3.1600e+01 +8.2600e+20 -2.5700e+00 +5.5780e+03 /
-PLOG / +3.1600e+01 +2.6600e+69 -1.9230e+01 +1.4760e+04 /
-PLOG / +1.0000e+02 +7.0700e+33 -6.2800e+00 +1.6000e+04 /
-PLOG / +1.0000e+02 +1.0900e+11 +1.9000e-01 +8.3060e+02 /
-A1C2H3-+O2=>A1+CO+HCO +7.0700e+33 -6.2800e+00 +1.6000e+04 !! analogy A1CHCH+O2=>A1CHO+H+CO, need better description
-PLOG / +1.0000e-02 +6.4700e+36 -7.6000e+00 +1.2640e+04 /
-PLOG / +1.0000e-02 +1.1800e+16 -1.2800e+00 +5.1530e+02 /
-PLOG / +1.0000e-01 +6.2900e+36 -7.6000e+00 +1.2610e+04 /
-PLOG / +1.0000e-01 +1.1900e+16 -1.2800e+00 +5.1300e+02 /
-PLOG / +3.1600e-01 +5.0600e+36 -7.5700e+00 +1.2490e+04 /
-PLOG / +3.1600e-01 +1.2600e+16 -1.2900e+00 +5.2060e+02 /
-PLOG / +1.0000e+00 +7.0700e+35 -7.3200e+00 +1.1820e+04 /
-PLOG / +1.0000e+00 +1.5800e+16 -1.3100e+00 +6.4570e+02 /
-PLOG / +3.1600e+00 +3.7200e+36 -7.4700e+00 +1.2460e+04 /
-PLOG / +3.1600e+00 +2.4400e+16 -1.3600e+00 +1.0660e+03 /
-PLOG / +1.0000e+01 +1.3400e+36 -7.2000e+00 +1.3430e+04 /
-PLOG / +1.0000e+01 +6.6400e+15 -1.1800e+00 +1.4290e+03 /
-PLOG / +3.1600e+01 +8.2600e+20 -2.5700e+00 +5.5780e+03 /
-PLOG / +3.1600e+01 +2.6600e+69 -1.9230e+01 +1.4760e+04 /
-PLOG / +1.0000e+02 +7.0700e+33 -6.2800e+00 +1.6000e+04 /
-PLOG / +1.0000e+02 +1.0900e+11 +1.9000e-01 +8.3060e+02 /
-A1C2H3-+O2=>A1CH3-+CO+O +9.2700e+25 -3.8000e+00 +1.3910e+04 !! analogy A1CHCH+O2=>A1CH2+CO+O
-PLOG / +1.0000e-02 +7.1600e+20 -2.6700e+00 +6.7420e+03 /
-PLOG / +1.0000e-02 +1.2400e+10 +6.2000e-01 -2.7760e+02 /
-PLOG / +1.0000e-01 +7.0200e+20 -2.6700e+00 +6.7130e+03 /
-PLOG / +1.0000e-01 +1.2900e+10 +6.2000e-01 -2.4770e+02 /
-PLOG / +3.1600e-01 +8.9700e+20 -2.7000e+00 +6.7240e+03 /
-PLOG / +3.1600e-01 +1.5100e+10 +6.0000e-01 -1.6250e+02 /
-PLOG / +1.0000e+00 +6.4500e+20 -2.6500e+00 +6.4890e+03 /
-PLOG / +1.0000e+00 +1.8400e+10 +5.8000e-01 +3.8400e+01 /
-PLOG / +3.1600e+00 +4.0900e+20 -2.5300e+00 +6.4060e+03 /
-PLOG / +3.1600e+00 +8.8600e+09 +6.7000e-01 +2.4800e+02 /
-PLOG / +1.0000e+01 +1.6000e+23 -3.2200e+00 +8.6970e+03 /
-PLOG / +1.0000e+01 +6.6700e+09 +7.2000e-01 +7.7810e+02 /
-PLOG / +3.1600e+01 +2.8500e+25 -3.7700e+00 +1.1530e+04 /
-PLOG / +3.1600e+01 +1.4300e+09 +9.2000e-01 +1.2190e+03 /
-PLOG / +1.0000e+02 +9.2700e+25 -3.8000e+00 +1.3910e+04 /
-PLOG / +1.0000e+02 +7.1400e+07 +1.2800e+00 +1.4010e+03 /
-
-A1C2H+OH=A1+HCCO 5.000e+13 0.000 0.00 !! A*5, estimate from M. Frenklach, J. Warnatz, Combust. Sci. Technol., 51 (4) (1987), pp. 265-283
-A1C2H+O=A1-+HCCO 4.76E+07 1.91 6209 !! analogy to A1+O=A1O+H
-PLOG /0.1 4.320E+08 1.68 6522 / !! A*1.5
-PLOG /1 7.140E+07 1.91 6209 / !! A*1.5
-PLOG /10 5.085E+08 1.66 6704 / !! A*1.5
-PLOG /100 3.840E+09 1.41 7478 / !! A*1.5
-A1C2H+O=C7H6+CO 1.45E+32 -5.44 24217 !! analogy to A1+O=C5H6+CO
-PLOG / 0.1 1.258E+19 -1.77 11232 / !! A*2
-PLOG / 1 2.900E+32 -5.44 24217 / !! A*2
-PLOG / 10 1.632E+35 -6.05 33005 / !! A*2
-PLOG / 100 5.780E+49 -9.85 55232 / !! A*2
-A1C2H+OH=CO+A1CH2 1.000e+13 0.000 7000.00 !! analogy to C4H2+OH=>C3H3+CO
-PLOG / 1.00E-02 2.58E+19 -2.440 3034 /
-PLOG / 2.50E-02 1.69E+28 -4.590 20142 /
-PLOG / 1.00E-01 7.65E+20 -2.830 4638 /
-PLOG / 1.00E+00 2.11E+23 -3.470 7591 /
-PLOG / 1.00E+01 1.63E+26 -4.180 13084 /
-PLOG / 1.00E+02 5.20E+31 -5.360 31883 /
-
-!! simple oxidation
-A1C2H-+O2=>C7H5+O+CO 1.0 1.0 1.0 !! A1-+O2=>A1O+O
-PLOG / 0.01 7.60030296800E+21 -2.5114 1.209400E+04 / !! A*2
-PLOG / 0.01 5.25925596800E+09 0.83446 1.933541E+03 / !! A*2 !! between 500-2500K
-PLOG / 0.0394737 2.89062756400E+22 -2.6824 1.258245E+04 / !! A*2
-PLOG / 0.0394737 1.55371231600E+10 0.71584 2.323055E+03 / !! A*2 !! between 500-2500K
-PLOG / 0.1 3.24617475600E+23 -2.9938 1.346299E+04 / !! A*2
-PLOG / 0.1 1.01191235620E+11 0.50764 2.996324E+03 / !! A*2 !! between 500-2500K
-PLOG / 1 2.58952052600E+18 -1.5026 8.775148E+03 / !! A*2
-PLOG / 1 5.01042111200E+05 1.8705 1.088994E+03 / !! A*2 !! between 500-2500K
-PLOG / 10 1.60188944220E+32 -5.3836 1.952638E+04 / !! A*2
-PLOG / 10 2.15592639200E+08 1.3339 4.746465E+03 / !! A*2 !! between 500-2500K
-PLOG / 100 2.03548357600E+39 -7.1645 2.974067E+04 / !! A*2
-PLOG / 100 9.98470938000E+08 1.1622 7.255524E+03 / !! A*2 !! between 500-2500K
-A1C2H-+O2=>C5H4O+HC3O 1.0 1.0 1.0 !! A1-+O2=C5H4O+HCO
-PLOG / 0.01 9.5468997450E+33 -6.1968 1.432663E+04 / !! A*2
-PLOG / 0.01 1.2526052780E+18 -1.6239 1.715524E+03 / !! A*2 !! between 500-2500K
-PLOG / 0.0394737 4.1070999975E+35 -6.6723 1.562548E+04 / !! A*2
-PLOG / 0.0394737 2.6497419350E+18 -1.7091 1.952599E+03 / !! A*2 !! between 500-2500K
-PLOG / 0.1 5.6780356350E+41 -8.4526 2.043653E+04 / !! A*2
-PLOG / 0.1 2.0900441720E+19 -1.947 2.619349E+03 / !! A*2 !! between 500-2500K
-PLOG / 1 5.0465539550E+36 -7.1422 1.315120E+04 / !! A*2
-PLOG / 1 1.1863617298E+21 -2.4057 4.885173E+03 / !! A*2 !! between 500-2500K
-PLOG / 10 2.1679706740E+43 -8.713 2.097705E+04 / !! A*2
-PLOG / 10 1.2285167150E+18 -1.5345 5.665950E+03 / !! A*2 !! between 500-2500K
-PLOG / 100 3.9023472125E+48 -9.8727 3.196834E+04 / !! A*2
-PLOG / 100 4.0468785900E+18 -1.6355 1.029338E+04 / !! A*2 !! between 500-2500K
-
-
-!#==========================================================================#
-!# #
-!# Styrene (A1C2H3) oxidation END #
-!# #
-!#==========================================================================#
-
-
-
-!!
-!! Naphthalene (A2) oxidation
-!!
-
-A2+O=A2O+H 4.76E+07 1.91 6209 !! analogy to A1+O=A1O+H , ref. Cavalotti et al, J. Phys. Chem. Lett. 2020, 11, 22, 9621-9628
-PLOG /0.1 4.320E+08 1.68 6522 / !! A*1.5
-PLOG /1 7.140E+07 1.91 6209 / !! A*1.5
-PLOG /10 5.085E+08 1.66 6704 / !! A*1.5
-PLOG /100 3.840E+09 1.41 7478 / !! A*1.5
-A2+O=A2OH 2.48E+14 -0.78 3522 !! analgoy A1+O=A1OH, ref. Cavalotti et al, J. Phys. Chem. Lett. 2020, 11, 22, 9621-9628
-PLOG / 1 3.7200E+14 -0.78 3522 / !! A*1.5
-PLOG / 1 1.5450E+48 -10.40 21217 / !! A*1.5
-PLOG / 10 4.5300E+17 -1.58 5066 / !! A*1.5
-PLOG / 10 3.2400E+36 -6.88 16364 / !! A*1.5
-PLOG / 100 2.5200E+17 -1.35 5515 / !! A*1.5
-PLOG / 100 9.0000E+38 -7.60 18628 / !! A*1.5
-A2+OH=A2OH+H 2.200e+02 3.250 5590.34
-
-!! Naphthyl radical
-A2-A+O2=A2O+O 1.0 1.0 1.0 !! analogy A1-+O2=>A1O+O, Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 3.800151484E+21 -2.5114 1.209400E+04 /
-PLOG / 0.01 2.629627984E+09 0.83446 1.933541E+03 / !! between 500-2500K
-PLOG / 0.0394737 1.445313782E+22 -2.6824 1.258245E+04 /
-PLOG / 0.0394737 7.768561580E+09 0.71584 2.323055E+03 / !! between 500-2500K
-PLOG / 0.1 1.623087378E+23 -2.9938 1.346299E+04 /
-PLOG / 0.1 5.059561781E+10 0.50764 2.996324E+03 / !! between 500-2500K
-PLOG / 1 1.294760263E+18 -1.5026 8.775148E+03 /
-PLOG / 1 2.505210556E+05 1.8705 1.088994E+03 / !! between 500-2500K
-PLOG / 10 8.009447211E+31 -5.3836 1.952638E+04 /
-PLOG / 10 1.077963196E+08 1.3339 4.746465E+03 / !! between 500-2500K
-PLOG / 100 1.017741788E+39 -7.1645 2.974067E+04 /
-PLOG / 100 4.992354690E+08 1.1622 7.255524E+03 / !! between 500-2500K
-A2-B+O2=A2O+O 1.0 1.0 1.0 !! analogy A1-+O2=>A1O+O, Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 3.800151484E+21 -2.5114 1.209400E+04 /
-PLOG / 0.01 2.629627984E+09 0.83446 1.933541E+03 / !! between 500-2500K
-PLOG / 0.0394737 1.445313782E+22 -2.6824 1.258245E+04 /
-PLOG / 0.0394737 7.768561580E+09 0.71584 2.323055E+03 / !! between 500-2500K
-PLOG / 0.1 1.623087378E+23 -2.9938 1.346299E+04 /
-PLOG / 0.1 5.059561781E+10 0.50764 2.996324E+03 / !! between 500-2500K
-PLOG / 1 1.294760263E+18 -1.5026 8.775148E+03 /
-PLOG / 1 2.505210556E+05 1.8705 1.088994E+03 / !! between 500-2500K
-PLOG / 10 8.009447211E+31 -5.3836 1.952638E+04 /
-PLOG / 10 1.077963196E+08 1.3339 4.746465E+03 / !! between 500-2500K
-PLOG / 100 1.017741788E+39 -7.1645 2.974067E+04 /
-PLOG / 100 4.992354690E+08 1.1622 7.255524E+03 / !! between 500-2500K
-A2-A+O2=C9H6O+HCO 1.0 1.0 1.0 !! analogy A1-+O2=C5H4O+HCO, Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 4.773449873E+33 -6.1968 1.432663E+04 /
-PLOG / 0.01 6.263026390E+17 -1.6239 1.715524E+03 / !! between 500-2500K
-PLOG / 0.0394737 2.053549999E+35 -6.6723 1.562548E+04 /
-PLOG / 0.0394737 1.324870967E+18 -1.7091 1.952599E+03 / !! between 500-2500K
-PLOG / 0.1 2.839017818E+41 -8.4526 2.043653E+04 /
-PLOG / 0.1 1.045022086E+19 -1.947 2.619349E+03 / !! between 500-2500K
-PLOG / 1 2.523276978E+36 -7.1422 1.315120E+04 /
-PLOG / 1 5.931808649E+20 -2.4057 4.885173E+03 / !! between 500-2500K
-PLOG / 10 1.083985337E+43 -8.713 2.097705E+04 /
-PLOG / 10 6.142583575E+17 -1.5345 5.665950E+03 / !! between 500-2500K
-PLOG / 100 1.951173606E+48 -9.8727 3.196834E+04 /
-PLOG / 100 2.023439295E+18 -1.6355 1.029338E+04 / !! between 500-2500K
-A2-B+O2=C9H6O+HCO 1.0 1.0 1.0 !! analogy A1-+O2=C5H4O+HCO, Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 4.773449873E+33 -6.1968 1.432663E+04 /
-PLOG / 0.01 6.263026390E+17 -1.6239 1.715524E+03 / !! between 500-2500K
-PLOG / 0.0394737 2.053549999E+35 -6.6723 1.562548E+04 /
-PLOG / 0.0394737 1.324870967E+18 -1.7091 1.952599E+03 / !! between 500-2500K
-PLOG / 0.1 2.839017818E+41 -8.4526 2.043653E+04 /
-PLOG / 0.1 1.045022086E+19 -1.947 2.619349E+03 / !! between 500-2500K
-PLOG / 1 2.523276978E+36 -7.1422 1.315120E+04 /
-PLOG / 1 5.931808649E+20 -2.4057 4.885173E+03 / !! between 500-2500K
-PLOG / 10 1.083985337E+43 -8.713 2.097705E+04 /
-PLOG / 10 6.142583575E+17 -1.5345 5.665950E+03 / !! between 500-2500K
-PLOG / 100 1.951173606E+48 -9.8727 3.196834E+04 /
-PLOG / 100 2.023439295E+18 -1.6355 1.029338E+04 / !! between 500-2500K
-A2-A+O=A2O 2.000e+14 0.000 0.00 !! analogy A1-+O=A1O
-A2-B+O=A2O 2.000e+14 0.000 0.00 !! analogy A1-+O=A1O
-A2-A+OH=A2O+H 3.000e+13 0.000 0.00 !! analogy A1-+OH=A1O+H
-A2-B+OH=A2O+H 3.000e+13 0.000 0.00 !! analogy A1-+OH=A1O+H
-
-!! Naphthol
-A2OH=>C9H8+CO 6.590E+15 -0.610 74118.07 !! A1OH=>C5H6+CO
-PLOG/ 0.001 5.18E+43 -8.95 91458.57 / ! Trange 300-2100 R2log 0.99927 Sres_log 10.85
-PLOG/ 0.01 8.03E+34 -6.20 90324.72 / ! Trange 300-2300 R2log 0.99897 Sres_log 17.7048
-PLOG/ 0.1 1.44E+24 -2.97 88025.83 / ! Trange 300-2500 R2log 0.99882 Sres_log 23.1411
-PLOG/ 1 1.40E+09 1.45 83601.19 / ! Trange 300-2500 R2log 0.99917 Sres_log 17.2609
-PLOG/ 10 8.25E-01 4.06 81232.59 / ! Trange 300-2500 R2log 0.99943 Sres_log 12.2966
-PLOG/ 100 2.76E-07 5.86 80607.30 / ! Trange 300-2500 R2log 0.99973 Sres_log 6.1382
-PLOG/ 1000 4.43E-14 7.74 80895.58 / ! Trange 300-2500 R2log 0.99981 Sres_log 4.6524
-PLOG/ 10000 1.03E-25 10.89 79541.16 / ! Trange 300-2500 R2log 0.99982 Sres_log 4.8443
-C9H8+CO=>A2OH 6.590E+15 -0.610 74118.07 !! C5H6+CO=>A1OH
-PLOG/ 0.001 2.32E+35 -7.27 64003.50 / ! Trange 300-2100 R2log 0.99837 Sres_log 11.2925
-PLOG/ 0.01 3.97E+26 -4.53 62889.77 / ! Trange 300-2300 R2log 0.99775 Sres_log 18.6231
-PLOG/ 0.1 6.07E+15 -1.27 60575.00 / ! Trange 300-2500 R2log 0.9975 Sres_log 24.3215
-PLOG/ 1 9.74E-01 3.38 55863.01 / ! Trange 300-2500 R2log 0.99838 Sres_log 17.0354
-PLOG/ 10 3.81E-03 4.07 57912.33 / ! Trange 400-2500 R2log 0.99901 Sres_log 6.414
-PLOG/ 100 4.66E-13 6.80 54299.30 / ! Trange 500-2500 R2log 0.99853 Sres_log 6.1582
-PLOG/ 1000 6.12E-25 10.14 51848.95 / ! Trange 300-2500 R2log 0.99961 Sres_log 5.0725
-PLOG/ 10000 2.66E-53 17.87 37394.99 / ! Trange 400-2500 R2log 0.99789 Sres_log 12.0861
-A2OH=>A2O+H 1.010E+71 -15.920 124789.67 !! A1OH=>A1O+H
-PLOG/ 0.001 4.63E+47 -10.01 98416.26 / ! Trange 300-2100 R2log 0.9995 Sres_log 8.5285
-PLOG/ 0.01 6.93E+36 -6.63 95161.74 / ! Trange 300-2300 R2log 0.99934 Sres_log 12.6443
-PLOG/ 0.1 5.08E+26 -3.56 91551.94 / ! Trange 300-2500 R2log 0.99944 Sres_log 11.8028
-PLOG/ 1 4.92E+16 -0.58 87572.37 / ! Trange 300-2500 R2log 0.99981 Sres_log 4.0567
-PLOG/ 10 7.43E+14 -0.09 86587.98 / ! Trange 300-2500 R2log 0.99994 Sres_log 1.3182
-PLOG/ 100 2.06E+15 -0.26 86584.86 / ! Trange 300-2500 R2log 1 Sres_log 0.077247
-PLOG/ 1000 2.96E+16 -0.62 86968.40 / ! Trange 300-2500 R2log 1 Sres_log 0.071954
-PLOG/ 10000 1.73E+17 -0.85 87247.33 / ! Trange 300-2500 R2log 0.99999 Sres_log 0.16932
-A2O+H=>A2OH 1.010E+71 -15.920 124789.67 !! A1O+H=>A1OH
-PLOG/ 0.001 2.04E+47 -10.23 11603.31 / ! Trange 300-2100 R2log 0.87234 Sres_log 8.7563
-PLOG/ 0.01 3.10E+36 -6.86 8356.16 / ! Trange 300-2300 R2log 0.69917 Sres_log 13.1635
-PLOG/ 0.1 1.58E+26 -3.73 4694.60 / ! Trange 300-2500 R2log 0.46412 Sres_log 12.3723
-PLOG/ 1 3.60E+15 -0.56 483.50 / ! Trange 300-2500 R2log 0.058295 Sres_log 3.9385
-PLOG/ 10 1.50E+13 0.10 -718.57 / ! Trange 300-2500 R2log 0.48863 Sres_log 0.88696
-PLOG/ 100 1.45E+14 -0.24 -520.75 / ! Trange 300-2500 R2log 0.98261 Sres_log 0.039523
-PLOG/ 1000 2.25E+15 -0.61 -123.75 / ! Trange 300-2500 R2log 0.98977 Sres_log 0.034828
-PLOG/ 10000 1.34E+16 -0.84 158.55 / ! Trange 300-2500 R2log 0.97446 Sres_log 0.10702
-A2O+H=>C9H8+CO 4.47E+05 2.27 873.63 !! A1O+H=>C5H6+CO
-PLOG/ 0.001 5.52E+24 -2.92 8472.88 / ! Trange 300-2500 R2log 0.94894 Sres_log 2.701
-PLOG/ 0.01 8.66E+21 -2.06 9000.21 / ! Trange 300-2500 R2log 0.95125 Sres_log 5.0574
-PLOG/ 0.1 2.83E+16 -0.43 8429.81 / ! Trange 300-2500 R2log 0.95723 Sres_log 7.5935
-PLOG/ 1 2.19E+09 1.64 7073.85 / ! Trange 300-2500 R2log 0.96902 Sres_log 8.3319
-PLOG/ 10 1.21E+03 3.41 5961.77 / ! Trange 300-2500 R2log 0.97334 Sres_log 9.8659
-PLOG/ 100 1.24E-04 5.39 4867.68 / ! Trange 300-2500 R2log 0.98085 Sres_log 9.8377
-PLOG/ 1000 6.66E-12 7.42 4597.70 / ! Trange 300-2500 R2log 0.99032 Sres_log 7.37
-PLOG/ 10000 2.13E-22 10.19 3365.22 / ! Trange 300-2500 R2log 0.99065 Sres_log 9.8555
-C9H8+CO=>A2O+H 1.09E+16 -0.72 70775.09 !! C5H6+CO=>A1O+H
-PLOG/ 0.001 7.28E+16 -1.05 67870.72 / ! Trange 300-2500 R2log 0.99977 Sres_log 2.8565
-PLOG/ 0.01 1.14E+14 -0.19 68398.05 / ! Trange 300-2500 R2log 0.9996 Sres_log 5.2838
-PLOG/ 0.1 3.74E+08 1.44 67827.65 / ! Trange 300-2500 R2log 0.99943 Sres_log 7.8936
-PLOG/ 1 2.89E+01 3.51 66471.69 / ! Trange 300-2500 R2log 0.99941 Sres_log 8.657
-PLOG/ 10 1.60E-05 5.28 65359.60 / ! Trange 300-2500 R2log 0.99933 Sres_log 10.2307
-PLOG/ 100 1.64E-12 7.26 64265.51 / ! Trange 300-2500 R2log 0.99936 Sres_log 10.2168
-PLOG/ 1000 8.79E-20 9.29 63995.54 / ! Trange 300-2500 R2log 0.99956 Sres_log 7.6947
-PLOG/ 10000 2.83E-30 12.06 62763.83 / ! Trange 300-2500 R2log 0.99945 Sres_log 10.0531
-A2OH+H=A2O+H2 5.10E+00 3.80 3934.76 !! A1OH+H=A1O+H2
-A2OH+OH=A2O+H2O 5.05E+05 2.12 681.75 !! A1OH+OH=A1O+H2O
-A2OH+CH3=A2O+CH4 3.700e-04 4.70 4827.92 !! A1OH+CH3=A1O+CH4
-
-!! Naphthoxy radical
-A2O=C9H7+CO 9.7900e+30 -5.370 58903.82 !! A1O=>CO+C5H5
-PLOG / 1.000000e-01 9.790000e+30 -5.370000e+00 5.890382e+04 /
-PLOG / 1.000000e+00 3.450000e+25 -3.620000e+00 5.732588e+04 /
-PLOG / 1.000000e+01 3.530000e+21 -2.360000e+00 5.611665e+04 /
-PLOG / 1.000000e+02 5.210000e+16 -8.700000e-01 5.442754e+04 /
-PLOG / 1.000000e+03 3.510000e+14 -2.000000e-01 5.363741e+04 /
-PLOG / 1.000000e+04 9.560000e+13 -3.000000e-02 5.341883e+04 /
-
-A2O+O=>C9H6O+CO+H 1.680e+14 0.000 0.00
-A2O+O=C9H6O+HCO 1.0 1.0 1.0 !! A1O+O=C5H4O+HCO
-PLOG / 0.01 1.875716183E+17 -1.3246 3.006459E+03 /
-PLOG / 0.01 3.215281173E+11 0.25912 -1.301328E+03 / !! between 500-2500K
-PLOG / 0.0394737 7.467454542E+70 -16.717 4.606963E+04 /
-PLOG / 0.0394737 4.894916453E+14 -0.53251 8.609215E+02 / !! between 500-2500K
-PLOG / 0.1 1.742747315E+18 -1.6831 2.127116E+03 /
-PLOG / 0.1 1.333181521E+15 -0.64811 3.405094E+03 / !! between 500-2500K
-PLOG / 1 1.409180938E+22 -2.7071 6.019078E+03 /
-PLOG / 1 1.240560997E+09 0.9799 -1.746981E+03 / !! between 500-2500K
-PLOG / 10 5.221196039E+42 -8.6761 2.147584E+04 /
-PLOG / 10 1.566419033E+16 -0.92048 3.185905E+03 / !! between 500-2500K
-PLOG / 100 5.781255130E+34 -6.093 1.932051E+04 /
-PLOG / 100 5.757467674E+13 -0.22422 4.435665E+03 / !! between 500-2500K
-A2O+O2=>C9H6O+CO+OH 2.800e+08 1.300 17667.30 !! A1O+O2=OC6H4O+OH
-
-A2+OH=A2-A+H2O 1.389e+05 2.490 2364.70 !! A1+OH=A1-+H2O
-A2+OH=A2-B+H2O 1.389e+05 2.490 2364.70 !! A1+OH=A1-+H2O
-
-!!
-!! Methylnaphthalene (A2CH3) chemistry
-!!
-
-
-A2CH3+H=A2+CH3 4.350e+07 1.620 4389.00 !! A*0.5 (no tuning, estimate), A1CH3+H=A1+CH3
-A2CH3+OH=A2OH+CH3 7.830e+02 2.880 3221.80 !! A1CH3+OH=A1OH+CH3
-A2CH3(+M)=A2CH2+H(+M) +2.7800e+15 +1.7000e-01 +9.1168e+04 !! A1CH3(+M)=A1CH2+H(+M)
-LOW / +1.0000e+98 -2.2855e+01 +9.9882e+04 /
-TROE / +6.54719400e-002 +1.51125300E+001 +9.99999600E+009 +7.59612300E+007 /
-!! A2CH3=A2-A+CH3 3.200e+34 -5.020 114251.91
-A2CH3(+M)=A2-A+CH3(+M) +1.95036e+27 -3.1600e+00 +1.07447e+05 !! A1CH3(+M)=A1-+CH3(+M)
-LOW / +1.0000e+98 -2.2966e+01 +1.2208e+05 /
-TROE / +7.05456200e-001 +9.99998900E+009 +4.59918e+02 +8.21393800E+009 /
-A2CH2+H=A2-A+CH3 5.830e+67 -14.150 68329.35 !! A1CH2+H=A1-+CH3
-PLOG / +3.9500e-02 +4.5000e+58 -1.1900e+01 +5.1860e+04 /
-PLOG / +1.3200e-01 +2.0300e+64 -1.3370e+01 +5.9520e+04 /
-PLOG / +1.0000e+00 +5.8300e+67 -1.4150e+01 +6.8330e+04 /
-PLOG / +1.0000e+01 +8.8500e+68 -1.4230e+01 +7.8410e+04 /
-
-C9H7+C2H2=>A2CH2 1.5200E+34 -6.560 48790.00 !! analogy C5H5+C2H2=>A1CH2
-PLOG / 0.010 3.66E+63 -14.70 6.28E+04 /
-PLOG / 0.100 3.03E+54 -11.84 6.27E+04 /
-PLOG / 1.000 1.35E+41 -7.84 5.99E+04 /
-PLOG / 10.000 2.51E-05 4.95 2.94E+04 /
-PLOG / 100.000 1.32E-03 4.60 3.86E+04 /
-A2CH2=>C9H7+C2H2 1.5200E+34 -6.560 48790.00 !! analogy A1CH2=>C5H5+C2H2
-PLOG / 0.010 3.75E+72 -16.55 1.33E+05 /
-PLOG / 0.100 3.64E+64 -13.99 1.33E+05 /
-PLOG / 1.000 4.18E+51 -10.11 1.31E+05 /
-PLOG / 10.000 5.62E+31 -4.40 1.22E+05 /
-PLOG / 100.000 1.74E+12 1.06 1.13E+05 /
-
-A2CH3+H=A2CH2+H2 1.605e+06 2.26764 4392.37111 !! analogy A1CH3+H=A1CH2+H2
-A2CH3+O=A2CH2+OH 4.9140e+07 1.635 3795.67 !! analogy A1CH3+O=A1CH2+OH
-A2CH3+OH=A2CH2+H2O 6.12E+07 1.587 220.3 !! A1CH3+OH=A1CH2+H2O
-
-A2CH3+O2=A2CH2+HO2 1.81E+02 3.365 38473.2 !! analogy to A1CH3+O2=A1CH2+HO2
-A2CH3+CH3=A2CH2+CH4 2.55836 3.80712 7395.74303 !! analgoy A1CH3+CH3=A1CH2+CH4
-A2CH3+HO2=A2CH2+H2O2 2.72E+00 3.546 11323.6 !! analogy A1CH3+HO2=A1CH2+H2O2
-A2CH3+O=>A2+CO+2H 1.100e+13 0.000 4531.55 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-A2CH3+O=>C9H7+CH3+CO 4.058e+13 0.000 4531.55 !! ref. Narayanaswamy et al., Combustion and Flame Volume 157, Issue 10, 2010, 1879-1898
-
-!! from LLNL for simplicity
-!!
-A2CH3+O2=C6H4A1CH3+HO2 3.155E+13 0.000 60832.0 !! 3/6 C6H6 (AC)
-A2CH3+H=C6H4A1CH3+H2 1.25E+14 0.000 16000 !! 3/6 C6H6 !!
-A2CH3+O=C6H4A1CH3+OH 1.56E+06 2.440 9.14E+03 !! 3/5*A, LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424-3432
-A2CH3+OH=C6H4A1CH3+H2O 8.16E+03 2.691 6.20E+02 !! SETA RATE_TOLUENE RING_3/5 DEGENERACY...
-A2CH3+HO2=C6H4A1CH3+H2O2 8.44E+12 0.000 3.0982E+04 !! 3/5*M. ALTARAWNEH CNF 2010
-A2CH3+CH3=C6H4A1CH3+CH4 3.66E+12 0.000 18920 !! 3/6 C6H6
-
-A2CH3+O=A2OCH3+H 1.987E+07 1.800 3974.4 !! K1A PATHWAY RRKM HE BATH GAS TAATJES JPCA 114 (2010) 3355-3370
-PLOG / 1.00E+01 1.20E+07 1.800 3974.4 / !!A*3/5!! FOR DEGENERACY
-PLOG / 5.00E+01 2.10E+10 0.910 6323.3 / !!A*3/5!! FOR DEGENERACY
-PLOG / 5.00E+02 0.78E+12 0.470 8435.7 / !!A*3/5!! FOR DEGENERACY
-
-A2CH3+O=A2OHCH3 7.226E+22 -2.560 14995.4 !! K1B PATHWAY RRKM HE BATH GAS TAATJES JPCA 114 (2010) 3355-3370
-PLOG / 1.00E-01 0.906E+29 -4.720 13344.0 / !!A*3/5!! FOR DEGENERACY
-PLOG / 1.00E+00 4.326E+22 -2.560 14995.4 / !!A*3/5!! FOR DEGENERACY
-PLOG / 1.00E+01 2.10E+24 -2.820 21906.9 / !!A*3/5!! FOR DEGENERACY
-PLOG / 5.00E+01 3.51E+35 -5.890 34537.5 / !!A*3/5!! FOR DEGENERACY
-PLOG / 5.00E+02 2.43E+31 -4.730 38432.4 / !!A*3/5!! FOR DEGENERACY
-A2CH3+OH=A2OHCH3+H 40.00 3.25 5590 !3/6 C6H6 (AC)
-
-A2CH3+O2=C6H3A1CH3+HO2 4.207E+13 0.000 60832.0 !4/6 C6H6 (AC)
-A2CH3+H=C6H3A1CH3+H2 1.67E+14 0.000 16000 !4/6 C6H6
-A2CH3+O=C6H3A1CH3+OH 2.08E+06 2.44 9.14E+03 !! A*4/5, LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424-3432
-A2CH3+OH=C6H3A1CH3+H2O 1.09E+04 2.691 6.20E+02 !!4/6 C6H6
-A2CH3+HO2=C6H3A1CH3+H2O2 3.67E+12 0.000 28900 !!4/6 C6H6
-A2CH3+CH3=C6H3A1CH3+CH4 4.88E+12 0.000 18920 !!4/6 C6H6
-
-!! C6H4A1CH3+O2=PRODUCTS reactions exceed the collision limit for T <= 500 K by up to a factor of 5.2
-C6H4A1CH3+O2=O-O2C6H4A1CH3 3.2100000E+132 -3.8080000E+001 +3.3960000E+004 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.0000000E-002 +1.1300000E+090 -2.7980000E+001 -1.8900000E+003 /
-!! PLOG / +1.0000000E-001 +6.5100000E+107 -3.2050000E+001 +1.2220000E+004 / !! reverse rate coefficients exceeds the collision limit at T < 500K
-PLOG / +1.0000000E+000 +3.2100000E+132 -3.8080000E+001 +3.3960000E+004 /
-PLOG / +1.0000000E+001 +6.5700000E+179 -4.9680000E+001 +8.1660000E+004 /
-PLOG / +1.0000000E+002 +1.4700000E+184 -5.0240000E+001 +9.2040000E+004 /
-!
-C6H4A1CH3+O2=A2OCH3+O +9.1800000E+020 -2.3000000E+000 +7.3700000E+003 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.0000000E-002 +2.6200000E+018 -1.6100000E+000 +5.0600000E+003 /
-PLOG / +1.0000000E-001 +4.9900000E+018 -1.6800000E+000 +5.3200000E+003 /
-PLOG / +1.0000000E+000 +9.1800000E+020 -2.3000000E+000 +7.3700000E+003 /
-PLOG / +1.0000000E+001 +7.2700000E+029 -4.7200000E+000 +1.5600000E+004 /
-PLOG / +1.0000000E+002 +1.5200000E+043 -8.3000000E+000 +2.9100000E+004 /
-!!
-C6H4A1CH3+O2=OC6H4A1CH2+OH +3.7000000E+012 -1.8000000E-001 -1.5200000E+003 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.0000000E-002 +3.4800000E+009 +6.5000000E-001 -4.2000000E+003 /
-PLOG / +1.0000000E-001 +4.9800000E+009 +6.0000000E-001 -4.0600000E+003 /
-PLOG / +1.0000000E+000 +3.7000000E+012 -1.8000000E-001 -1.5200000E+003 /
-PLOG / +1.0000000E+001 +1.7400000E+024 -3.3600000E+000 +8.9800000E+003 /
-PLOG / +1.0000000E+002 +3.7200000E+040 -7.7700000E+000 +2.4940000E+004 /
-O-O2C6H4A1CH3=A2OCH3+O +3.0500000E+037 -7.6100000E+000 +4.3660000E+004 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.0000000E-002 +3.7600000E+024 -4.6700000E+000 +3.2750000E+004 /
-PLOG / +1.0000000E-001 +2.2800000E+029 -5.6900000E+000 +3.6320000E+004 /
-PLOG / +1.0000000E+000 +3.0500000E+037 -7.6100000E+000 +4.3660000E+004 /
-PLOG / +1.0000000E+001 +1.6400000E+043 -8.8200000E+000 +5.0880000E+004 /
-PLOG / +1.0000000E+002 +3.0000000E+038 -7.1500000E+000 +5.1140000E+004 /
-O-O2C6H4A1CH3=OC6H4A1CH2+OH +2.0300000E+045 -1.0170000E+001 +4.0220000E+004 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.0000000E-002 +5.5800000E+029 -6.6000000E+000 +2.3570000E+004 /
-PLOG / +1.0000000E-001 +3.9100000E+038 -8.6900000E+000 +3.2140000E+004 /
-PLOG / +1.0000000E+000 +2.0300000E+045 -1.0170000E+001 +4.0220000E+004 /
-PLOG / +1.0000000E+001 +2.1400000E+044 -9.5000000E+000 +4.3440000E+004 /
-PLOG / +1.0000000E+002 +6.0200000E+033 -6.2500000E+000 +3.9470000E+004 /
-
-C6H4A1CH3+O2=>M-O2C6H4A1CH3 1.51E+136 -38.97 37550 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG/ 1.00E-02 1.82E+92 -28.45 -160/
-!! PLOG/ 1.00E-01 6.69E+110 -32.75 14970/ !! reverse rate coefficients exceeds the collision limit at T < 500K
-PLOG/ 1.00E+00 1.51E+136 -38.97 37550/
-PLOG/ 1.00E+01 2.11E+163 -45.73 63410/
-PLOG/ 1.00E+02 1.21E+181 -49.95 83430/
-
-C6H4A1CH3+O2=CHOCCH3ACO1-5 5.10E+13 -0.44 -1650 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG/ 1.00E-02 3.20E+09 0.71 -5349/
-PLOG/ 1.00E-01 5.64E+09 0.64 -5135/
-PLOG/ 1.00E+00 5.10E+13 -0.44 -1650/
-PLOG/ 1.00E+01 1.21E+27 -4.09 10380/
-PLOG/ 1.00E+02 4.90E+43 -8.56 26830/
-
-M-O2C6H4A1CH3=>C6H4A1CH3+O2 3.24E+36 -7.2 50220 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG/ 1.00E-02 1.32E+29 -5.74 44940/
-PLOG/ 1.00E-01 1.45E+31 -6.03 45920/
-PLOG/ 1.00E+00 3.24E+36 -7.2 50220/
-PLOG/ 1.00E+01 3.09E+43 -8.78 57500/
-PLOG/ 1.00E+02 3.12E+42 -8.14 60270/
-M-O2C6H4A1CH3=A2OCH3+O 3.70E+40 -8.44 45870 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG/ 1.00E-02 1.19E+27 -5.35 34120/
-PLOG/ 1.00E-01 2.49E+32 -6.52 38240/
-PLOG/ 1.00E+00 3.70E+40 -8.44 45870/
-PLOG/ 1.00E+01 7.98E+44 -9.27 52260/
-PLOG/ 1.00E+02 3.96E+38 -7.17 51380/
-M-O2C6H4A1CH3=CHOCCH3ACO1-5 1.79E+50 -11.55 43310 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG/ 1.00E-02 1.12E+37 -8.64 28130/
-PLOG/ 1.00E-01 1.64E+45 -10.54 36300/
-PLOG/ 1.00E+00 1.79E+50 -11.55 43310/
-PLOG/ 1.00E+01 1.51E+47 -10.32 45110/
-PLOG/ 1.00E+02 4.44E+37 -7.34 42450/
-! O-O2C6H4CH3
-O-O2C6H4A1CH3=CHOCCH3ACO1-5 1.79E+50 -11.55 43310 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG/ 1.00E-02 1.12E+37 -8.64 28130/
-PLOG/ 1.00E-01 1.64E+45 -10.54 36300/
-PLOG/ 1.00E+00 1.79E+50 -11.55 43310/
-PLOG/ 1.00E+01 1.51E+47 -10.32 45110/
-PLOG/ 1.00E+02 4.44E+37 -7.34 42450/
-!!
-CHOCCH3ACO1-5=A1CO+P-C3H4+CO 1.370E+21 -2.179 3.941E+04 !! GLOBAL REACTION.... !! KUKKADAPU1@LLNL.GOV
-!!
-!!
-C6H3A1CH3+O2=O2A2CH3 +3.2100000E+132 -3.8080000E+001 +3.3960000E+004 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.0000000E-002 +1.1300000E+090 -2.7980000E+001 -1.8900000E+003 /
-!! PLOG / +1.0000000E-001 +6.5100000E+107 -3.2050000E+001 +1.2220000E+004 / !! reverse rate coefficients exceeds the collision limit at T < 500K
-PLOG / +1.0000000E+000 +3.2100000E+132 -3.8080000E+001 +3.3960000E+004 /
-PLOG / +1.0000000E+001 +6.5700000E+179 -4.9680000E+001 +8.1660000E+004 /
-PLOG / +1.0000000E+002 +1.4700000E+184 -5.0240000E+001 +9.2040000E+004 /
-!
-C6H3A1CH3+O2=C11H9O-LIN 5.10E+13 -0.44 -1650 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG/ 1.00E-02 1.60E+09 0.71 -5349/ !! A/2 TO REDUCE REACTIVITY IN JSR TESTS..
-PLOG/ 1.00E-01 2.82E+09 0.64 -5135/ !! A/2 TO REDUCE REACTIVITY IN JSR TESTS..
-PLOG/ 1.00E+00 2.55E+13 -0.44 -1650/ !! A/2 TO REDUCE REACTIVITY IN JSR TESTS..
-PLOG/ 1.00E+01 0.61E+27 -4.09 10380/ !! A/2 TO REDUCE REACTIVITY IN JSR TESTS..
-PLOG/ 1.00E+02 2.45E+43 -8.56 26830/ !! A/2 TO REDUCE REACTIVITY IN JSR TESTS..
-!
-!
-!
-O2A2CH3=OA2CH3+O +3.0500000E+037 -7.6100000E+000 +4.3660000E+004 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.0000000E-002 +3.7600000E+024 -4.6700000E+000 +3.2750000E+004 /
-PLOG / +1.0000000E-001 +2.2800000E+029 -5.6900000E+000 +3.6320000E+004 /
-PLOG / +1.0000000E+000 +3.0500000E+037 -7.6100000E+000 +4.3660000E+004 /
-PLOG / +1.0000000E+001 +1.6400000E+043 -8.8200000E+000 +5.0880000E+004 /
-PLOG / +1.0000000E+002 +3.0000000E+038 -7.1500000E+000 +5.1140000E+004 /
-
-C6H3A1CH3+OH=HOA2CH3 3.00E+13 0.00 0.0
-
-A2CH2+O=A2CH2O 1.100e+14 0.000 0.00 !! analogy A1CH2+O=A1CH2O
-A2CH2+OH=>A2CH2O+H 2.000e+13 0.000 0.00
-A2CH2+HO2=A2CH2O+OH +3.90000000E+013 +2.30000000E-001 +6.95000000E+003 !! analogy to A1CH2+HO2=A1CH2O+OH
-PLOG / +1.00000000E-003 +8.6000000E+05 +2.12000000E+000 -4.99000000E+003 / !! A*0.25
-PLOG / +1.00000000E-003 +2.0675000E-15 +7.25000000E+000 -3.08000000E+003 / !! A*0.25
-PLOG / +1.00000000E-002 +6.9750000E+06 +1.86000000E+000 -4.40000000E+003 / !! A*0.25
-PLOG / +1.00000000E-002 +5.9250000E-15 +7.12000000E+000 -2.79000000E+003 / !! A*0.25
-PLOG / +1.00000000E-001 +1.8875000E+10 +8.80000000E-001 -2.07000000E+003 / !! A*0.25
-PLOG / +1.00000000E-001 +1.1400000E-14 +6.47000000E+000 -1.27000000E+003 / !! A*0.25
-PLOG / +1.00000000E+000 +3.7250000E+15 -7.30000000E-001 +2.43000000E+003 / !! A*0.25
-PLOG / +1.00000000E+000 +8.7500000E-08 +4.97000000E+000 +2.66000000E+003 / !! A*0.25
-PLOG / +1.00000000E+001 +5.7250000E+17 -1.40000000E+000 +6.51000000E+003 / !! A*0.25
-PLOG / +1.00000000E+001 +9.7250000E-04 +3.74000000E+000 +7.40000000E+003 / !! A*0.25
-PLOG / +1.00000000E+002 +3.2500000E+12 +2.30000000E-001 +6.95000000E+003 / !! A*0.25
-PLOG / +1.00000000E+002 +2.3050000E-06 +4.62000000E+000 +9.14000000E+003 / !! A*0.25
-A2CH2+O2=A2CHO+OH 7.76E+08 1.524 25276.76 !! A1CH2+O2=A1CHO+OH
-PLOG / 0.1 2.16E+09 1.65 15929.05 /
-PLOG / 1 1.33E+08 1.156 17382.76 /
-PLOG / 10 4.33E+15 -0.635 22883.04 /
-PLOG / 100 1.03E+19 -1.474 28281.88 /
-PLOG / 1000 3.88E+08 1.524 25276.76 /
-A2CH2+O2=A2O+CH2O 1.11E+10 0.484 30361.05 !! A1CH2+O2=A1O+CH2O
-PLOG / 0.1 1.24E+09 0.503 20441.72 /
-PLOG / 1 4.86E+09 0.341 20948.09 /
-PLOG / 10 7.46E+14 -1.076 25511.69 /
-PLOG / 100 4.11E+21 -2.856 33389.10 /
-PLOG / 1000 1.11E+10 0.484 30361.05 /
-
-!!
-!! Methoxynaphthyl (A2CH2O) chemistry
-!!
-
-A2CH2O=A2CHO+H 3.04E+32 -6.66 21880 !! A1CH2O=A1CHO+H
-PLOG/0.01 3.04E+32 -6.66 21880/
-PLOG/0.1 6.13E+31 -6.26 22360/
-PLOG/1 5.26E+28 -5.08 22250/
-PLOG/10 1.68E+22 -2.90 20760/
-PLOG/100 2.44E+17 -1.31 19540/
-A2CH2O=A2-A+CH2O +1.0800e+21 -2.0570e+00 +3.3310e+04 !! A1CH2O=A1-+CH2O
-PLOG / +1.0000e-02 +4.5900e+43 -9.5130e+00 +3.9050e+04 /
-PLOG / +1.0000e-01 +2.8800e+38 -7.7860e+00 +3.7770e+04 /
-PLOG / +1.0000e+00 +7.2100e+33 -6.2100e+00 +3.6850e+04 /
-PLOG / +1.0000e+01 +1.3200e+27 -4.0090e+00 +3.5070e+04 /
-PLOG / +1.0000e+02 +1.0800e+21 -2.0570e+00 +3.3310e+04 /
-A2CH2O=A2+HCO +2.0400e+28 -4.5760e+00 +2.9200e+04 !! A1CH2O=A1+HCO
-PLOG / +1.0000e-02 +2.5700e+31 -6.2150e+00 +2.5760e+04 /
-PLOG / +1.0000e-01 +5.2700e+31 -6.1530e+00 +2.6880e+04 /
-PLOG / +1.0000e+00 +2.3700e+32 -6.0950e+00 +2.8810e+04 /
-PLOG / +1.0000e+01 +3.8200e+31 -5.6630e+00 +2.9840e+04 /
-PLOG / +1.0000e+02 +2.0400e+28 -4.5760e+00 +2.9200e+04 /
-A2CH2O+H=A2CHO+H2 1.330e+13 0.000 0.00 !! A1CH2O+H=A1CHO+H2
-A2CH2O+O=A2CHO+OH 6.670e+12 0.000 0.00 !! A1CH2O+O=A1CHO+OH
-A2CH2O+OH=A2CHO+H2O 3.330e+12 0.000 0.00 !! A1CH2O+OH=A1CHO+H2O
-A2CH2O+O2=A2CHO+HO2 2.850e-13 7.600 -3530.11 !! A1CH2O+O2=A1CHO+HO2
-
-!!
-!! Naphthaldehyde (A2CHO) chemistry
-!! not changed for simplicity
-
-A2CHO=>A2-A+CO+H 2.100e+16 0.000 81739.96
-A2CHO+H=>A2-A+CO+H2 4.090e+09 1.160 2404.40
-A2CHO+O=>A2-A+CO+OH 5.840e+12 0.000 1809.27
-A2CHO+OH=>A2-A+CO+H2O 2.890e+08 1.350 -1572.66
-A2CHO+O2=>A2-A+CO+HO2 1.200e+05 2.500 37554.97
-A2CHO+HO2=>A2-A+CO+H2O2 4.090e+04 2.500 10203.15
-A2CHO+CH3=>A2-A+CO+CH4 3.490e-08 6.210 1630.02
-
-!!
-!! Indene chemistry
-!!
-
-C9H7+H=>C9H8 8.20E+13 -1.10E-02 4.60E+02 !! FROM DA SILVA AND BOZZELLI, JPCA, 113, 21,(2009),8971-8978
-C9H8=>C9H7+H 9.03E+21 -2.03E+00 8.34E+04!! FROM MOROZOV & MEBEL, KUKKADAPU1@LLNL.GOV PERSONAL COMMUNICATION
-PLOG / 3.95E-02 6.26E+95 -2.29E+01 1.36E+05 /!!
-PLOG / 3.95E-02 9.16E+40 -7.93E+00 9.05E+04 /!!
-PLOG / 1.00E+00 4.73E+86 -1.99E+01 1.37E+05 /!!
-PLOG / 1.00E+00 2.06E+35 -6.12E+00 8.88E+04 /!!
-PLOG / 1.00E+01 7.02E+67 -1.45E+01 1.26E+05 /!!
-PLOG / 1.00E+01 4.43E+27 -3.76E+00 8.58E+04 /!!
-PLOG / 1.00E+02 9.81E+41 -7.31E+00 1.06E+05 /!!
-PLOG / 1.00E+02 9.03E+21 -2.03E+00 8.34E+04 /!!
-C9H8+H=H2+C9H7 9.0200e+05 2.350 2388.54
-C9H8+O=C9H7+OH 4.770e+04 2.710 1106.60 !! ref. MEHL AROMATIC
-C9H8+OH=C9H7+H2O 3.080e+06 2.000 0.00 !! ref. MEHL AROMATIC
-C9H8+O2=C9H7+HO2 1.000e+14 0.000 37151.05 !! ref. MEHL AROMATIC
-C9H8+HO2=C9H7+H2O2 1.100e+04 2.600 12899.14 !! ref. MEHL AROMATIC
-C9H8+C2H3=C9H7+C2H4 1.20E-01 4.000 0 !! C5H6+C2H3=C5H5+C2H4
-C9H8+A1O=C9H7+A1OH 3.16E+11 0.000 8000 !! MEHL AROMATIC
-C9H8+A1-=C9H7+A1 1.00E-01 4.000 0 !! MEHL AROMATIC
-C9H8+CH3=C9H7+CH4 2.78E+00 3.73 4701.60 !! same as C5H6
-
-C9H8+O=>C9H6O+2H 3.830e+09 0.880 1140.06
-C9H8+OH=>O-C6H4+C2H4+HCO 1.880e+36 -7.800 7060.23
-C9H8+OH=>A1-+C2H4+CO 2.10E+06 1.806 -3292
-
-C9H7+O2=C9H6O+OH 3739.2 2.3701 24090.00 !! ref. Ghildina et al., Phys. Chem. Chem. Phys., 2019,21, 8915-8924
-C9H7+O2=>A1CH2+2CO 1.70e+06 1.3424 23940.00 !! product "P5+CO" (A1CH2CHO+CO) was modified for simplicity; reaction should not be relevant
- !! ref. Ghildina et al., Phys. Chem. Chem. Phys., 2019,21, 8915-8924
-
-C9H7+O=C9H6O+H 5.69E+13 -0.193 2640 !! 1 ATM RATES, GHILDINA, JPCA, 123(2019),5741-5752
-C9H7+O=A1C2H3-+CO 1.51E+19 -1.760 3110 !! 1 ATM RATES, GHILDINA, JPCA, 123(2019),5741-5752
-C9H7+O=A1CHCH+CO 1.51E+16 -1.050 1480 !! 1 ATM RATES, GHILDINA, JPCA, 123(2019),5741-5752
-C9H7+O=A1CO+C2H2 7.71E+02 3.210 7930 !! 1 ATM RATES, GHILDINA, JPCA, 123(2019),5741-5752
-
-C9H7+HO2=C9H6O+H2O 6.200e+12 0.000 0.00 !! ref. MEHL AROMATIC A*0.5
-
-!! use estimated reverse rates where thermochemistry is clearly wrong, as seen from collision limit violations
-C9H7+OH=>C9H7OH 5.56E+13 -0.470 -1979 !! LLNL TABLE S1 R=W1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 7.16E-06 5.340 -6555 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 7.7%, 11.6%
-PLOG / 1.00E+00 1.32E+00 3.750 -4712 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 6.9%, 9.9%
-PLOG / 1.00E+01 7.45E+04 2.280 -3326 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 5.1%, 8.4%
-PLOG / 1.00E+02 5.56E+13 -0.470 -1979 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 10.4%, 18.9%
-C9H7OH=>C9H7+OH 5.56E+13 -0.470 -1979 !! C5H5+OH=>C5H5OH
-PLOG/3.947E-02 2.93E-05 6.00 65530.0/ ! fit btw. 500 and 1000 K with MAE of 9.3%, 14.4%
-PLOG/1.000E+00 6.96E+03 3.43 68490.0/ ! fit btw. 500 and 1125 K with MAE of 8.1%, 11.6%
-PLOG/1.000E+01 2.34E+10 1.41 70560.0/ ! fit btw. 500 and 1250 K with MAE of 5.7%, 9.6%
-PLOG/1.000E+02 1.93E+20 -1.65 72320.0/ ! fit btw. 500 and 1500 K with MAE of 10.7%, 19.9%
-C9H7+OH=>C9H7OH-2 2.81E+24 -3.160 7361 !! LLNL TABLE S1 R=W5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 3.50E+54 -12.510 17300 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 30.9%, 62.9%
-PLOG / 1.00E+00 7.78E+38 -7.630 11610 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 30.8%, 96.6%
-PLOG / 1.00E+01 6.43E+30 -5.150 8417 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 29.0%, 100.3%
-PLOG / 1.00E+02 2.81E+24 -3.160 7361 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 11.3%, 49.8%
-C9H7OH-2=>C9H7+OH 4.70E+37 -6.40 91560.0 !! C5H5OH-2=>C5H5+OH
- PLOG/3.947E-02 2.53E+64 -14.82 99320.0/ ! fit btw. 500 and 2000 K with MAE of 20.3%, 38.2%
- PLOG/1.000E+00 5.24E+50 -10.49 94800.0/ ! fit btw. 500 and 2250 K with MAE of 26.2%, 62.2%
- PLOG/1.000E+01 5.71E+42 -8.04 91770.0/ ! fit btw. 500 and 2500 K with MAE of 25.2%, 66.5%
- PLOG/1.000E+02 4.70E+37 -6.40 91560.0/ ! fit btw. 500 and 2500 K with MAE of 14.9%, 43.9%
-
-C9H7OH=>C9H7OH-2 1.15E+25 -3.220 40830 !! LLNL TABLE S1 W1=W5 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 3.07E+58 -14.470 41600 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 1.3%, 2.3%
-PLOG / 1.00E+00 1.73E+54 -12.530 45680 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 2.8%, 6.9%
-PLOG / 1.00E+01 2.20E+41 -8.270 44520 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 9.1%, 17.5%
-PLOG / 1.00E+02 1.15E+25 -3.220 40830 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 16.7%, 26.8%
-C9H7OH-2=>C9H7OH 2.77E+25 -3.39 47820.0 !! C5H5OH-2=>C5H5OH
- PLOG/3.947E-02 7.39E+58 -14.65 48580.0/ ! fit btw. 500 and 1000 K with MAE of 1.2%, 2.2%
- PLOG/1.000E+00 4.69E+54 -12.72 52680.0/ ! fit btw. 500 and 1125 K with MAE of 2.8%, 7.0%
- PLOG/1.000E+01 5.60E+41 -8.45 51520.0/ ! fit btw. 500 and 1250 K with MAE of 9.2%, 17.7%
- PLOG/1.000E+02 2.77E+25 -3.39 47820.0/ ! fit btw. 500 and 1500 K with MAE of 16.9%, 27.3%
-
-C9H7+OH=>A1C2H3+CO 1.59E+08 1.680 15560 !! LLNL TABLE S1 R=P1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.69E+34 -6.070 15340 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 9.4%, 23.8%
-PLOG / 1.00E+00 7.55E+27 -4.070 16610 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 25.5%, 51.0%
-PLOG / 1.00E+01 1.16E+20 -1.750 16780 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 31.2%, 75.7%
-PLOG / 1.00E+02 1.59E+08 1.680 15560 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 35.2%, 101.3%
-C9H7+OH=>TXC9H7O+H 3.31E+01 3.690 9422 !! LLNL TABLE S1 R=P2 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.55E+31 -4.980 16090 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 7.6%, 18.0%
-PLOG / 1.00E+00 3.48E+25 -3.180 17320 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 25.9%, 56.8%
-PLOG / 1.00E+01 6.73E+13 0.200 13690 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 35.4%, 86.8%
-PLOG / 1.00E+02 3.31E+01 3.690 9422 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 29.2%, 90.9%
-TXC9H7O+H=>C9H7+OH 1.2300e+25 -3.130 13923.27 !! TXC5H5O+H=>OH+C5H5 ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 6.180000e+31 -4.940000e+00 2.070603e+04 /
- PLOG / 1.000000e+00 5.850000e+34 -5.660000e+00 2.624791e+04 /
- PLOG / 1.000000e+01 5.260000e+29 -4.130000e+00 2.723204e+04 /
-
-C9H7+OH=C9H6OH+H 6.56E-04 5.050 9257 !! LLNL TABLE S1 R=P3 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 9.7222E+25 -3.490 16630 / !! A/1.8 k_rev would exceed the collision limit FIT BTW. 500 AND 2500 K WITH MAE OF 5.5%, 14.2%
-PLOG / 1.00E+00 9.7778E+22 -2.490 19380 / !! A/1.8 k_rev would exceed the collision limit FIT BTW. 500 AND 2500 K WITH MAE OF 22.4%, 52.1%
-PLOG / 1.00E+01 5.8889E+11 0.760 15960 / !! A/1.8 k_rev would exceed the collision limit FIT BTW. 500 AND 2500 K WITH MAE OF 35.6%, 81.1%
-PLOG / 1.00E+02 3.6444E-04 5.050 9257 / !! A/1.8 k_rev would exceed the collision limit FIT BTW. 500 AND 2500 K WITH MAE OF 33.7%, 103.2%
-
-C9H7OH=>A1C2H3+CO 3.90E-07 6.090 56440 !! LLNL TABLE S1 W1=P1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 7.44E-17 8.890 43790 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 9.7%, 15.0%
-PLOG / 1.00E+00 1.77E-09 6.780 50030 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 3.9%, 8.0%
-PLOG / 1.00E+01 5.19E-13 7.820 50390 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 1.6%, 3.0%
-PLOG / 1.00E+02 3.90E-07 6.090 56440 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 3.1%, 6.6%
-C9H7OH-2=>A1C2H3+CO 2.65E+22 -2.240 77570 !! LLNL TABLE S1 W5=P1 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 3.90E+43 -9.080 74090 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 21.1%, 46.5%
-PLOG / 1.00E+00 6.81E+39 -7.650 77230 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 26.1%, 61.8%
-PLOG / 1.00E+01 2.51E+34 -5.880 78680 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 35.4%, 86.3%
-PLOG / 1.00E+02 2.65E+22 -2.240 77570 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 39.0%, 100.3%
-
-
-C9H7OH=>TXC9H7O+H 1.66E+16 -0.490 64990 !! LLNL TABLE S1 W1=P2 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 6.95E-17 9.320 51830 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 9.9%, 14.7%
-PLOG / 1.00E+00 2.69E-04 5.410 56170 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 8.8%, 12.4%
-PLOG / 1.00E+01 8.54E+03 3.090 58560 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 6.9%, 11.0%
-PLOG / 1.00E+02 1.66E+16 -0.490 64990 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 7.0%, 14.9%
-TXC9H7O+H=>C9H7OH 3.7300e+65 -15.620 22636.13 !! TXC5H5O+H=>C5H5OH ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
- PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
- PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-C9H7OH-2=>TXC9H7O+H 8.90E+27 -3.750 78030 !! LLNL TABLE S1 W5=P2 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 2.32E+52 -11.350 85680 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 23.6%, 48.2%
-PLOG / 1.00E+00 5.71E+39 -7.430 81060 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 26.3%, 68.6%
-PLOG / 1.00E+01 2.85E+33 -5.480 78790 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.0%, 67.8%
-PLOG / 1.00E+02 8.90E+27 -3.750 78030 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 14.9%, 45.8%
-TXC9H7O+H=>C9H7OH-2 3.7300e+65 -15.620 22636.13 !! TXC5H5O+H=>C5H5OH ref. Combust Flame 2018;187:147-64.
- PLOG / 1.000000e-01 1.810000e+58 -1.323000e+01 2.074416e+04 /
- PLOG / 1.000000e+00 5.920000e+49 -1.057000e+01 1.783216e+04 /
- PLOG / 1.000000e+01 2.830000e+40 -7.720000e+00 1.394750e+04 /
-
-C9H7OH=>C9H6OH+H 5.85E+05 2.600 64920 !! LLNL TABLE S1 W1=P3 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 1.86E-13 8.340 60100 / ! FIT BTW. 500 AND 1000 K WITH MAE OF 9.2%, 14.1%
-PLOG / 1.00E+00 2.07E-05 5.870 62900 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 8.3%, 11.7%
-PLOG / 1.00E+01 2.01E+01 4.020 64740 / ! FIT BTW. 500 AND 1250 K WITH MAE OF 5.9%, 9.8%
-PLOG / 1.00E+02 5.85E+05 2.600 64920 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 8.7%, 16.0%
-C9H6OH+H=>C9H7OH 2.3300e+72 -17.690 24827.67 !! C5H4OH+H=>C5H5OH, thermochemistry is bad, k_rev exceeds the collision limit
- PLOG / 1.000000e-01 6.370000e+63 -1.485000e+01 2.311598e+04 /
- PLOG / 1.000000e+00 6.450000e+52 -1.140000e+01 1.929530e+04 /
- PLOG / 1.000000e+01 1.030000e+41 -7.820000e+00 1.422262e+04 /
-C9H7OH-2=>C9H6OH+H 1.11E+27 -3.400 83670 !! LLNL TABLE S1 W5=P3 GALIMOVA COMBUST. FLAME 187 (2018) 147-164
-PLOG / 3.95E-02 1.58E+59 -13.380 95230 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 22.9%, 43.6%
-PLOG / 1.00E+00 5.05E+44 -8.800 90360 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 29.5%, 73.0%
-PLOG / 1.00E+01 1.56E+36 -6.180 87130 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 29.0%, 80.2%
-PLOG / 1.00E+02 1.11E+27 -3.400 83670 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 18.7%, 59.0%
-C9H6OH+H=>C9H7OH-2 2.3300e+72 -17.690 24827.67 !! C5H4OH+H=>C5H5OH, thermochemistry is bad, k_rev exceeds the collision limit
- PLOG / 1.000000e-01 6.370000e+63 -1.485000e+01 2.311598e+04 /
- PLOG / 1.000000e+00 6.450000e+52 -1.140000e+01 1.929530e+04 /
- PLOG / 1.000000e+01 1.030000e+41 -7.820000e+00 1.422262e+04 /
-
-C9H6OH=>C9H6O+H 4.09E+24 -2.950 61390 !! LLNL TABLE S2 W4=P1 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 9.70E+74 -18.010 86880 /
-PLOG / 3.95E-02 3.74E+59 -14.360 70660 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 1.4%, 2.6%
-PLOG / 1.00E+00 7.09E+71 -16.610 91150 /
-PLOG / 1.00E+00 4.12E+39 -7.890 64900 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 1.9%, 4.6%
-PLOG / 1.00E+01 1.21E+64 -14.090 90400 /
-PLOG / 1.00E+01 2.07E+33 -5.870 63020 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 2.7%, 6.5%
-PLOG / 1.00E+02 1.12E+55 -11.300 88270 /
-PLOG / 1.00E+02 2.20E+27 -3.970 61080 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.5%, 6.9%
-C9H6O+H=>C9H6OH 5.31E+22 -2.480 11550 !! LLNL TABLE S2 P1=W4 GHILDINA COMBUST FLAME 183 (2017) 181-193
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 3.95E-02 4.46E+25 -3.550 11360 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 3.95E-02 -1.76E+49 -9.930 35040 / !OK ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.6%, 7.0%
-PLOG / 3.95E-02 5.59E+49 -10.861 21766 /
-PLOG / 3.95E-02 3.48E+10 -6.753 -143 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN = 10%, MEAN = 10%, MAX = 52% @500K
-PLOG / 1.00E+00 5.26E+72 -16.920 43280 /
-PLOG / 1.00E+00 1.92E+40 -8.200 16080 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.5%, 6.0%
-PLOG / 1.00E+01 2.59E+65 -14.520 43120 /
-PLOG / 1.00E+01 8.63E+32 -5.850 13830 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 3.6%, 8.0%
-PLOG / 1.00E+02 9.81E+55 -11.600 41060 /
-PLOG / 1.00E+02 8.68E+25 -3.640 11490 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 4.2%, 7.6%
-
-C9H6OH=>A1C2H3-+CO 5.86E+40 -7.550 80210 !! LLNL TABLE S2 W4=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 1.87E+75 -18.400 87750 /
-PLOG / 3.95E-02 1.08E+57 -13.670 71840 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 1.2%, 2.4%
-PLOG / 1.00E+00 7.33E+73 -17.480 93710 /
-PLOG / 1.00E+00 5.20E+48 -10.650 73360 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 1.6%, 2.5%
-PLOG / 1.00E+01 1.49E+64 -14.380 92140 /
-PLOG / 1.00E+01 3.18E+45 -9.550 74970 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 1.9%, 4.0%
-PLOG / 1.00E+02 3.63E+58 -12.470 94580 /
-PLOG / 1.00E+02 5.35E+38 -7.400 76050 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.4%, 5.3%
-
-C9H6OH=TXC9H7O 2.86E+38 -7.680 66020 !! LLNL TABLE S2 W4=W2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 2.38E+93 -25.120 86510 /
-PLOG / 3.95E-02 1.81E+59 -15.250 66220 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 1.0%, 2.8%
-PLOG / 1.00E+00 1.14E+63 -15.600 73140 /
-PLOG / 1.00E+00 2.83E+40 -11.910 44290 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 6.3%, 17.9%
-PLOG / 1.00E+01 3.22E+54 -12.701 71628 /
-PLOG / 1.00E+01 1.18E+08 -11.232 50820 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN = 15%, MEAN = 15%, MAX = 78% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 6.56E+26 -4.340 59330 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -6.35E+54 -11.900 87440 / !OK ! FIT BTW. 500 AND 1800 K WITH MAE OF 6.6%, 15.1%
-PLOG / 1.00E+02 1.15E+74 -17.690 92500 /
-PLOG / 1.00E+02 1.38E+37 -7.550 63510 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 9.5%, 28.7%
-
-
-C9H7OH+O2=>C9H6OH+HO2 1.22E+13 0.000 24574 !! LLNL A*EXP(-2) FOR ALLYLIC, A=>DEG*9E+13, E=>DH298+2RT, T=>1000K
-C9H7OH+H=>C9H6OH+H2 5.41E+04 2.666 1400 !! LLNL ESTIMATE
-C9H7OH+O=>C9H6OH+OH 1.44E+07 1.858 1400 !! LLNL ESTIMATE
-C9H7OH+OH=>C9H6OH+H2O 6.70E+05 2.110 -2715 !! LLNL ESTIMATE
-C9H7OH+HO2=>C9H6OH+H2O2 1.68E+00 3.777 1731 !! LLNL ESTIMATE
-C9H7OH+CH3=>C9H6OH+CH4 8.73E-01 3.494 1400 !! LLNL ESTIMATE
-
-
-C9H7OH-2+O2=>C9H6OH+HO2 2.44E+13 0.000 31974 !! LLNL A*EXP(-2) FOR ALLYLIC, A=>DEG*9E+13, E=>DH298+2RT, T=>1000K
-C9H7OH-2+H=>C9H6OH+H2 1.08E+05 2.666 1400 !! LLNL ESTIMATE
-C9H7OH-2+O=>C9H6OH+OH 2.87E+07 1.858 2045 !! LLNL ESTIMATE
-C9H7OH-2+OH=>C9H6OH+H2O 1.34E+06 2.110 -1850 !! LLNL ESTIMATE
-C9H7OH-2+HO2=>C9H6OH+H2O2 3.37E+00 3.777 5080 !! LLNL ESTIMATE
-C9H7OH-2+CH3=>C9H6OH+CH4 1.75E+00 3.494 1400 !! LLNL ESTIMATE
-
-C9H6O+H=TXC9H7O 1.97E+32 -5.630 11420 !! LLNL TABLE S2 P1=W2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 4.43E+82 -21.480 30420 /
-PLOG / 3.95E-02 2.97E+68 -17.810 18690 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.7%, 2.6%
-PLOG / 1.00E+00 1.93E+78 -19.590 32250 /
-PLOG / 1.00E+00 1.01E+79 -20.900 23580 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.2%, 3.4%
-PLOG / 1.00E+01 2.00E+62 -15.370 19630 /
-PLOG / 1.00E+01 2.66E+74 -17.960 35460 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.7%, 15.1%
-PLOG / 1.00E+02 7.98E+55 -12.230 29130 /
-PLOG / 1.00E+02 7.25E+47 -10.810 14780 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 8.9%, 25.9%
-
-TXC9H7O=>A1C2H3-+CO 5.88E+47 -9.200 71340 !! LLNL TABLE S2 W2=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 6.97E+104 -27.000 94510 /
-PLOG / 3.95E-02 3.54E+64 -15.250 71140 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 0.7%, 2.2%
-PLOG / 1.00E+00 2.52E+104 -26.260 98910 /
-PLOG / 1.00E+00 2.16E+54 -11.810 68830 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 0.8%, 1.7%
-PLOG / 1.00E+01 3.12E+63 -14.089 76546 /
-PLOG / 1.00E+01 1.33E+13 -16.320 65337 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN = 18%, MEAN = 19%, MAX = 103% @500K
-PLOG / 1.00E+02 4.74E+48 -9.435 72257 /
-PLOG / 1.00E+02 2.80E+14 -14.196 72862 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN = 17%, MEAN = 17%, MAX = 74% @500K
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 1.71E+32 -4.670 62480 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+01 -7.56E+66 -14.060 96330 / !OK ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.6%, 13.7%
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 1.78E+30 -3.940 63480 /
-!REFIT TO AVOID NEGATIVE A-FACTOR!PLOG / 1.00E+02 -2.28E+92 -20.580 130000 / !OK ! FIT BTW. 500 AND 2000 K WITH MAE OF 8.3%, 33.6%
-
-
-C9H6OH+O2=>A1CHO+CO+HCO 8.7700e+01 3.110 23496.00 !! C5H5+O2 ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
- DUPLICATE
-C9H6OH+O2=>A1CHO+CO+HCO 7.4200e+08 0.650 23667.00 !! C5H5+O2 ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
- DUPLICATE
-C9H6OH+O2=>A1CHO+CO+HCO 1.1100e+12 -0.280 26565.00 !! C5H5+O2 ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
- DUPLICATE
-C9H6OH+O2=>A1CHO+CO+HCO 5.4500e+01 2.850 25001.00 !! C5H5+O2 ref. A.D. Oleinikov et al. / Combustion and Flame 191 (2018) 309-319
- DUPLICATE
-TXC9H7O+O2=>A1CHO+CO+HCO 2.800e+08 1.300 17667.30 !! A1O+O2=OC6H4O+OH
-
-!!C9H7+C3H3=H2+A2R5 1.2500e+12 0.000 7000.00
-
-
-!! warning: Some species in Peng Liu's work are duplicates. This was
-!! fixed in the reactions below
-!!
-!! Used Chu study
-!! A2R5+H=>N1-CS41+H2 1.47E+8 1.844 18.02e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS41+H2=>A2R5+H 2.20E+4 2.647 4.52e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5+H=>A2R5-1+H2 2.63E+7 2.003 15.42e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5-1+H2=>A2R5+H 1.18E+4 2.671 5.03e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5+H=>A2R5-2+H2 4.39E+7 1.941 14.27e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5-2+H2=>A2R5+H 1.11E+4 2.667 5.09e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5+H=>A2R5X+H2 4.13E+7 1.946 14.81e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5X+H2=>A2R5+H 1.31E+4 2.649 4.00e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-
-A2R5+OH=>N1-CS41+H2O 1.84E+5 2.585 39.20e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-N1-CS41+H2O=>A2R5+OH 8.65E-3 4.353 30.28e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5+OH=>A2R5-1+H2O 1.64E+3 3.045 2.46e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1+H2O=>A2R5+OH 9.83E-1 3.766 5.20e+02 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5+OH=>A2R5-2+H2O 1.31E+3 3.070 2.60e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-2+H2O=>A2R5+OH 5.07E-1 3.829 9.40e+02 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5+OH=>A2R5X+H2O 6.40E+2 3.127 1.84e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5X+H2O=>A2R5+OH 1.01E+0 3.735 1.15e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-
-A2R5+CH3=>N1-CS41+CH4 9.30E+0 3.737 14.18e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-N1-CS41+CH4=>A2R5+CH3 1.30E+1 3.886 1.56e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5+CH3=>A2R5-1+CH4 2.11E+1 3.635 12.37e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1+CH4=>A2R5+CH3 4.73E+0 3.989 3.18e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5+CH3=>A2R5-2+CH4 1.88E+1 3.652 12.38e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-2+CH4=>A2R5+CH3 1.65E+0 4.057 3.32e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5+CH3=>A2R5X+CH4 5.89E+0 3.725 12.43e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5X+CH4=>A2R5+CH3 1.60E+0 4.028 1.94e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-
-!! M1 pathway
-!! N1-CS41+C2H2=>N1-CS45 8.98E+6 1.9870 3.1e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS45=>N1-CS41+C2H2 2.80E+16 -0.2417 49.56e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS45=>N1-CS47+H 1.27E+8 1.6793 29.73e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS47+H=>N1-CS45 9.11E+8 1.4563 6.18e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-N1-CS45=>M1-7 2.40E+8 1.1914 28.86e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-7=>N1-CS45 6.93E+5 1.9041 20.56e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-N1-CS47+H=>M1-4+H2 2.00E+8 1.8265 18.7e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-4+H2=>N1-CS47+H 2.92E+6 2.0968 6.8e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-4+C2H2=>M1-5 2.68E+5 2.3300 1.29e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-5=>M1-4+C2H2 1.73E+16 -0.1755 49.4e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-5=>P1-6 9.25E+11 0.0000 5.24e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P1-6=>M1-5 5.59E+5 2.4063 55.05e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-7+C2H2=>M1-8 1.28E+2 3.1150 1.42e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-8=>M1-7+C2H2 5.63E+12 0.8044 49.38e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-8=>M1-9 1.44E+12 0.0000 4.38e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-9=>M1-8 1.76E+6 2.1245 48.38e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-9=>FLTN+H 2.16E+8 1.5085 22.39e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-FLTN+H=>M1-9 2.21E+8 1.5603 6.0e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-5=>P1-11+H 6.70E+11 0.806 36.16e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P1-11+H=>M1-5 4.09E+8 1.555 6.79e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M1-8=>P1-12+H 7.94E+11 0.7972 36.56e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P1-12+H=>M1-8 1.17E+8 1.658 6.52e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-
-!! M2 pathway
-!! A2R5-1+C2H2=>N1-CS44 9.27E+02 3.1080 2.21e+03 !! M2-2 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS44=>A2R5-1+C2H2 6.23E+12 0.8752 44.96e+03 !! M2-2 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS44=>N1-CS44 7.31E+12 -0.0698 3.9e+03 !! M2-2=>M2-34 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS44=>N1-CS44 1.88E+12 0.0455 3.2e+03 !! M2-34=>M2-2 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-N1-CS44=>M2-35 1.21E+11 0.2198 18.99e+03 !! M2-34 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-35=>N1-CS44 1.99E+13 0.1506 31.22e+03 !! M2-34 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-35=>P2-36+H 1.48E+12 0.8499 42.88e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-36+H=>M2-35 3.45E+08 1.648 1.47e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-35=>P2-37 5.95E+10 0.7596 27.66e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-37=>M2-35 2.11E+09 0.8958 35e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS44=>A2R5-1C2H+H 5.01E+11 0.8499 36.78e+03 !! M2-2 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5-1C2H+H=>N1-CS44 3.97E+08 1.576 6.59e+03 !! M2-2 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1C2H+H=>M2-4+H2 1.76E+08 1.774 15.72e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-4+H2=>A2R5-1C2H+H 8.05E+03 2.701 5.04e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1C2H+H=>M2-5+H2 2.41E+08 1.734 15.31e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-5+H2=>A2R5-1C2H+H 1.09E+04 2.676 4.81e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1C2H+H=>M2-6+H2 1.28E+08 1.813 15.2e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-6+H2=>A2R5-1C2H+H 2.39E+04 2.574 5.15e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1C2H+H=>M2-7+H2 4.52E+07 1.941 14.41e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-7+H2=>A2R5-1C2H+H 1.35E+04 2.641 5.12e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1C2H+H=>M2-8+H2 7.84E+07 1.868 14.87e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-8+H2=>A2R5-1C2H+H 1.00E+04 2.681 5.07e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1C2H+H=>M2-9+H2 3.48E+08 1.742 18.39e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-9+H2=>A2R5-1C2H+H 5.81E+04 2.53 4.76e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-1C2H+H=>M2-10+H2 1.49E+08 1.844 18.95e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-10+H2=>A2R5-1C2H+H 3.93E+04 2.573 4.53e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-4+C2H2=>M2-11 2.56E+04 2.529 2.16e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-11=>M2-4+C2H2 3.27E+14 0.1993 43.46e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-11=>P2-12 7.47E+11 -0.0057 4.36e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-12=>M2-11 1.44E+13 0.4746 56.3e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-11=>P2-13+H 1.30E+11 0.9589 35.9e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-13+H=>M2-11 2.09E+8 1.628 6.66e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-5+C2H2=>M2-14 3.66E+5 2.294 2.98e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-14=>M2-5+C2H2 2.10E+15 0.0826 45.5e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-14=>P2-15+H 3.36E+11 0.8922 41.44e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-15+H=>M2-14 4.52E+8 1.556 6.91e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-14=>M2-16 2.18E+11 0.2116 17.33e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-16=>M2-14 6.10E+12 0.2821 33.42e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-16=>P2-17+H 7.18E+11 0.7688 33.64e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-17+H=>M2-16 7.86E+7 1.68 4.62e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-6+C2H2=>M2-18 2.43E+5 2.346 3.00e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-18=>M2-6+C2H2 1.22E+15 0.1548 45.58e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-18=>P2-19+H 1.59E+11 0.9882 36.02e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-19+H=>M2-18 2.07E+8 1.657 6.86e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-18=>M2-20 6.24E+11 0.0812 17.84e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-20=>M2-18 6.61E+12 0.2698 32.76e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-20=>P2-17+H 7.94E+11 0.7497 32.78e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-17+H=>M2-20 1.60E+8 1.588 5.06e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-7+C2H2=>M2-21 1.05E+7 1.926 4.16e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-21=>M2-7+C2H2 3.97E+16 -0.3062 45.58e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-21=>P2-22+H 1.51E+11 0.9143 36.34e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-22+H=>M2-21 2.64E+8 1.612 2.95e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-8+C2H2=>M2-23 2.50E+6 2.089 1.85e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-23=>M2-8+C2H2 1.09E+16 -0.1312 44.2e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-23=>P2-24+H 2.34E+11 0.9054 36.28e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-24+H=>M2-23 3.97E+8 1.576 6.60e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-23=>M2-29 1.31E+11 0.2184 18.94e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-29=>M2-23 5.10E+12 0.3307 31.84e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-29=>P2-31 3.80E+10 0.8187 27.84e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-31=>M2-29 1.71E+9 0.8614 34.38e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-29=>P2-30+H 2.69E+12 0.788 44.3e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-30+H=>M2-29 4.09E+8 1.637 1.46e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-9+C2H2=>M2-25 4.06E+7 1.798 6.82e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-25=>M2-9+C2H2 3.06E+16 -0.1361 51.4e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-25=>P2-26+H 6.56E+11 0.8347 36.7e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-26+H=>M2-25 4.01E+8 1.557 5.864e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-25=>M2-32 1.98E+11 0.2552 28.16e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-32=>M2-25 1.39E+13 0.1699 25.92e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-32=>P2-30+H 7.94E+11 0.7896 32.6e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-30+H=>M2-32 6.75E+8 1.46 3.73e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-10+C2H2=>M2-27 6.48E+0 3.485 0.12e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-27=>M2-10+C2H2 3.08E+10 1.234 46.98e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M2-27=>P2-28+H 2.08E+11 0.8458 36.72e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-28+H=>M2-27 2.22E+8 1.597 6.74e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-
-!! M2 pathway !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5-2+C2H2=>A2R5C2H2 2.94E+3 2.991 3.52e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5C2H2=>A2R5-2+C2H2 7.44E+5 2.692 35.4e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5C2H2=>A2R5-2C2H+H 1.27E+8 1.81 31.36e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5-2C2H+H=>A2R5C2H2 9.06E+8 1.5 6.50e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-2C2H+H=>M3-4+H2 2.22E+8 1.75 16.00e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-4+H2=>A2R5-2C2H+H 8.89E+5 2.17 6.94e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-4+C2H2=>M3-11 1.07E+6 2.14 3.37e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-11=>M3-4+C2H2 9.05E+7 2.01 35.66e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-11=>P2-13+H 1.12E+8 1.79 31.56e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! P3-12 is P2-13
-P2-13+H=>M3-11 3.20E+8 1.57 6.66e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! P3-12 is P2-13
-M3-11=>P3-13 2.66E+11 0.18 4.16e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-13=>M3-11 8.59E+10 1.1 85.01e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! M3-11=>M3-35 3.64E+12 0.03 2.86e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! M3-35 is a conformer of M3-11 and replaced due its similarity
-!! M3-35=>M3-11 3.75E+11 0.22 2.08e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! M3-35 is a conformer of M3-11 and replaced due its similarity
-M3-11=>M3-36 3.71E+10 0.34 16.43e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! M3-35
-M3-36=>M3-11 2.01E+9 1.19 25.96e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! M3-35
-M3-36=>P3-37+H 9.67E+7 1.92 37.04e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-37+H=>M3-36 2.57E+8 1.67 1.55e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-2C2H+H=>M3-5+H2 1.97E+8 1.81 18.17e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-5+H2=>A2R5-2C2H+H 2.93E+8 1.55 8.69e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-5+C2H2=>M3-14 3.71E+11 0.9496 6.36e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-14=>M3-5+C2H2 4.04E+9 1.662 43.24e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-14=>P3-15+H 1.15E+8 1.79 31.09e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-15+H=>M3-14 1.10E+9 1.43 6.28e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-14=>M3-32 2.16E+11 0.2379 27.5e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-32=>M3-14 1.17E+13 0.1937 22.1e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-32=>P3-37+H 1.08E+12 0.7387 33.5e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! P3-37
-P3-37+H=>M3-32 3.28E+8 1.54 3.42e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! P3-37
-A2R5-2C2H+H=>M3-6+H2 1.97E+8 1.81 18.17e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-6+H2=>A2R5-2C2H+H 4.04E+6 2.04 6.79e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-6+C2H2=>M3-16 2.96E+10 1.023 6.15e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-16=>M3-6+C2H2 1.02E+10 1.528 42.72e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-16=>P3-17+H 1.15E+8 1.79 31.18e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-17+H=>M3-16 6.06E+8 1.5 6.00e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-16=>M3-39 2.49E+11 0.2168 28.08e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-39=>M3-16 3.97E+12 0.3271 25.72e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-39=>P3-21+H 4.14E+11 0.8662 32.64e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! P3-40
-P3-21+H=>M3-39 2.86E+8 1.565 3.574e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! P3-40
-A2R5-2C2H+H=>M3-7+H2 2.30E+8 1.74 14.96e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-7+H2=>A2R5-2C2H+H 7.13E+5 2.19 6.91e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-7+C2H2=>M3-18 4.19E+7 1.783 4.95e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-18=>M3-7+C2H2 8.84E+7 2.04 35.87e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-18=>P2-22+H 1.08E+8 1.77 31.79e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! P3-19 is P2-22
-P2-22+H=>M3-18 3.24E+8 1.6 6.45e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! P3-19 is P2-22
-M3-18=>M3-20 7.06E+11 0.0 19.29e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-20=>M3-18 1.46E+8 1.5 24.80e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-20=>P3-21+H 9.97E+7 1.91 36.78e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-21+H=>M3-20 3.77E+8 1.63 1.72e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-20=>P3-22 1.57E+8 1.42 23.81e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-22=>M3-20 1.19E+9 0.91 33.91e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-2C2H+H=>M3-8+H2 2.27E+8 1.74 14.73e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-8+H2=>A2R5-2C2H+H 1.39E+6 2.11 7.37e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-8+C2H2=>M3-23 2.14E+8 1.571 5.66e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-23=>M3-8+C2H2 1.48E+10 1.356 36.32e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-23=>P3-24+H 1.12E+8 1.73 31.95e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-24+H=>M3-23 3.21E+8 1.58 6.67e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-2C2H+H=>M3-9+H2 2.25E+8 1.74 15.37e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-9+H2=>A2R5-2C2H+H 1.96E+6 2.08 7.34e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-9+C2H2=>M3-25 1.86E+7 1.846 4.624e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-25=>M3-9+C2H2 1.69E+9 1.672 35.18e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-25=>P3-26+H 1.19E+8 1.83 29.18e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-26+H=>M3-25 3.24E+8 1.63 6.32e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-25=>M3-27 1.33E+12 0.0 14.62e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-27=>M3-25 1.35E+8 1.52 29.23e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-27=>P2-17+H 1.18E+8 1.76 29.56e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-17+H=>M3-27 3.42E+8 1.52 4.60e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-A2R5-2C2H+H=>M3-10+H2 2.22E+8 1.75 16.08e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-10+H2=>A2R5-2C2H+H 1.45E+6 2.12 7.06e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-10+C2H2=>M3-29 1.46E+4 2.621 1.72e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-29=>M3-10+C2H2 1.88E+7 2.136 36.16e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-29=>P3-30+H 1.20E+8 1.78 31.59e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-30+H=>M3-29 3.22E+8 1.61 6.67e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-29=>M3-31 1.06E+12 0.0 16.51e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-31=>M3-29 1.60E+8 1.48 27.63e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! M3-29=>M3-33 3.26E+12 0.0 3.15e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! M3-33 is a conformer of M3-29 and replaced due to its similarity
-!! M3-33=>M3-29 3.38E+12 0.0 1.78e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! M3-33 is a conformer of M3-29 and replaced due to its similarity
-M3-29=>P3-34 4.64E+11 0.09 3.75e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! M3-33 is a conformer of M3-29 and replaced due to its similarity
-P3-34=>M3-29 1.48E+9 1.52 56.56e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449 !! M3-33 is a conformer of M3-29 and replaced due to its similarity
-M3-31=>P2-17+H 1.22E+8 1.77 28.90e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P2-17+H=>M3-31 3.29E+8 1.52 5.02e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-M3-36=>P3-41 7.35E+10 0.7334 27.86e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-P3-41=>M3-36 4.79E+9 0.8031 35.3e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-
-
-!! M4 pathway !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! Chu work is preferred
-!! A2R5X+C2H2=>N1-CS42 3.40E+6 2.05 3.46e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS42=>A2R5X+C2H2 4.18E+8 1.708 36.14e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS42=>A2R5C2H+H 1.15E+8 1.6972 30.81e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2R5C2H+H=>N1-CS42 1.09E+9 1.4775 7.01e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS42=>N1-CS48 2.79E+9 0.5968 14.77e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS48=>N1-CS42 8.11E+7 1.5649 23.38e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! N1-CS48=>A2DIR5+H 1.15E+8 1.7665 24.80e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-!! A2DIR5+H=>N1-CS48 6.12E+8 1.4394 5.39e+03 !! ref. Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449
-
-!! Phenanthrenyl (simplified description from Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449)
-!! names from Chu:
-!! N1-CS46 (3-ethynylacenaphthylene, A2R5-1C2H here because LLNL names are adoped)
-!! 3-ethynylacenaphthylene produced from / reactions to:
-!! N2-CS34 (like 3-ethynylacenaphthylene, but H-addition to the 3 position, that is, where the C2H substitute is attached)
-!! N2-CS36 (like 3-ethynylacenaphthylene, but H-addition opposite to the "3" position next to the C5 ring)
-!! N2-CS43 (C2H+CHCH substituted A2)
-!! N2-CS33 (another C2H+CHCH substituted A2)
-!! N2-CS44 (A3YXC14H9 or 1-phenanthrenyl)
-!! N1-CS44 (CHCH substituted A2R5, radical of 3-vinylacenaphthylene)
-!!
-
-A2R5-1C2H+H=>A3YXC14H9 8.21E+114 -28.07 99.1e+03 !! from Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449, based on A.S. Savchenkova, I.V. Chechet, S.G. Matveev, M. Frenklach, A.M. Mebel, Proc. Combust. Inst. (2020)
-A3YXC14H9=>A2R5-1C2H+H 2.24E+114 -27.44 156.0e+03 !! from Liu, Li, Roberts, Combustion and Flame 230 (2021) 111449, based on A.S. Savchenkova, I.V. Chechet, S.G. Matveev, M. Frenklach, A.M. Mebel, Proc. Combust. Inst. (2020)
-
-!! !! Semenikhin et al., J. Phys. Chem. A 2021, 125, 16, 3341-3354
-!! !! The current model does not have pathways to Cyclopentaphenanthrene.
-!! !! TODO: pyrene formation
-!! !! check LLNL C5PHNTHRN (Cyclopentaphenanthrene) formation from PC13H9R1 (RPHENALENE)
-!! !! and PHNCH2-1J, and RVINYLPHENALENE and via A4 oxidation (PYRENEOJ1, PYRENEOJ2)
-!!
-!! ! Thermo group additivity estimation: group(Cs-CbCbHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbCbf) +
-!! ! group(Cbf-CbCbCbf) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
-!! ! polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_5_6_ben) -
-!! ! ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Cyclopentane) - ring(Cyclopentane)
-!! !! C1=CC2=C3C(=C1)CC1=C3C(=CC=C1)C=C2
-!! !! InChI=1S/C15H10/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-8H,9H2 Cyclopentaphenanthrene
-!! C15H10 C 15H 10 G 100.000 5000.000 2717.79 1
-!! 4.26834700E+01 3.77204821E-02-1.90733974E-05 3.47752194E-09-2.23704820E-13 2
-!! -4.92149372E+03-2.39574205E+02 9.33176529E-01 9.91693379E-02-5.29889843E-05 3
-!! 1.17971202E-08-9.89013500E-13 1.77716807E+04 3.58858758E+00 4
-!!
-!!
-!! ! Thermo group additivity estimation: group(Cs-CbCbHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbCbf) +
-!! ! group(Cbf-CbCbCbf) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
-!! ! polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_5_6_ben) -
-!! ! ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Cyclopentane) - ring(Cyclopentane) + radical(Benzyl_S)
-!! !! [CH]1C2=CC=CC3=C2C2=C(C=CC=C12)C=C3
-!! !! InChI=1S/C15H9/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-9H R1
-!! C15H9 C 15H 9 G 100.000 5000.000 753.40 1
-!! -3.35530803E+00 1.05666327E-01-5.64551267E-05 1.13885212E-08-8.15251789E-13 2
-!! 3.73094761E+04 2.48839965E+01-1.28318848E+00 1.35097073E-01-1.95549885E-04 3
-!! 2.05701534E-07-8.89303797E-11 3.58497531E+04 7.85853144E+00 4
-!!
-!! ! Thermo group additivity estimation: group(Cs-CbCbHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbCbf) +
-!! ! group(Cbf-CbCbCbf) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
-!! ! polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_5_6_ben) -
-!! ! ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Cyclopentane) - ring(Cyclopentane) + radical(CbJ)
-!! !! [C]1=C2CC3=C4C(=CC=C3)C=CC(=C24)C=C1
-!! !! InChI=1S/C15H9/c1-3-10-7-8-11-4-2-6-13-9-12(5-1)14(10)15(11)13/h1-5,7-8H,9H2 R2
-!! C15H9 C 15H 9 G 100.000 5000.000 696.51 1
-!! 3.92203413E+00 8.69726902E-02-4.33513217E-05 8.58376577E-09-6.11927944E-13 2
-!! 4.80058254E+04-8.72713040E+00-1.15662108E+00 1.24791111E-01-1.43430174E-04 3
-!! 1.22209633E-07-4.77975786E-11 4.85034256E+04 1.24310668E+01 4
-!!
-!! ! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CtH) + group(Cb-Cs) + group(Cb-Cs) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbfCbf) +
-!! ! group(Cbf-CbCbCbf) + group(Cbf-CbCbCbf) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
-!! ! group(Cb-H) + group(Ct-CtCs) + group(Ct-CtH) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_6_6_naphthalene) +
-!! ! polycyclic(s2_5_6_ben) + polycyclic(s2_5_6_ben) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Cyclopentane) -
-!! ! ring(Cyclopentane)
-!! !! C#CC1C2=CC=CC3=C2C2=C1C=CC=C2C=C3
-!! !! InChI=1S/C17H10/c1-2-13-14-7-3-5-11-9-10-12-6-4-8-15(13)17(12)16(11)14/h1,3-10,13H PR1
-!! C17H10 C 17H 10 G 100.000 5000.000 776.04 1
-!! 5.62656784E+00 9.66528869E-02-4.82068270E-05 9.42978361E-09-6.62907480E-13 2
-!! 4.71431636E+04-1.75219601E+01-2.80230415E+00 1.66641698E-01-2.34792724E-04 3
-!! 2.13793080E-07-8.06967046E-11 4.76521243E+04 1.58556681E+01 4
-!!
-!!
-!! ! Thermo group additivity estimation: group(Cs-CbHHH) + group(Cb-Cs) + group(Cbf-CbfCbfCbf) + group(Cbf-CbfCbfCbf) + group(Cbf-CbCbCbf) + group(Cbf-
-!! ! CbCbCbf) + group(Cbf-CbCbCbf) + group(Cbf-CbCbCbf) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
-!! ! group(Cb-H) + group(Cb-H) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_6_6_naphthalene) +
-!! ! polycyclic(s2_6_6_naphthalene) + polycyclic(s2_6_6_naphthalene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) -
-!! ! ring(Benzene) + radical(Benzyl_P)
-!! !! [CH2]C1=C2C=CC3=C4C(=CC=C3)C=CC(=C24)C=C1
-!! !! InChI=1S/C17H11/c1-11-5-6-14-8-7-12-3-2-4-13-9-10-15(11)17(14)16(12)13/h2-10H,1H2 PR3
-!! C17H11 C 17H 11 G 100.000 5000.000 1125.72 1
-!! 2.73993508E+01 5.91965066E-02-2.78831455E-05 5.57361515E-09-4.05024346E-13 2
-!! 2.67282818E+04-1.32588801E+02-2.22043931E+00 1.10888971E-01-2.54019626E-05 3
-!! -3.81560148E-08 1.86915361E-11 3.67903938E+04 2.88892665E+01 4
-!!
-!! ! Thermo group additivity estimation: group(Cs-CbHHH) + group(Cb-Cs) + group(Cbf-CbfCbfCbf) + group(Cbf-CbfCbfCbf) + group(Cbf-CbCbCbf) + group(Cbf-
-!! ! CbCbCbf) + group(Cbf-CbCbCbf) + group(Cbf-CbCbCbf) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
-!! ! group(Cb-H) + group(Cb-H) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_6_6_naphthalene) +
-!! ! polycyclic(s2_6_6_naphthalene) + polycyclic(s2_6_6_naphthalene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) -
-!! ! ring(Benzene) + radical(Benzyl_P)
-!! !! [CH2]C1=CC2=C3C(=CC=C2)C=CC2=C3C1=CC=C2
-!! !! InChI=1S/C17H11/c1-11-10-14-6-2-4-12-8-9-13-5-3-7-15(11)17(13)16(12)14/h2-10H,1H2 PR2
-!! C17H11 C 17H 11 G 100.000 5000.000 1125.72 1
-!! 2.73993508E+01 5.91965066E-02-2.78831455E-05 5.57361515E-09-4.05024346E-13 2
-!! 2.67282818E+04-1.32588801E+02-2.22043931E+00 1.10888971E-01-2.54019626E-05 3
-!! -3.81560148E-08 1.86915361E-11 3.67903938E+04 2.88892665E+01 4
-!!
-!!
-!! ! Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cb-Cs) + group(Cb-Cs) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbfCbf) +
-!! ! group(Cb-(Cds-Cds)) + group(Cbf-CbCbCbf) + group(Cbf-CbCbCbf) + group(Cds-CdsCsH) + group(Cds-CdsCbH) + group(Cb-H) + group(Cb-H) + group(Cb-H) +
-!! ! group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_6_6_naphthalene) +
-!! ! polycyclic(s2_5_6_ben) + polycyclic(s2_5_6_ben) + polycyclic(s2_5_6_indene) + polycyclic(s2_5_5_ene_1) - ring(Benzene) - ring(Benzene) - ring(Benzene)
-!! ! - ring(Benzene) - ring(Benzene) - ring(Cyclopentane) - ring(Cyclopentane) - ring(Cyclopentane) - ring(Cyclopentene)
-!! !! C1=CC2=C3C(=C1)C1C=CC4=CC=C(C=C2)C3=C41
-!! !! InChI=1S/C17H10/c1-2-10-4-6-12-7-5-11-8-9-14-13(3-1)15(10)17(12)16(11)14/h1-9,14H PR4
-!! C17H10 C 17H 10 G 100.000 5000.000 2797.70 1
-!! 1.22983107E+02-3.56840333E-02 6.14702686E-06-8.23899350E-10 5.98456479E-14 2
-!! -4.93407755E+04-7.34276880E+02 4.36599372E+00 9.67808520E-02-4.49685386E-05 3
-!! 6.61302079E-09-1.80838632E-13 3.15602623E+04-1.40170413E+01 4
-!!
-!! ! Thermo group additivity estimation: group(Cs-CbCbHH) + group(Cb-Cs) + group(Cb-Cs) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbfCbf) + group(Cbf-CbCbCbf) +
-!! ! group(Cbf-CbCbCbf) + group(Cb-Ct) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Cb-H) + group(Ct-CtCb) +
-!! ! group(Ct-CtH) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) + polycyclic(s2_6_6_naphthalene) + polycyclic(s2_5_6_ben) +
-!! ! polycyclic(s2_5_6_ben) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Benzene) - ring(Cyclopentane) - ring(Cyclopentane)
-!! !! C#CC1=C2CC3=C4C(=CC=C3)C=CC(=C24)C=C1
-!! !! InChI=1S/C17H10/c1-2-11-6-7-13-9-8-12-4-3-5-14-10-15(11)17(13)16(12)14/h1,3-9H,10H2 PR5
-!! C17H10 C 17H 10 G 100.000 5000.000 481.79 1
-!! 6.44603078E+00 9.62231635E-02-4.85386507E-05 9.69184866E-09-6.95804070E-13 2
-!! 4.33643459E+04-2.05758404E+01-1.05635344E+00 1.31543447E-01-7.45462184E-05 3
-!! -7.04940962E-08 1.01193633E-10 4.44002509E+04 1.33884067E+01 4
-!!
-!!
-!! C15H10+H=R1+H2 1.91E+9 1.3674 4961.2
-!! C15H10+H=R1+H2 5.09E+4 2.6194 1654.6
-!!
-!! C15H10+H=R2+H2 2.20E+10 1.1799 18398
-!! C15H10+H=R2+H2 1.33E+5 2.6253 14873
-!!
-!! R1+C2H2=R2+C2H2
-!! 0.1 2.26E+70 -16.050 96291
-!! 0.1 9.73E+22 -2.9682 65331
-!! 1 2.33E+58 -12.4530 96337
-!! 10 1.41E+68 -14.8520 116810
-!! 10 6.52E+110 -32.1810 97995
-!! 100 2.37E+74 -16.2580 139440
-!! 100 6.55E+96 -27.4330 100770
-!!
-!! R1+C2H2=Pr1+H
-!! 0.1 1.86E+34 -7.0676 39228
-!! 0.1 2.80E+5 2.1390 30489
-!! 1 1.29E+10 0.8331 33406
-!! 10 1.29E+10 0.8331 33406
-!! 100 1.11E+12 0.3979 37983
-!!
-!! R1+C2H2=Pr2
-!! 0.1 1.07E+92 -21.5540 113640
-!! 0.1 6.77E+14 -1.3727 34900
-!! 1 4.62E-5 4.5100 20000
-!! 10 1.24E-12 6.8041 20220
-!! 100 6.05E-23 9.9205 17277
-!! 100 -1.42E-11 7.1700 42640
-!!
-!! R1+C2H2=Pr3
-!! 0.1 8.54E+21 -3.3363 31785
-!! 1 2.90E+57 -13.0810 62146
-!! 1 5.76E+137 -33.2040 197850
-!! 10 3.66E+52 -11.3540 68301
-!! 100 7.23E-11 5.9473 23098
-!!
-!!
-!! R1+C2H2=Pr4+H
-!! 0.1 3.17E+40 -8.1736 50972
-!! 0.1 8.60E+102 -23.4810 168600
-!! 1 3.33E+35 -6.5044 54162
-!! 10 7.31E+62 -13.9670 80070
-!! 10 2.06E+0 3.3805 42721
-!! 100 7.74E-11 6.0448 41638
-!! 100 3.54E+51 -10.4740 83749
-!!
-!! R1+C2H2=Pr5+H
-!! 0.1 1.90E+65 -14.8130 89126
-!! 0.1 3.44E+0 2.9811 49408
-!! 1 6.92E+67 -15.2700 100460
-!! 1 2.62E+12 -0.2261 64357
-!! 10 1.79E+69 -15.3540 114660
-!! 100 3.51E+15 -0.6223 79777
-!! 100 1.01E-12 -2.4904 31486
-!!
-!!
-!! R2+C2H2=R1+C2H2
-!! 0.1 6.96E+69 -15.9970 67435
-!! 0.1 1.86E+22 -2.8613 36313
-!! 1 8.85E+63 -14.0900 72130
-!! 1 6.36E+7 1.1523 36247
-!! 10 2.41E+108 -31.5030 68566
-!! 10 6.27E+67 -14.8450 88080
-!! 100 1.00E+74 -16.2450 110680
-!! 100 6.77E+95 -27.2400 71683
-!!
-!! R2+C2H2=Pr1+H
-!! 0.1 3.35E+52 -11.3670 65195
-!! 0.1 5.43E+6 1.2732 36958
-!! 1 1.25E+48 -9.8799 70526
-!! 1 1.14E-11 6.0824 34816
-!! 10 2.04E+41 -11.9700 50327
-!! 10 4.78E+52 -10.8590 86068
-!! 100 1.55E-29 11.4120 39419
-!! 100 6.50E+63 -13.6260 111630
-!!
-!! R2+C2H2=Pr2
-!! 0.1 1.40E+96 -23.5780 94451
-!! 1 1.05E+30 -5.2398 44819
-!! 10 7.02E+58 -12.6640 85136
-!! 100 1.15E+50 -9.8769 96813
-!!
-!! R2+C2H2=Pr3
-!! 0.1 1.07E+72 -16.7580 66378
-!! 1 4.76E-62 18.7060 -30384
-!! 1 4.59E+73 -16.8980 77665
-!! 10 1.28E+66 -14.5520 83062
-!! 100 3.39E+29 -4.5173 60909
-!!
-!! R2+C2H2=Pr4+H
-!! 0.1 1.26E+22 -2.2799 32800
-!! 1 1.11E+78 -17.4960 84926
-!! 1 1.74E+27 -3.7996 42297
-!! 10 9.81E-20 8.8246 20351
-!! 10 9.15E+44 -8.2774 64871
-!! 100 7.11E-36 13.4410 18096
-!! 100 3.50E+43 -7.7817 73864
-!!
-!! R2+C2H2=Pr5+H
-!! 0.1 5.52E+47 -9.1050 45725
-!! 0.1 3.08E+1 3.4965 9844
-!! 1 9.26E+29 -4.1901 31876
-!! 1 8.36E+5 2.1220 12320
-!! 10 1.26E+26 -3.1198 29012
-!! 10 4.23E+1 3.1773 11273
-!! 100 8.52E+35 -5.7772 38867
-!! 100 2.81E-6 5.4195 10461
-!!
-!! Pr1+H=R1+C2H2
-!! 0.1 2.69E+38 -7.8631 15387
-!! 0.1 3.75E+11 0.7106 7301
-!! 1 9.66E+23 -2.9811 12908
-!! 1 8.51E+23 -2.4487 27129
-!! 10 6.17E+51 -11.1440 28928
-!! 10 3.78E+12 0.4949 10444
-!! 100 1.81E+18 −1.0558 14793
-!!
-!! Pr1+H=R2+C2H2
-!! 0.1 1.59E+59 −12.8610 70797
-!! 0.1 2.95E+13 −0.2298 42708
-!! 1 6.59E+54 −11.3850 76190
-!! 1 3.20E−5 4.6754 40498
-!! 10 3.74E+48 −13.6410 56234
-!! 10 1.90E+59 −12.3290 91653
-!! 100 1.07E−22 9.8815 45217
-!! 100 2.11E+70 −15.0730 117120
-!!
-!! Pr1+H=Pr2
-!! 0.1 8.45E+135 −33.3230 140360
-!! 0.1 2.19E+36 −6.8380 36936
-!! 1 1.20E+103 −30.3180 28105
-!! 1 3.64E+37 −6.6037 46669
-!! 10 1.98E+24 -2.8761 37354
-!! 10 1.16E-7 4.8512 5314
-!! 100 1.06E+22 -2.1371 38783
-!!
-!! Pr1+H=Pr3
-!! 0.1 2.53E+44 -9.4192 34813
-!! 0.1 2.11E+4 -4.6155 -12397
-!! 1 1.80E+44 -9.1468 40151
-!! 10 1.13E-67 21.4900 -21737
-!! 10 1.35E+47 -9.7425 48680
-!! 100 1.20E+92 -28.6960 25228
-!! 100 1.25E+64 -14.0450 74846
-!!
-!! Pr1+H=Pr4+H
-!! 0.1 3.92E+65 -15.5790 47753
-!! 0.1 5.86E+14 -0.6433 23750
-!! 1 6.19E+28 -4.4894 34461
-!! 10 1.33E+59 -12.8130 61592
-!! 10 2.04E-3 4.3581 24644
-!! 100 5.27E-14 7.1457 23769
-!! 100 2.12E+52 -10.5650 68148
-!!
-!! Pr1+H=Pr5+H
-!! 0.1 5.73E+110 -27.4990 106510
-!! 0.1 1.80E+36 -6.6690 52668
-!! 1 2.37E+59 -12.8280 76913
-!! 1 2.14E+108 -32.1890 68238
-!! 10 6.43E+13 0.0077 53929
-!! 100 1.55E-1 4.1637 54191
-!!
-!! Pr2=R1+C2H2
-!! 0.1 2.23E+10 1.2612 92695
-!! 1 6.26E-11 7.1541 79814
-!! 1 -1.04E-4 5.7818 99238
-!! 10 4.27E-8 6.2366 81556
-!! 100 1.85E-10 7.0511 84871
-!!
-!! Pr2=R2+C2H2
-!! 0.1 1.80E-32 12.4080 75362
-!! 1 1.56E+100 -23.5020 195630
-!! 10 4.73E-57 19.2600 64778
-!! 100 1.06E-68 22.2790 55282
-!!
-!! Pr2=Pr1+H
-!! 0.1 1.66E+11 0.8681 105830
-!! 1 -5.91E-27 10.8560 73362
-!! 1 7.35E-38 14.3460 70194
-!! 10 9.55E-14 7.6839 89807
-!! 100 2.43E-19 9.3831 90093
-!!
-!! Pr2=Pr3
-!! 0.1 4.16E+38 -11.1340 64359
-!! 0.1 6.02E+70 -16.2660 140300
-!! 1 3.35E+114 -27.7720 189620
-!! 10 8.83E-28 8.2637 34485
-!! 10 3.91E+48 -9.8548 128700
-!! 100 3.52E-93 28.5860 8037
-!!
-!! Pr2=Pr4+H
-!! 0.1 7.37E+47 -9.6974 124780
-!! 0.1 2.57E-25 9.5584 68049
-!! 1 3.43E-1 -4.4385 37148
-!! 1 2.40E+56 -11.8320 136240
-!! 10 3.57E-40 12.8990 61392
-!! 10 1.79E+68 -14.7880 154220
-!! 100 2.45E-27 8.5931 65859
-!! 100 3.53E+77 -16.9300 175750
-!!
-!! Pr2=Pr5+H
-!! 0.1 5.41E+20 -2.3045 113200
-!! 1 4.11E+93 -21.8840 187010
-!! 10 8.09E-20 8.8232 91024
-!! 100 6.01E-52 17.4970 66634
-!!
-!! Pr3=R1+C2H2
-!! 0.1 1.28E+26 -11.5380 65938
-!! 0.1 2.82E+60 -13.3180 117580
-!! 1 7.71E+60 -13.2010 124120
-!! 10 2.13E-11 6.8982 81013
-!! 100 3.48E-10 6.6746 88076
-!!
-!! Pr3=R2+C2H2
-!! 0.1 2.46E-15 -3.4315 49628
-!! 0.1 1.27E+74 -16.5680 153040
-!! 1 2.86E+93 -21.5490 179860
-!! 1 8.56E+62 -13.6540 151200
-!! 10 1.69E+72 -15.5040 172380
-!! 100 1.30E-18 9.2583 108640
-!!
-!! Pr3=Pr1+H
-!! 0.1 8.60E+46 -9.7023 121430
-!! 0.1 1.57E+37 -13.7910 85482
-!! 1 3.20E+4 -5.3749 68785
-!! 1 3.85E+51 -10.7600 130400
-!! 10 7.58E+54 -11.4370 140100
-!! 100 1.22E-37 14.1540 80336
-!!
-!! Pr3=Pr2
-!! 0.1 9.55E-11 5.7592 67347
-!! 1 1.45E-5 4.2733 68880
-!! 10 9.06E+62 -13.6230 145380
-!! 100 3.13E+77 -17.1950 171520
-!!
-!! Pr3=Pr4+H
-!! 0.1 1.16E+35 -6.0410 102650
-!! 1 2.93E+29 -4.3376 102250
-!! 10 1.62E+57 -11.9310 126610
-!! 10 8.15E+7 1.6339 93805
-!! 100 2.31E+46 −8.7317 124630
-!! 100 3.43E+0 3.5336 90898
-!!
-!! Pr3=Pr5+H
-!! 0.1 3.48E+75 −17.1520 150790
-!! 1 −8.74E+34 −6.2013 122380
-!! 2.60E+23 −2.5736 118400
-!! 10 1.35E−127 37.3800 25542
-!! 4.54E+75 −16.6430 172040
-!! 100 2.31E+46 -8.7317 124630
-!! 100 3.43E+0 3.5336 90898
-!!
-!! Pr3=Pr5+H
-!! 0.1 3.48E+75 -17.1520 150790
-!! 1 -8.74E+34 -6.2013 122380
-!! 1 2.60E+23 -2.5736 118400
-!! 10 1.35E-127 37.3800 25542
-!! 10 4.54E+75 -16.6430 172040
-!! 100 2.13E-28 1.1372 24161
-!! 100 1.26E+90 -20.3890 198530
-!!
-!! Pr4+H=R1+C2H2
-!! 0.1 1.26E+47 -9.2420 33855
-!! 0.1 3.16E+110 -24.7960 153710
-!! 1 4.10E+42 -7.7211 37229
-!! 10 2.17E+36 -5.7759 39987
-!! 100 1.34E-4 5.0622 24290
-!! 100 1.71E+59 -11.8560 67229
-!!
-!!
-!! Pr4+H=R2+C2H2
-!! 0.1 4.82E+8 2.0091 33317
-!! 0.1 6.92E+70 -14.9440 75217
-!! 1 4.92E+2 3.5676 34055
-!! 1 4.90E+62 -12.5080 76061
-!! 10 9.32E-13 7.7251 32011
-!! 10 9.58E+52 -9.6624 77079
-!! 100 8.44E-29 12.3180 29812
-!! 100 3.25E+51 -9.1525 86022
-!!
-!! Pr4+H=Pr1+H
-!! 0.1 1.23E+46 -9.2864 43816
-!! 0.1 2.06E+39 -6.5653 61933
-!! 1 4.67E+29 -4.2524 40719
-!! 10 2.09E+60 -12.6600 68135
-!! 10 2.99E-3 4.7868 30535
-!! 100 8.03E-14 7.5674 29659
-!! 100 6.60E+53 -10.4990 74841
-!!
-!!
-!! Pr4+H=Pr2
-!! 0.1 7.97E+121 -34.7690 41153
-!! 0.1 4.13E+58 -12.5140 56266
-!! 1 1.61E+47 -9.2164 49989
-!! 10 3.85E+51 -10.1690 60299
-!! 100 1.54E+59 -16.2120 24847
-!! 100 5.76E+86 -19.2400 108380
-!!
-!!
-!! Pr4+H=Pr3
-!! 0.1 3.28E+33 -5.5509 22232
-!! 1 2.45E+50 -10.1330 37476
-!! 1 3.07E+6 1.9904 11278
-!! 10 6.92E+55 -11.4880 46468
-!! 10 9.52E+5 2.2572 13404
-!! 100 3.75E+51 -10.0720 50609
-!! 100 3.96E+8 1.4631 16548
-!!
-!! Pr4+H=Pr5+H
-!! 0.1 3.41E+8 1.8131 29661
-!! 0.1 1.58E+71 -15.2450 71925
-!! 1 1.91E+2 3.4659 30453
-!! 1 5.91E+63 -13.0090 73484
-!! 10 7.48E-14 7.8237 28168
-!! 10 4.51E+53 -10.0520 74320
-!! 100 1.15E-29 12.3480 26066
-!! 100 1.15E+53 -9.7924 83952
-!!
-!!
-!! Pr5+H=R1+C2H2
-!! 0.1 3.96E+71 -16.2940 71589
-!! 0.1 5.30E+6 1.5418 31844
-!! 1 1.42E+74 -16.7490 82914
-!! 1 3.16E+18 -1.6300 46767
-!! 10 2.48E+75 -16.7850 97004
-!! 100 6.33E+21 -2.0850 62222
-!! 100 1.87E-6 -3.9537 13950
-!!
-!!
-!! Pr5+H=R2+C2H2
-!! 0.1 2.24E+14 0.4631 25029
-!! 1 7.45E+5 3.1729 23818
-!! 1 -2.23E+22 -1.0514 48667
-!! 10 2.56E+17 -0.3503 28984
-!! 100 -3.03E+21 -8.3269 -3186
-!! 100 5.05E+10 1.4774 25309
-!!
-!! Pr5+H=Pr1+H
-!! 0.1 8.49E+45 -9.3299 63869
-!! 1 2.63E+59 -12.8370 82544
-!! 1 4.54E+108 -32.2880 73960
-!! 10 7.55E+13 −0.0085 59578
-!! 100 1.82E−1 4.1478 59839
-!!
-!! Pr5+H=Pr2
-!! 0.1 9.24E+77 −18.5560 77719
-!! 1 7.44E+81 −19.1320 95791
-!! 10 1.66E+41 −7.8690 67609
-!! 100 5.62E−10 5.8037 26760
-!!
-!! Pr5+H=Pr3
-!! 0.1 1.76E+81 −19.1370 76162
-!! 1 8.36E−76 22.4340 −38635
-!! 1 1.40E+74 −16.9170 79523
-!! 10 1.04E+69 −15.2260 87464
-!! 100 7.60E+125 −39.1050 39473
-!! 100 4.98E+80 −18.1930 112240
-!!
-!! Pr5+H=Pr4+H
-!! 0.1 2.97E+8 1.3648 29461
-!! 0.1 1.40E+70 −15.4300 71164
-!! 1 1.79E+2 3.0041 30252
-!! 1 2.54E+62 −13.1070 72499
-!! 10 7.15E−14 7.3583 27964
-!! 10 1.55E+52 −10.1230 73253
-!! 100 8.08E−30 11.9180 25794
-!! 100 3.79E+51 −9.8568 82863
-
-
-!! Indenone
-!! --------
-C9H6O=>O-C6H4+C2H2+CO 4.84E+38 -6.950 91390 !! analogy C5H4O=>C2H2+C2H2+CO
-PLOG / 3.95E-02 3.32E+49 -10.310 95400 /
-PLOG / 1.00E+00 4.84E+38 -6.950 91390 /
-PLOG / 1.00E+01 5.46E+29 -4.260 87430 /
-PLOG / 1.00E+02 1.91E+23 -2.330 84440 /
-C9H6O=>A1C2H+CO 6.70E+45 -9.110 110400 !! analogy C5H4O=C4H4+CO
-PLOG / 3.95E-02 1.80E+61 -14.080 115400 /
-PLOG / 1.00E+00 6.70E+45 -9.110 110400 /
-PLOG / 1.00E+01 6.34E+35 -5.940 107500 /
-PLOG / 1.00E+02 1.36E+26 -2.970 103900 /
-C9H6O+H=A1C2H3-+CO 1.0 1.0 1.0 !! ref. GHILDINA, JPCA, 123(2019), 5741-5752
-PLOG/ 0.03 2.51e+43 -8.1056 35626 / !!
-PLOG/ 0.03 1.29e+45 -7.8003 58597 / !! 500-2500
-PLOG/ 1 2.50e+64 -13.869 54370 / !!
-PLOG/ 1 5.43e+39 -6.3765 52047 / !! 800-2500
-PLOG/ 10 3.55e+56 -11.309 56035 / !!
-PLOG/ 10 2.71e+87 -18.579 1.26e+05 / !! 800-2500
-PLOG/ 100 3.89e+118 -28.482 1.12e+05 / !!
-PLOG/ 100 9.87e+40 -6.7497 51612 / !! 800-2500
-C9H6O+H=A1CHCH+CO 1.0 1.0 1.0 !! ref. GHILDINA, JPCA, 123(2019), 5741-5752
-PLOG/ 0.03 1.90e+44 -9.0854 25015 / !!
-PLOG/ 0.03 1.74e+19 -1.3574 16970 / !! 500-2500
-PLOG/ 1 7.85e+47 -9.7588 31784 / !!
-PLOG/ 1 2.89e+29 -4.0054 31192 / !! 500-2500
-PLOG/ 10 3.99e+58 -12.689 41840 / !!
-PLOG/ 10 1.50e+27 -3.4042 28320 / !! 800-2500
-PLOG/ 100 8.09e+66 -14.741 54033 / !!
-PLOG/ 100 4.34e+36 -5.8807 40544 / !! 800-2500
-
-C9H6O+O=>A1-+HCCO+CO 2.920e+12 0.000 1809.27 !! analogy CH3CHO+O=>CH3+CO+OH
-C9H6O+OH=>A1CHO+HCCO 3.0000e+15 -1.0760e+00 +0.0000e+00 !! analgoy CH3CHO+OH=CH3+HOCHO
-C9H6O+O2=>A1O+HCCO+CO 3.6000e+14 0.000 72174 !! LLNL, A*2, A=DEG*9E+13, E=DH298+2RT, T=1000K
-
-HOA2CH3=OA2CH3+H 1.250E+67 -14.820 122641.0 !! AS 1ATM C6H5OH=C6H5O+H ZHU JPCA 107 (2003) 3696-3703 !! 8.0E+14 0.0 87000 !MM NIST 2003ZHU/BOZ3696-3703
-
-HOA2CH3+O2=OA2CH3+HO2 1.0E+13 0.0 38800.0
-HOA2CH3+H=A2OH+CH3 5.80E+13 0.00 8100.0
-HOA2CH3+H=OA2CH3+H2 1.20E+14 0.00 12400.0
-HOA2CH3+O=OA2CH3+OH 1.30E+13 0.00 2900.0
-HOA2CH3+OH=OA2CH3+H2O 2.95E+06 2.00 -1312
-HOA2CH3+HO2=OA2CH3+H2O2 1.00E+12 0.00 10000.0
-HOA2CH3+CH3=OA2CH3+CH4 1.80E+11 0.00 7700.0
-
-HOA2CH3+O2=HOA2CH2+HO2 2.10E+12 0.00 39700.0
-HOA2CH3+H=HOA2CH2+H2 1.20E+14 0.00 8400.0
-HOA2CH3+O=HOA2CH2+OH 6.30E+11 0.00 0.0
-HOA2CH3+OH=HOA2CH2+H2O 5.20E+09 1.00 870.0
-HOA2CH3+HO2=HOA2CH2+H2O2 4.00E+11 0.00 14000.0
-HOA2CH3+CH3=HOA2CH2+CH4 1.60E+12 0.00 11100.0
-
-HOA2CH2+O2=HOA2CH2OO 4.60E+11 0.00 -380.0
-!HOA2CH2+O2=HOA2CH2O+O 6.30E+12 0.00 40000.0
-!
-!AS FOR A2CH2, FROM PITSCH MODEL.
-HOA2CH2+O2=HOA2CHO+OH 3.76E+15 -1.550 11321.7
-HOA2CH2+O=HOA2CH2O 2.280E+14 0.00 0.0
-!
-!
-HOA2CH2+H=HOA2CH3 1.00E+14 0.00 0.0
-HOA2CH2+HO2=HOA2CH2OOH 5.00E+12 0.00 0.0
-HOA2CH2+CH3=A2OH+C2H4 5.00E+12 0.00 0.0
-HOA2CH2OO=HOA2CHO+OH 3.40E+09 1.00 37500.0
-HOA2CH2O=HOA2CHO+H 2.00E+13 0.00 27500.0
-HOA2CH2O+O2=HOA2CHO+HO2 6.00E+10 0.00 1600.0
-HOA2CHO+H=HOA2CO+H2 4.00E+13 0.00 3200.0
-HOA2CHO+O=HOA2CO+OH 6.00E+12 0.00 1800.0
-HOA2CHO+OH=HOA2CO+H2O 7.80E+12 0.00 0.0
-HOA2CHO+HO2=HOA2CO+H2O2 3.00E+12 0.00 11000.0
-HOA2CHO+CH3=HOA2CO+CH4 2.00E-06 5.60 1500.0
-HOA2CO=A2O+CO 4.00E+14 0.00 29500.0 !GLOBAL STEP
-HOA2CH2O+OH=HOA2CH2OOH 2.00E+13 0.00 0.0
-
-!!
-!!
-!! PAH chemistry
-!!
-!! This subset was not tested without the oxidation chemistry above
-!! and it should not be used with it.
-!!
-
-C4H5-2+C2H=2C3H3 +4.0000e+12 +0.0000e+00 +0.0000e+00 !! copied from NUIG model, ref. unclear, NUIG model says "JAM6", probably means James Miller...
-!! C5H4CH2+H=A1+H 1.500e+12 0.500 2000.48
-C5H4CH2+H=A1+H +3.0420e+36 -5.9680e+00 +2.7480e+04 !! JASPER PROC COMBUST INST 34 (2013) 279-287
-PLOG / +1.3200e-01 +4.3240e+26 -3.4460e+00 +1.2640e+04 /
-PLOG / +1.0000e+00 +3.6300e+31 -4.7480e+00 +1.8390e+04 /
-PLOG / +1.3200e+00 +1.8390e+32 -4.9310e+00 +1.9340e+04 /
-PLOG / +1.3200e+01 +3.0420e+36 -5.9680e+00 +2.7480e+04 /
-!!N-C4H5+C2H2=C5H4CH2+H 4.620e+15 -0.890 9141.97
-N-C4H5+C2H2=C5H4CH2+H +1.2300e+20 -2.0000e+00 +1.6152e+04 !! ref. SENOSIAIN J. P., AND MILLER, J. A., JPCA, 2007, 111, 3740-3747
-PLOG / +1.0000e-02 +1.5200e+15 -7.6000e-01 +8.7670e+03 /
-PLOG / +2.5000e-02 +1.5100e-68 -7.6000e-01 +8.7670e+03 /
-PLOG / +1.0000e-01 +1.5200e+15 -7.6000e-01 +8.7690e+03 /
-PLOG / +1.0000e+00 +4.6200e+15 -8.9000e-01 +9.1420e+03 /
-PLOG / +1.0000e+01 +1.7400e+19 -1.8600e+00 +1.2383e+04 /
-PLOG / +1.0000e+02 +1.2300e+20 -2.0000e+00 +1.6152e+04 /
-N-C4H5+C2H2=CH2CHCHCHCCH+H +2.9700e+10 +1.0300e+00 +1.9441e+04 !! ref. SENOSIAIN J. P., AND MILLER, J. A., JPCA, 2007, 111, 3740-3747
-PLOG / +1.0000e-02 +1.1200e+09 +1.3900e+00 +1.7333e+04 /
-PLOG / +2.5000e-02 +1.1400e+09 +1.3900e+00 +1.7341e+04 /
-PLOG / +1.0000e-01 +1.4600e+09 +1.3600e+00 +1.7440e+04 /
-PLOG / +1.0000e+00 +1.1300e+09 +1.3900e+00 +1.7333e+04 /
-PLOG / +1.0000e+01 +5.1000e+09 +1.2100e+00 +1.8012e+04 /
-PLOG / +1.0000e+02 +2.9700e+10 +1.0300e+00 +1.9441e+04 /
-CH2CHCHCHCCH+OH=>2C2H2+C2H+H2O +7.6500e+05 +2.0700e+00 +1.90553e+03 !! ref. VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318; ANALOGY
-DUPLICATE
-CH2CHCHCHCCH+OH=>2C2H2+C2H+H2O +1.7500e+06 +2.0400e+00 +4.29192e+03 !! ref. VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318; ANALOGY
-DUPLICATE
-!!I-C4H5+C2H2=C5H4CH2+H 6.800e+24 -3.450 20337.00
-I-C4H5+C2H2=C5H4CH2+H +5.2200e+41 -7.9400e+00 +3.9596936e+04 !! ref. SENOSIAIN J. P., AND MILLER, J. A., JPCA, 2007, 111, 3740-3747 (P2)
-PLOG / +1.0000e-02 +6.5000e+24 -3.4400e+00 +2.0319062e+04 /
-PLOG / +2.5000e-02 +1.0100e+34 -5.9400e+00 +2.8785669e+04 /
-PLOG / +1.0000e-01 +6.5000e+24 -3.4400e+00 +2.0319062e+04 /
-PLOG / +1.0000e+00 +6.8000e+24 -3.4500e+00 +2.0336945e+04 /
-PLOG / +1.0000e+01 +9.7000e+25 -3.7600e+00 +2.1326471e+04 /
-PLOG / +1.0000e+02 +5.2200e+41 -7.9400e+00 +3.9596936e+04 /
-I-C4H5+C2H2=C4H5-2C2H+H +4.7000e+23 -2.7300e+00 +3.6141543e+04 !! ref. SENOSIAIN J. P., AND MILLER, J. A., JPCA, 2007, 111, 3740-3747 (P4)
-PLOG / +1.0000e-02 +5.5900e+18 -1.4300e+00 +3.034149e+04 /
-PLOG / +2.5000e-02 +5.7000e+18 -1.4300e+00 +3.0351425e+04 /
-PLOG / +1.0000e-01 +7.2900e+18 -1.4600e+00 +3.0464684e+04 /
-PLOG / +1.0000e+00 +5.5900e+18 -1.4300e+00 +3.034149e+04 /
-PLOG / +1.0000e+01 +5.6200e+19 -1.6900e+00 +3.143434e+04 /
-PLOG / +1.0000e+02 +4.7000e+23 -2.7300e+00 +3.6141543e+04 /
-C4H5-2C2H+OH=>C2H2+C4H2+H+H2O +7.6500e+05 +2.0700e+00 +1.90553e+03 !! ref. VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318; ANALOGY
-DUPLICATE
-C4H5-2C2H+OH=>C2H2+C4H2+H+H2O +1.7500e+06 +2.0400e+00 +4.29192e+03 !! ref. VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318; ANALOGY
-DUPLICATE
-C4H5-2C2H+OH=>C2H3+C4H2+H2O +7.6500e+05 +2.0700e+00 +1.90553e+03 !! ref. VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318; ANALOGY
-DUPLICATE
-C4H5-2C2H+OH=>C2H3+C4H2+H2O +1.7500e+06 +2.0400e+00 +4.29192e+03 !! ref. VASU ET AL. J. PHYS. CHEM. A, 2010, 114, 8312-8318; ANALOGY
-DUPLICATE
-!! C5H4CH2=A1 1.450e+45 -8.900 97002.87
-C5H4CH2=A1 +2.9510e+31 -4.9700e+00 +8.8465e+04 !! ref. Miller,Klippenstein J. Phys. Chem. A, Vol. 107, No. 39, 2003
- PLOG / +3.9500e-02 +5.6230e+81 -1.9360e+01 +1.2150e+05 /
- PLOG / +1.0000e+00 +1.4450e+45 -8.9000e+00 +9.6999e+04 /
- PLOG / +1.0000e+01 +2.9510e+31 -4.9700e+00 +8.8465e+04 /
-!! C5H4CH2=A1-+H 2.240e+68 -14.650 142576.48
-C5H4CH2=A1-+H +8.5110e+24 -4.9700e+00 +1.1333e+05 !! ref. Miller,Klippenstein J. Phys. Chem. A, Vol. 107, No. 39, 2003
-PLOG / +3.9500e-02 +2.5700e+97 -2.3160e+01 +1.5347e+05 /
-PLOG / +1.0000e+00 +2.2390e+68 -1.4650e+01 +1.4257e+05 /
-PLOG / +1.0000e+01 +8.5110e+24 -4.9700e+00 +1.1333e+05 /
-
-N-C4H3+C2H2=A1- 4.910E+62 -1.47E+01 3.11E+04 !! MADDEN ET AL., JPCA, 101(1997), 6790-6797!! !
-N-C4H5+C2H2=A1+H +1.6500e+16 -1.0100e+00 +9.4800e+03 !! ref. SENOSIAIN J. P., AND MILLER, J. A., JPCA, 2007, 111, 3740-3747
-PLOG / +1.0000e-02 +1.3700e+16 -1.0000e+00 +8.8960e+03 /
-PLOG / +2.5000e-02 +2.9400e+16 -1.0900e+00 +9.2590e+03 /
-PLOG / +1.0000e-01 +1.3700e+16 -1.0000e+00 +8.8980e+03 /
-PLOG / +1.0000e+00 +1.3900e+16 -1.0000e+00 +8.9000e+03 /
-PLOG / +1.0000e+01 +1.6900e+16 -1.0300e+00 +8.9670e+03 /
-PLOG / +1.0000e+02 +1.6500e+16 -1.0100e+00 +9.4800e+03 /
-I-C4H5+C2H2=A1+H +5.3700e+32 -5.8400e+00 +3.5022862e+04 !! ref. SENOSIAIN J. P., AND MILLER, J. A., JPCA, 2007, 111, 3740-3747 (P1)
-PLOG / +1.0000e-02 +1.4700e+23 -3.2800e+00 +2.4907045e+04 /
-PLOG / +2.5000e-02 +1.4700e+23 -3.2800e+00 +2.4907045e+04 /
-PLOG / +1.0000e-01 +1.4700e+23 -3.2800e+00 +2.4907045e+04 /
-PLOG / +1.0000e+00 +1.6700e+23 -3.3000e+00 +2.4958707e+04 /
-PLOG / +1.0000e+01 +8.2500e+24 -3.7600e+00 +2.6562216e+04 /
-PLOG / +1.0000e+02 +5.3700e+32 -5.8400e+00 +3.5022862e+04 /
-!!A-C3H5+C3H3=>C5H4CH2+2H 2.160e+39 -7.740 23852.77
-A-C3H5+C3H3=>C5H4CH2+2H +4.4400e+23 -3.3600e+00 +1.8200e+04 !! ref. MILLER ET AL., JPCA 114 (2010), 4881-4890 (Table 1 -> cyclics)
-PLOG / +1.3200e-02 +1.1400e+45 -9.6600e+00 +1.9700e+04 /
-PLOG / +3.9500e-02 +2.2900e+43 -9.1200e+00 +2.0500e+04 /
-PLOG / +1.0000e+00 +1.8900e+38 -7.5300e+00 +2.3900e+04 /
-PLOG / +1.0000e+01 +4.4400e+23 -3.3600e+00 +1.8200e+04 /
-!PLOG / +1.0000e+02 +4.6400e+40 1.2910e+00 +1.0500e+04 / !! rlanger: using this causes convergence issues; from NUIG: KUKKADAPU1@LLNL.GOV "corrected., HPL seems wrong.."
- !! Should it be -1.2910e+00?
-2C3H3=C5H4CH2 2.8100e+60 -1.3900e+01 +2.7100e+04 !! MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3, Goutham did refits for some of the rate coefficients (KUKKADAPU1@LLNL.GOV)
-PLOG / +3.9500e-02 +1.7550e+69 -1.7000e+01 +2.5900e+04 /
-PLOG / +3.9500e-02 +1.2900e+44 -1.0300e+01 +7.9900e+03 /
-PLOG / +1.0000e+00 +4.1250e+62 -1.4700e+01 +2.5600e+04 /
-PLOG / +1.0000e+00 +2.2500e+35 -7.3700e+00 +5.9600e+03 /
-PLOG / +1.0000e+01 +4.2150e+60 -1.3900e+01 +2.7100e+04 /
-PLOG / +1.0000e+01 +5.9700e+29 -5.5000e+00 +4.6700e+03 /
-2C3H3=A1 1.9500e+50 -1.1000e+01 +2.0300e+04 !! MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +1.3000e+69 -1.6700e+01 +2.7900e+04 /
-PLOG / +3.9500e-02 +7.0400e+39 -8.8200e+00 +7.0500e+03 /
-PLOG / +1.0000e+00 +3.1600e+55 -1.2600e+01 +2.2300e+04 /
-PLOG / +1.0000e+01 +3.9000e+50 -1.1000e+01 +2.0300e+04 /
-2C3H3=A1-+H +1.8400e+26 -3.8800e+00 +2.9000e+04 !! MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +7.9000e+53 -1.1900e+01 +2.9000e+04 /
-PLOG / +3.9500e-02 +6.9000e+33 -6.7200e+00 +1.3800e+04 /
-PLOG / +1.0000e+00 +8.5000e+47 -9.9800e+00 +3.6800e+04 /
-PLOG / +1.0000e+01 +1.8400e+26 -3.8800e+00 +2.9000e+04 /
-2C3H3=C4H5-2C2H +5.3000e+60 -1.4000e+01 +2.8100e+04 !! MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3 C3H3 -> VI+V, Goutham did refits for some of the rate coefficients (KUKKADAPU1@LLNL.GOV)
-PLOG / +3.9500e-02 +4.1600e+71 -1.7600e+01 +2.9300e+04 / !! A/1.5
-PLOG / +3.9500e-02 +4.3600e+40 -9.1700e+00 +7.5700e+03 / !! A/1.5
-PLOG / +1.0000e+00 +3.1600e+59 -1.3800e+01 +2.5000e+04 / !! A/1.5
-PLOG / +1.0000e+00 +1.2800e+32 -6.3500e+00 +5.4300e+03 / !! A/1.5
-PLOG / +1.0000e+01 +5.3000e+60 -1.4000e+01 +2.8100e+04 / !! A/1.5
-PLOG / +1.0000e+01 +1.6000e+28 -5.0400e+00 +4.5200e+03 / !! A/1.5
-C4H5-2C2H=C5H4CH2 +4.9000e+26 -4.1400e+00 +6.5400e+04 !! MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +5.7500e+76 -1.8700e+01 +9.5500e+04 /
-PLOG / +1.0000e+00 +2.3400e+56 -1.2600e+01 +8.6400e+04 /
-PLOG / +1.0000e+01 +4.9000e+26 -4.1400e+00 +6.5400e+04 /
-C3H3+A-C3H5=CHCCH2CH2CHCH2 +4.0000e+12 -2.0000e-02 -1.2000e+03 !! ref. MILLER ET AL., JPCA 114 (2010), 4881-4890 (Table 1 -> well 1)
-PLOG / +1.3000e-02 +2.1100e+68 -1.6700e+01 +2.5800e+04 /
-PLOG / +1.3000e-02 +3.9500e+32 -6.6900e+00 +3.8500e+03 /
-PLOG / +3.9000e-02 +4.6600e+65 -1.5800e+01 +2.6000e+04 /
-PLOG / +3.9000e-02 +3.5300e+30 -5.9800e+00 +3.4600e+03 /
-PLOG / +1.0000e+00 +3.2700e+55 -1.2400e+01 +2.4900e+04 /
-PLOG / +1.0000e+00 +1.6000e+25 -4.1500e+00 +2.3600e+03 /
-PLOG / +1.0000e+01 +4.0000e+12 -2.0000e-02 -1.2000e+03 /
-PLOG / +1.0000e+02 +4.0000e+12 -2.0000e-02 -1.2000e+03 /
-C3H3+A-C3H5=CH2CCHCH2CHCH2 +4.5000e+12 -1.0000e-02 -1.6500e+03 !! ref. MILLER ET AL., JPCA 114 (2010), 4881-4890 (Table 1 -> well 2)
-PLOG / +1.3000e-02 +1.9600e+65 -1.5900e+01 +2.2700e+04 /
-PLOG / +1.3000e-02 +1.4600e+35 -7.4800e+00 +4.2800e+03 /
-PLOG / +3.9000e-02 +1.4200e+64 -1.5400e+01 +2.3500e+04 /
-PLOG / +3.9000e-02 +8.5500e+32 -6.6900e+00 +3.8800e+03 /
-PLOG / +1.0000e+00 +2.3000e+27 -4.7800e+00 +2.7600e+03 /
-PLOG / +1.0000e+00 +3.6300e+56 -1.2800e+01 +2.3800e+04 /
-PLOG / +1.0000e+01 +4.5000e+12 -1.0000e-02 -1.6500e+03 /
-PLOG / +1.0000e+02 +4.5000e+12 -1.0000e-02 -1.6500e+03 /
-CHCCH2CH2CHCH2=CH2CCHCH2CHCH2 +4.6800e+16 -1.7000e+00 +3.7700e+04 !! ref. MILLER ET AL., JPCA 114 (2010), 4881-4890 (Table 1 -> first reaction, second part the table)
-PLOG / +1.3200e-02 +1.6000e+43 -9.6800e+00 +4.9800e+04 /
-PLOG / +3.9500e-02 +3.0400e+40 -8.8200e+00 +4.9100e+04 /
-PLOG / +1.0000e+00 +1.2500e+32 -6.2400e+00 +4.5800e+04 /
-PLOG / +1.0000e+01 +4.2200e+24 -4.0200e+00 +4.2100e+04 /
-PLOG / +1.0000e+02 +4.6800e+16 -1.7000e+00 +3.7700e+04 /
-CH2CCHCH2CHCH2=>C5H4CH2+H+H +5.3000e+21 -3.0100e+00 +4.9000e+04 !! ref. MILLER ET AL., JPCA 114 (2010), 4881-4890 (Table 1 -> cyclics )
-PLOG / +1.3200e-02 +3.4100e+37 -8.0500e+00 +5.1000e+04 / !! Raymond Langer, changed to irreversible (observered converge issues in premixed n-heptane flames)
-PLOG / +3.9500e-02 +3.1900e+36 -7.6800e+00 +5.1300e+04 /
-PLOG / +1.0000e+00 +3.2000e+32 -6.3100e+00 +5.1600e+04 /
-PLOG / +1.0000e+01 +2.2000e+06 -4.4500e+00 +4.9400e+04 /
-PLOG / +1.0000e+02 +5.3000e+21 -3.0100e+00 +4.9000e+04 /
-CHCCH2CH2CHCH2=C5H4CH2+H+H +3.1300e+22 -3.5100e+00 +6.5000e+04 !! ref. MILLER ET AL., JPCA 114 (2010), 4881-4890 (Table 1 -> cyclics)
-PLOG / +1.3200e-02 +3.7200e+75 -1.9700e+01 +8.3500e+04 /
-PLOG / +3.9500e-02 +5.2200e+84 -2.1200e+01 +9.3200e+04 /
-PLOG / +1.0000e+00 +4.3400e+83 -2.0600e+01 +1.0200e+05 /
-PLOG / +1.0000e+01 +9.0800e+70 -1.6900e+01 +9.9900e+04 /
-PLOG / +1.0000e+02 +3.1300e+22 -3.5100e+00 +6.5000e+04 /
-C4H5-2C2H=A1 +2.8200e+51 -1.0680e+01 +1.0695e+05 !! copied from NUIG, ref. MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +6.7600e+98 -2.4580e+01 +1.2231e+05 /
-PLOG / +1.0000e+00 +1.6200e+53 -1.1340e+01 +1.0021e+05 /
-PLOG / +1.0000e+01 +2.8200e+51 -1.0680e+01 +1.0695e+05 /
-C4H5-2C2H=A1-+H +3.0900e+43 -7.9280e+00 +1.1865e+05 !! copied from NUIG, ref. MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +2.6900e+84 -2.0140e+01 +1.2190e+05 /
-PLOG / +1.0000e+00 +4.1700e+77 -1.7680e+01 +1.3352e+05 /
-PLOG / +1.0000e+01 +3.0900e+43 -7.9280e+00 +1.1865e+05 /
-C3H3+A-C3H4=C5H4CH2+H +4.7400e+11 +2.6500e-01 +1.3597e+04 !! RXNS MODELLED ACCORING TO SIMPLIEFIED PES (FIG7 &8) FROM WANG ET AL., CNF,176(2017), 23-37
-PLOG / +1.0000e-03 +3.0200e+06 +4.1900e-01 +2.5000e+03 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=13%, MEAN=13%, MAX=37% @2006K
-PLOG / +1.0000e-02 +5.1800e+18 -2.7450e+00 +1.0547e+04 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=15%, MEAN=15%, MAX=63% @2006K
-PLOG / +1.0000e-01 +5.0000e+22 -3.5000e+00 +1.5163e+04 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=11%, MEAN=11%, MAX=52% @2006K
-PLOG / +1.0000e+00 +1.6400e+21 -2.7270e+00 +1.6939e+04 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=28% @2006K
-PLOG / +1.0000e+01 +7.5000e+16 -1.2560e+00 +1.6362e+04 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=9% @2006K
-PLOG / +1.0000e+02 +4.7400e+11 +2.6500e-01 +1.3597e+04 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=2% @550K
-C3H3+P-C3H4=C5H4CH2+H +5.9800e+45 -9.5450e+00 +4.9505e+04 !! copied from NUIG, WANG ET AL., CNF,176(2017), 23-37
-PLOG / +1.0000e-03 +2.4800e+31 -6.0530e+00 +1.9361e+04 /
-PLOG / 1.00e-03 1.46e+30 -5.74 20758 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=4%, MEAN=4%, MAX=18% @2006K
-PLOG / +1.0000e-03 +4.7900e+33 -6.6560e+00 +2.2236e+04 /
-PLOG / +1.0000e-02 +1.1600e+35 -7.1250e+00 +2.1430e+04 /
-PLOG / 1.00e-02 1.44e+33 -6.627 22316 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=29% @2006K
-PLOG / +1.0000e-02 +5.0800e+35 -7.2610e+00 +2.3244e+04 /
-PLOG / +1.0000e-01 +2.0400e+41 -8.8130e+00 +2.7260e+04 /
-PLOG / 1.00e-01 5.78e+39 -8.426 28146 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=33% @2006K
-PLOG / +1.0000e-01 +4.7400e+43 -9.4520e+00 +2.9925e+04 /
-PLOG / +1.0000e+00 +7.4400e+46 -1.0229e+01 +3.4917e+04 /
-PLOG / 1.00e+0 1.23e+46 -10.068 36047 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=3%, MEAN=4%, MAX=23% @2006K
-PLOG / +1.0000e+00 +1.2200e+52 -1.1686e+01 +3.9215e+04 /
-PLOG / +1.0000e+01 +1.0500e+49 -1.0643e+01 +4.2746e+04 /
-PLOG / 1.00e+1 5.47e+48 -10.622 44077 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=4%, MEAN=4%, MAX=18% @550K
-PLOG / +1.0000e+01 +1.0200e+56 -1.2592e+01 +4.8363e+04 /
-PLOG / +1.0000e+02 +5.9800e+45 -9.5450e+00 +4.9505e+04 /
-PLOG / 1.00e+2 2.07e+45 -9.458 50839 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=17%, MEAN=18%, MAX=74% @550K
-PLOG / +1.0000e+02 +1.8000e+52 -1.1310e+01 +5.5571e+04 /
-I-C4H5+C2H=C3H3+C3H3 4.00E+12 0.000 0 !! JA Miller - estimate
-
-!!!! C7H5+C7H5 BASED ON C3H3+C3H3 !! MIYOSHI SAYS THE PES ARE SIMILAR, SO USED THE RATES FROM C3H3+C3H3 AS FIRST GUESS
-C7H5+C7H5=>A3XC14H10 6.45654E+26 -11.01 20320 !! FROM TABLE 3, MILLER ET AL., JPCA, 107 ,29, 2003,7783-7799
-PLOG/ 3.95E-02 3.23E+68 -1.67E+01 2.79E+04 /!!A/4!! RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 3.95E-02 1.77E+39 -8.82E+00 7.05E+03 /!!A/4!! RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 1.00E+00 7.90E+54 -1.26E+01 2.23E+04 /!!A/4!! RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 1.00E+01 9.75E+49 -1.10E+01 2.03E+04 /!!A/4!! RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-DUP
-!
-!!
-C7H5+C7H5=>A3XXC14H9+H 1.0467E+54 -11.88 28757. !! FROM TABLE 3, MILLER ET AL., JPCA, 107 ,29, 2003,7783-7799
-PLOG/ 3.95E-02 3.95E+53 -1.19E+01 2.90E+04 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 3.95E-02 3.45E+33 -6.72E+00 1.38E+04 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 1.00E+00 4.25E+47 -9.98E+00 3.68E+04 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 1.00E+01 9.20E+25 -3.88E+00 2.90E+04 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-!
-!
-C7H5+C7H5=>A3XC14H10 6.3069E+76 -19.07 31542. !! FROM TABLE 3, MILLER ET AL.
-PLOG/ 3.95E-02 5.85E+68 -1.70E+01 2.59E+04 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 3.95E-02 4.33E+43 -1.03E+01 7.99E+03 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 1.00E+00 1.38E+62 -1.47E+01 2.56E+04 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 1.00E+00 7.55E+34 -7.37E+00 5.96E+03 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 1.00E+01 1.41E+60 -1.39E+01 2.71E+04 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-PLOG/ 1.00E+01 1.99E+29 -5.50E+00 4.67E+03 /!!A/4 RATES REDUCED TO ACCOUNT FOR STERIC EFFECTS
-DUP
-
-!!!! C7H5+C3H3 BASED ON C3H3+C3H3
-C7H5+C3H3=A2 6.45654E+26 -11.01 20320.00 !! 2C3H3=A1 , MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +6.5000E+68 -1.6700e+01 +2.7900e+04 / !! A*0.5
-PLOG / +3.9500e-02 +3.5200E+39 -8.8200e+00 +7.0500e+03 / !! A*0.5
-PLOG / +1.0000e+00 +1.5800E+55 -1.2600e+01 +2.2300e+04 / !! A*0.5
-PLOG / +1.0000e+01 +1.9500E+50 -1.1000e+01 +2.0300e+04 / !! A*0.5
-
-!!
-C7H5+C3H3=A2-A+H 1.0467E+54 -11.88 28757.00 !! 2C3H3=A1-+H, MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +3.9500E+53 -1.1900e+01 +2.9000e+04 / !! A*0.5
-PLOG / +3.9500e-02 +3.4500E+33 -6.7200e+00 +1.3800e+04 / !! A*0.5
-PLOG / +1.0000e+00 +4.2500E+47 -9.9800e+00 +3.6800e+04 / !! A*0.5
-PLOG / +1.0000e+01 +9.2000E+25 -3.8800e+00 +2.9000e+04 / !! A*0.5
-
-!
-C7H5+C3H3=A2-B+H 1.0467E+54 -11.88 28757.00 !! 2C3H3=A1-+H, MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +3.9500E+53 -1.1900e+01 +2.9000e+04 / !! A*0.5
-PLOG / +3.9500e-02 +3.4500E+33 -6.7200e+00 +1.3800e+04 / !! A*0.5
-PLOG / +1.0000e+00 +4.2500E+47 -9.9800e+00 +3.6800e+04 / !! A*0.5
-PLOG / +1.0000e+01 +9.2000E+25 -3.8800e+00 +2.9000e+04 / !! A*0.5
-!
-C7H5+C3H3=BENZOFULVENE 6.3069E+76 -19.07 31542.00 !! 2C3H3=C5H4CH2, MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +8.7750E+68 -1.7000e+01 +2.5900e+04 / !! A*0.5
-PLOG / +3.9500e-02 +6.4500E+43 -1.0300e+01 +7.9900e+03 / !! A*0.5
-PLOG / +1.0000e+00 +2.0630E+62 -1.4700e+01 +2.5600e+04 / !! A*0.5
-PLOG / +1.0000e+00 +1.1250E+35 -7.3700e+00 +5.9600e+03 / !! A*0.5
-PLOG / +1.0000e+01 +2.1080E+60 -1.3900e+01 +2.7100e+04 / !! A*0.5
-PLOG / +1.0000e+01 +2.9850E+29 -5.5000e+00 +4.6700e+03 / !! A*0.5
-
-!! In high pressure ethylene flames, A1C2H is very sensitive to the next three reaction
-A1-+C2H2=A1CHCH 1.9100e+61 -14.550 28610.00 !! Mebel et al. PCI 2017 (Supplemental Material, Table 1, reaction1)
-!! PLOG / 4.000000e-02 2.750000e+69 -1.746000e+01 2.843000e+04 /
-!! PLOG / 1.000000e+00 1.910000e+61 -1.455000e+01 2.861000e+04 /
-!! PLOG / 1.000000e+01 1.220000e+51 -1.101000e+01 2.492000e+04 /
-!! PLOG / 1.000000e+02 1.110000e+43 -8.700000e+00 2.403000e+04 /
-PLOG / 4.000000e-02 3.575000E+69 -1.746000e+01 2.843000e+04 / !! A*1.3
-PLOG / 1.000000e+00 2.483000E+61 -1.455000e+01 2.861000e+04 / !! A*1.3
-PLOG / 1.000000e+01 1.586000E+51 -1.101000e+01 2.492000e+04 / !! A*1.3
-PLOG / 1.000000e+02 1.443000E+43 -8.700000e+00 2.403000e+04 / !! A*1.3
-A1-+C2H2=A1C2H3- 1.0 1.0 1.0 !! Mebel et al. PCI 2017 (Supplemental Material, Table 1, reaction2)
-!! PLOG /0.0394737 1.09E+75 -19.12 32380.0 /
-!! PLOG / 1.000 1.36E+75 -18.42 40880.0 /
-!! PLOG / 10.000 4.95E+69 -16.33 45900.0 /
-!! PLOG / 100.000 1.13E+48 -9.83 39300.0 /
-PLOG /0.0394737 1.417E+75 -19.12 32380.0 / !! A*1.3
-PLOG / 1.000 1.768E+75 -18.42 40880.0 / !! A*1.3
-PLOG / 10.000 6.435E+69 -16.33 45900.0 / !! A*1.3
-PLOG / 100.000 1.469E+48 -9.83 39300.0 / !! A*1.3
-A1-+C2H2=A1C2H+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017 (Supplemental Material, Table 1, reaction3)
-PLOG /0.0394737 8.56E+17 -1.33 12690 /
-PLOG / 1.000 1.10E+31 -4.83 26620 /
-PLOG / 10.000 3.38E+33 -5.39 32690 /
-PLOG / 100.000 1.13E+33 -5.11 37820 /
-
-! Te-Chun et al, J. Phys. Chem. A 2020, 124, 12, 2352-2365
-! lumped i6,i7,i8,i9 not considered
-! i3 is A1C2H5-
-! i4, i5 neglected
-
-A1-+C2H4=C2H3+A1 8.156e-03 4.488 4.420e+03
-
-!! A1CH2CH2 (i1)=C6H5CHCH3 (i2)
-A1CH2CH2=A1CHCH3 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 6.435e+10 -0.033 39.368e+03 /
-PLOG/ 0.013 2.888e-01 3.658 36.270e+03 /
-PLOG/ 0.132 3.859e-10 6.520 33.750e+03 /
-PLOG/ 1.316 2.484e-15 8.187 32.244e+03 /
-PLOG/ 13.158 3.240e-17 8.791 31.692e+03 /
-
-! i3=i1
-A1C2H5-=A1CH2CH2 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 6.552e+33 -7.692 19.608e+03 /
-PLOG/ 0.013 1.106e+20 -3.109 16.259e+03 /
-PLOG/ 0.132 4.983e+06 1.240 12.647e+03 /
-PLOG/ 1.316 3.400e-03 4.194 10.035e+03 /
-PLOG/ 13.158 8.076e-07 5.357 8.980e+03 /
-
-!!i4=i1
-!!i4=A1CH2CH2 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 8.710e+20 -4.427 3.759e+03 /
-!!PLOG/ 0.013 5.164e+17 -3.049 2.705e+03 /
-!!PLOG/ 0.132 3.812e+16 -2.334 2.340e+03 /
-!!PLOG/ 1.316 8.351e+17 -2.388 2.927e+03 /
-!!PLOG/ 13.158 7.299e+20 -2.920 4.513e+03 /
-
-!! i5=i1
-!!i5=A1CH2CH2 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 8.723e+47 -12.300 19.212e+03 /
-!!PLOG/ 0.013 1.160e+43 -10.344 18.554e+03 /
-!!PLOG/ 0.132 6.499e+37 -8.302 18.020e+03 /
-!!PLOG/ 1.316 9.382e+29 -5.537 16.598e+03 /
-!!PLOG/ 13.158 1.176e+20 -2.253 14.124e+03 /
-
-
-! i1
-A1-+C2H4=A1CH2CH2 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 2.222e+27 -5.093 7.878e+03 / !! increasing values increase the time required for
-PLOG/ 0.013 2.404e+18 -2.132 5.595e+03 / !! A1C2H3 consumption in FR's
-PLOG/ 0.132 3.382e+10 0.415 3.418e+03 /
-PLOG/ 1.316 5.163e+05 1.964 2.033e+03 /
-PLOG/ 13.158 8.387e+03 2.538 1.511e+03 /
-
-! i3 i2
-A1C2H5-=A1CHCH3 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 3.247e+42 -9.973 32.625e+03 /
-PLOG/ 0.013 9.551e+27 -5.182 30.329e+03 /
-PLOG/ 0.132 2.266e+09 0.707 26.119e+03 /
-PLOG/ 1.316 3.369e-08 5.861 21.816e+03 /
-PLOG/ 13.158 4.264e-19 9.057 18.973e+03 /
-
-! i2
-!!i4=A1CHCH3 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 4.878e+26 -5.403 23.138e+03 /
-!!PLOG/ 0.013 3.814e+13 -1.119 19.647e+03 /
-!!PLOG/ 0.132 5.823e+02 2.381 16.622e+03 /
-!!PLOG/ 1.316 1.301e-04 4.524 14.742e+03 /
-!!PLOG/ 13.158 2.092e-06 5.124 14.454e+03 /
-
-! i2
-!!i5=A1CHCH3 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 9.631e+34 -8.057 23.299e+03 /
-!!PLOG/ 0.013 1.711e+23 -4.121 20.798e+03 /
-!!PLOG/ 0.132 2.452e+14 -1.141 19.361e+03 /
-!!PLOG/ 1.316 2.327e+07 1.202 18.711e+03 /
-!!PLOG/ 13.158 1.412e-02 4.083 17.148e+03 /
-
-! i2
-A1-+C2H4=A1CHCH3 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 7.440e+29 -5.646 13.105e+03 /
-PLOG/ 0.013 1.009e+15 -0.921 10.124e+03 /
-PLOG/ 0.132 3.430e-01 3.848 6.418e+03 /
-PLOG/ 1.316 3.812e-13 7.401 3.383e+03 /
-PLOG/ 13.158 2.206e-19 9.086 1.878e+03 /
-
-!!i4=A1C2H5- 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 7.324e+43 -11.277 24.468e+03 /
-!!PLOG/ 0.013 4.762e+29 -6.499 21.231e+03 /
-!!PLOG/ 0.132 6.690e+14 -1.633 17.319e+03 /
-!!PLOG/ 1.316 7.707e+03 1.904 14.266e+03 /
-!!PLOG/ 13.158 6.303e-01 3.238 13.305e+03 /
-
-!!i5=A1C2H5- 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 8.905e+49 -13.271 24.161e+03 /
-!!PLOG/ 0.013 5.696e+38 -9.326 22.631e+03 /
-!!PLOG/ 0.132 1.873e+26 -5.082 20.665e+03 /
-!!PLOG/ 1.316 7.261e+13 -1.000 18.615e+03 /
-!!PLOG/ 13.158 2.053e+01 2.929 16.044e+03 /
-
-! i3
-A1-+C2H4=A1C2H5- 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 3.365e+33 -7.404 11.336e+03 /
-PLOG/ 0.013 6.394e+24 -4.415 10.699e+03 /
-PLOG/ 0.132 6.522e+09 0.366 7.711e+03 /
-PLOG/ 1.316 2.299e-06 5.101 3.890e+03 /
-PLOG/ 13.158 2.976e-15 7.647 1.656e+03 /
-
-!!i5=i4 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 9.585e+43 -12.133 19.552e+03 /
-!!PLOG/ 0.013 2.961e+38 -9.944 18.729e+03 /
-!!PLOG/ 0.132 2.865e+33 -7.938 18.334e+03 /
-!!PLOG/ 1.316 2.776e+26 -5.387 17.309e+03 /
-!!PLOG/ 13.158 6.340e+16 -2.147 15.133e+03 /
-
-!!A1-+C2H4=i4 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 2.393e+27 -6.057 9.130e+03 /
-!!PLOG/ 0.013 1.839e+18 -3.020 6.916e+03 /
-!!PLOG/ 0.132 2.963e+09 -0.157 4.523e+03 /
-!!PLOG/ 1.316 3.696e+03 1.745 2.843e+03 /
-!!PLOG/ 13.158 1.484e+01 2.516 2.205e+03 /
-
-!!A1-+C2H4=i5 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 3.006e+24 -5.329 11.137e+03 /
-!!PLOG/ 0.013 4.584e+15 -2.362 9.119e+03 /
-!!PLOG/ 0.132 5.810e+06 0.559 6.915e+03 /
-!!PLOG/ 1.316 1.645e+00 2.704 5.756e+03 /
-!!PLOG/ 13.158 4.403e-08 5.075 4.533e+03 /
-
-!i1=
-A1CH2CH2=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 4.510e+26 -4.511 39.056e+03 /
-PLOG/ 0.013 7.358e+17 -1.650 36.663e+03 /
-PLOG/ 0.132 1.048e+11 0.558 34.714e+03 /
-PLOG/ 1.316 1.424e+07 1.799 33.590e+03 /
-PLOG/ 13.158 6.51e+05 2.228 33.197e+03 /
-
-!i2=
-A1CHCH3=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 2.198e+23 -3.231 48.383e+03 /
-PLOG/ 0.013 3.340e+15 -0.699 46.204e+03 /
-PLOG/ 0.132 1.928e+10 0.987 44.700e+03 /
-PLOG/ 1.316 8.171e+07 1.748 44.008e+03 /
-PLOG/ 13.158 2.117e+07 1.936 43.836e+03 /
-
-! i3
-A1C2H5-=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 6.472e+35 -7.622 33.708e+03 /
-PLOG/ 0.013 8.569e+25 -4.317 32.677e+03 /
-PLOG/ 0.132 5.465e+10 0.487 29.497e+03 /
-PLOG/ 1.316 8.597e-05 4.996 25.802e+03 /
-PLOG/ 13.158 4.558e-13 7.342 23.732e+03 /
-
-!!i4=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 2.362e+31 -6.372 30.218e+03 /
-!!PLOG/ 0.013 7.541e+21 -3.262 27.706e+03 /
-!!PLOG/ 0.132 7.857e+13 -0.681 25.463e+03 /
-!!PLOG/ 1.316 1.025e+09 0.889 24.059e+03 /
-!!PLOG/ 13.158 1.690e+07 1.464 23.614e+03 /
-
-!!i5=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!PLOG/ 0.001 8.433e+27 -5.496 24.978e+03 /
-!!PLOG/ 0.013 5.255e+18 -2.448 22.728e+03 /
-!!PLOG/ 0.132 4.280e+11 -0.097 21.260e+03 /
-!!PLOG/ 1.316 7.175e+06 1.503 20.960e+03 /
-!!PLOG/ 13.158 2.969e-01 3.809 19.898e+03 /
-
-!! !i6=
-!! A1C2H5-=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!! PLOG/ 0.001 4.438e+40 -9.356 32.000e+03 /
-!! PLOG/ 0.013 1.505e+33 -6.757 30.618e+03 /
-!! PLOG/ 0.132 8.379e+23 -3.666 28.410e+03 /
-!! PLOG/ 1.316 1.340e+15 -0.792 26.066e+03 /
-!! PLOG/ 13.158 2.570e+09 1.056 24.456e+03 /
-!! DUPLICATE
-!!
-!! !i7=
-!! A1C2H5-=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!! PLOG/ 0.001 2.922e+42 -9.558 38.386e+03 /
-!! PLOG/ 0.013 5.674e+33 -6.598 36.510e+03 /
-!! PLOG/ 0.132 1.428e+24 -3.427 34.086e+03 /
-!! PLOG/ 1.316 9.341e+15 -0.765 31.854e+03 /
-!! PLOG/ 13.158 1.590e+11 0.773 30.500e+03 /
-!! DUPLICATE
-!!
-!! !i8=
-!! A1C2H5-=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!! PLOG/ 0.001 7.065e+40 -9.200 33.771e+03 /
-!! PLOG/ 0.013 3.224e+33 -6.637 32.450e+03 /
-!! PLOG/ 0.132 2.087e+24 -3.569 30.257e+03 /
-!! PLOG/ 1.316 6.840e+15 -0.797 27.991e+03 /
-!! PLOG/ 13.158 4.327e+10 0.882 26.527e+03 /
-!! DUPLICATE
-!!
-!! !i9=
-!! A1C2H5-=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!! PLOG/ 0.001 4.247e+39 -8.663 38.170e+03 /
-!! PLOG/ 0.013 3.254e+30 -5.596 36.091e+03 /
-!! PLOG/ 0.132 1.201e+21 -2.496 33.647e+03 /
-!! PLOG/ 1.316 4.506e+13 -0.088 31.593e+03 /
-!! PLOG/ 13.158 6.834e+09 1.142 30.500e+03 /
-!! DUPLICATE
-
-A1-+C2H4=A1C2H3+H 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-PLOG/ 0.001 2.943e+10 0.803 9.546e+03 /
-PLOG/ 0.013 1.308e+02 3.353 8.112e+03 /
-PLOG/ 0.132 1.167e-08 6.338 5.796e+03 /
-PLOG/ 1.316 9.485e-17 8.633 3.813e+03 /
-PLOG/ 13.158 5.403e-21 9.676 2.876e+03 /
-
-!!! !i6=
-!!! A1C2H5-=C2H3+A1 1.000e+00 0.000 0.000 !! ref. J. Phys. Chem. A 2020, 124, 12, 2352-2365
-!!! PLOG/ 0.001 3.683e+43 -10.080 35.364e+03 / ! A*0.5, to better match benzene in A1C2H5 FR
-!!! PLOG/ 0.013 1.278e+38 -8.074 34.737e+03 / ! A*0.5
-!!! PLOG/ 0.132 5.175e+29 -5.230 32.890e+03 / ! A*0.5
-!!! PLOG/ 1.316 1.176e+21 -2.392 30.640e+03 / ! A*0.5
-!!! PLOG/ 13.158 1.8575e+15 -0.513 29.022e+03 / ! A*0.5
-!! PLOG/ 0.001 7.366E+43 -10.080 35.364e+03 /
-!! PLOG/ 0.013 2.556E+38 -8.074 34.737e+03 /
-!! PLOG/ 0.132 1.035E+30 -5.230 32.890e+03 /
-!! PLOG/ 1.316 2.352E+21 -2.392 30.640e+03 /
-!! PLOG/ 13.158 3.715E+15 -0.513 29.022e+03 /
-
-!!A1C2H=A1C2H-+H 4.300e+60 -12.480 148085.56
-A1C2H-+H(+M)=A1C2H(+M) +1.0000e+14 +0.0000e+00 +0.0000e+00 !! analogy to A1CH3
-LOW / +6.6000e+75 -1.6300e+01 +7.0000e+03 /
-TROE / +1.0000e+00 +1.0000e-01 +5.8490e+02 +6.1130e+03 /
-CO / +1.5000 / CH4 / +2.0000 / H2 / +2.0000 / CO2 / +2.0000 / C2H6 / +3.0000 / H2O / +6.0000 /
-!!A1C2H+H=A1C2H-+H2 1.290e+08 1.890 17578.87
-A1C2H+H=A1C2H-+H2 5.130e+07 1.950 14523.92 !! From LPM (Milano), CCSD(T)/CBS//wB97X-D/6-311+G(d,p)
-A1C2H+OH=A1C2H-+H2O 0.463e+05 2.490 2364.70 !! analogy to A1 (A/3)
-A1C2H+CH3=A1C2H-+CH4 1.76e+02 3.2885 14601.00 !! analogy to A1 (A/3)
-
-A1CHCH=A1C2H3- 1.0 1.0 1.0 !! Mebel et al. PCI 2017, (Supplemental Material, Table 1, reaction6), model becomes stiff if rev. -> check thermodata
-PLOG /0.0394737 4.52E+42 -9.78 35080 / !! A/6.022e23 (Avogardro constant)
-PLOG / 1.000 2.44E+30 -5.73 32070 /
-PLOG / 10.000 3.65E+28 -4.97 33280 /
-PLOG / 100.000 2.01E+21 -2.72 30530 /
-A1C2H+H=A1CHCH 1.0 1.0 1.0 !! Mebel et al. PCI 2017 (Supplemental Material, Table 1, reaction4)
-PLOG /0.0394737 3.10E+68 -16.79 30930 /
-PLOG / 1.000 1.59E+62 -14.48 31760 /
-PLOG / 10.000 1.74E+51 -11.04 28020 /
-PLOG / 100.000 2.39E+44 -8.80 27100 /
-A1C2H+H=A1C2H3- 1.0 1.0 1.0 !! Mebel et al. PCI 2017, (Supplemental Material, Table 1, reaction5)
-PLOG /0.0394737 1.52E+78 -19.61 37710 /
-PLOG / 1.000 4.96E+78 -19.07 46600 /
-PLOG / 10.000 9.89E+72 -16.93 51420 /
-PLOG / 100.000 2.21E+51 -10.45 44630 /
-
-!!A1C2H-+C2H2=A2-A 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction7
-!!PLOG /0.0394737 2.88E+97 -24.74 55080 / !! replaced by Chu
-!!PLOG / 1.000 4.49E+82 -20.02 51830 /
-!!PLOG / 10.000 4.39E+77 -18.20 55590 /
-!!PLOG / 100.000 1.05E+63 -13.85 50610 /
-!!A1C2H-+C2H2=BENZOFULVENYL 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction8
-!!PLOG /0.0394737 2.71E+35 -7.778 10640 / !! replaced by Chu
-!!PLOG / 1.000 6.81E+42 -9.437 16890 /
-!!PLOG / 10.000 3.07E+51 -11.50 26120 /
-!!PLOG / 100.000 2.72E+31 -5.453 16910 /
-
-!!A1C2H-+C2H2=A2-B 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction9
-!!PLOG /0.0394737 8.87E+104 -26.75 62780 / !! replaced by Chu
-!!PLOG / 1.000 1.18E+104 -25.70 76820 /
-!!PLOG / 10.000 4.01E+98 -23.65 85700 /
-!!PLOG / 100.000 9.45E+78 -17.82 83270 /
-
-
-!!A1C2H-+C2H2=A1C2HX2+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction10
-!!PLOG /0.0394737 1.47E+34 -5.510 38260 / !! replaced by Chu
-!!PLOG / 1.000 1.76E+40 -7.036 48210 /
-!!PLOG / 10.000 4.82E+28 -3.775 42120 /
-!!PLOG / 100.000 2.50E+17 -0.635 35600 /
-!!A1C2H-+C2H2=C10H6-12+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction11
-!!PLOG /0.0394737 8.50E+53 -11.31 44760 / !! replaced by Chu
-!!PLOG / 1.000 3.87E+64 -13.98 62560 /
-!!PLOG / 10.000 9.60E+62 -13.32 70290 /
-!!PLOG / 100.000 1.08E+52 -10.12 71290 /
-!!A1C2H-+C2H2=C10H6-23+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction12
-!!PLOG /0.0394737 6.38E+60 -13.28 51290 / !! replaced by Chu
-!!PLOG / 1.000 9.25E+72 -16.30 72450 /
-!!PLOG / 10.000 1.23E+83 -18.74 94140 /
-!!PLOG / 100.000 1.42E+74 -15.94 103210 /
-!!A1C2HX2+H=A2-A 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction13
-!!PLOG /0.0394737 1.39E+99 -24.84 58630 / !! replaced by Chu
-!!PLOG / 1.000 1.01E+86 -20.60 56700 /
-!!PLOG / 10.000 1.02E+80 -18.53 59600 /
-!!PLOG / 100.000 1.14E+64 -13.83 53190 /
-!!A1C2HX2+H=BENZOFULVENYL 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction14
-!!PLOG /0.0394737 3.33E+39 -8.608 14700 / !! replaced by Chu
-!!PLOG / 1.000 5.30E+46 -10.19 21350 /
-!!PLOG / 10.000 7.37E+53 -11.84 29570 /
-!!PLOG / 100.000 4.45E+37 -6.855 23570 /
-!!A1C2HX2+H=A2-B 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction15
-!!PLOG /0.0394737 3.71E+109 -27.64 69300 / !! replaced by Chu
-!!PLOG / 1.000 6.00E+108 -26.63 83590 /
-!!PLOG / 10.000 6.64E+102 -24.46 92100 /
-!!PLOG / 100.000 2.35E+82 -18.42 88860 /
-!! Chu model does not include these isomerizations
-A1C2HX2+H=C10H6-12+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction16
-PLOG /0.0394737 4.94E+59 -12.55 52170 /
-PLOG / 1.000 7.29E+69 -15.09 69850 /
-PLOG / 10.000 6.08E+67 -14.29 77310 /
-PLOG / 100.000 6.16E+55 -10.81 77390 /
-A1C2HX2+H=C10H6-23+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction17
-PLOG /0.0394737 5.06E+67 -14.83 59750 /
-PLOG / 1.000 1.32E+79 -17.63 80720 /
-PLOG / 10.000 6.08E+88 -19.94 102250 /
-PLOG / 100.000 1.59E+79 -16.97 110840 /
-!!C10H6-12+H=A2-A 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction18
-!!PLOG /0.0394737 2.92E+83 -19.93 44880 / !! replaced by Chu
-!!PLOG / 1.000 4.27E+67 -15.15 38580 /
-!!PLOG / 10.000 3.22E+49 -9.959 26820 /
-!!PLOG / 100.000 5.33E+34 -5.755 16810 /
-!!C10H6-12+H=BENZOFULVENYL 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction19
-!!PLOG /0.0394737 3.82E+50 -10.99 25200 / !! replaced by Chu
-!!PLOG / 1.000 3.81E+61 -13.54 41180 /
-!!PLOG / 10.000 2.58E+69 -15.30 55910 /
-!!PLOG / 100.000 1.84E+45 -8.142 48480 /
-!!C10H6-12+H=A2-B 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction20
-!!PLOG /0.0394737 4.76E+85 -20.55 46410 / !! replaced by Chu
-!!PLOG / 1.000 1.90E+72 -16.43 42280 /
-!!PLOG / 10.000 2.25E+49 -9.890 27060 /
-!!PLOG / 100.000 2.01E+25 -3.125 9500 /
-C10H6-12+H=C10H6-23+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction21
-PLOG /0.0394737 5.37E+63 -13.24 57380 /
-PLOG / 1.000 4.80E+58 -11.59 62910 /
-PLOG / 10.000 1.15E+48 -8.496 62020 /
-PLOG / 100.000 1.73E+30 -3.493 54590 /
-!!C10H6-23+H=A2-A 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction22
-!!PLOG /0.0394737 1.16E+103 -25.18 63330 / !! replaced by Chu
-!!PLOG / 1.000 1.12E+103 -24.50 77920 /
-!!PLOG / 10.000 1.19E+98 -22.70 85620 /
-!!PLOG / 100.000 2.74E+67 -14.05 68970 /
-!!C10H6-23+H=BENZOFULVENYL 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction23
-!!PLOG /0.0394737 8.39E+82 -19.82 51820 / !! replaced by Chu
-!!PLOG / 1.000 4.41E+86 -20.17 68230 /
-!!PLOG / 10.000 9.14E+99 -23.28 93130 /
-!!PLOG / 100.000 4.12E+56 -10.77 74870 /
-!!C10H6-23+H=A2-B 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction24
-!!PLOG /0.0394737 1.25E+86 -20.69 43640 / !! replaced by Chu
-!!PLOG / 1.000 6.32E+78 -18.22 44420 /
-!!PLOG / 10.000 2.62E+56 -11.76 30610 /
-!!PLOG / 100.000 4.86E+26 -3.385 9000 /
-
-
-!! cis (neglected in the current model)
-!!A1CHCH-C+C2H2=C6H5CHCHCCH-C+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction28
-!!PLOG /0.0394737 1.00E+17 -0.892 11610 /
-!!PLOG / 1.000 9.88E+29 -4.41 24110 /
-!!PLOG / 10.000 1.93E+42 -7.69 37190 /
-!!PLOG / 100.000 3.97E+46 -8.72 45730 /
-!!A1CHCH-C+C2H2=C6H5CHCHCHCH 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction29
-!!PLOG /0.0394737 2.67E+58 -14.20 22280 /
-!!PLOG / 1.000 4.03E+46 -10.20 19950 /
-!!PLOG / 10.000 1.11E+42 -8.545 20420 /
-!!PLOG / 100.000 1.12E+40 -7.710 21970 /
-!!C6H5CHCHCCH-C+H=C6H5CHCHCHCH 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction30
-!!PLOG /0.0394737 4.89E+52 -12.12 20660 /
-!!PLOG / 1.000 3.93E+42 -8.771 18300 /
-!!PLOG / 10.000 7.71E+30 -5.109 14140 /
-!!PLOG / 100.000 6.91E+31 -5.246 16020 /
-
-!! A2+H=BENZOFULVENE+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction35, replaced by Mao rate
-!! PLOG /0.0394737 2.83E+14 0.215 29270 /
-!! PLOG / 1.000 2.84E+24 -2.54 37390 /
-!! PLOG / 10.000 1.42E+34 -5.14 47340 /
-!! PLOG / 100.000 7.05E+42 -7.35 60730 /
-A2+H=C6H4(C2H)(C2H3)+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction36
-PLOG /0.0394737 1.49E+14 0.980 64980 /
-PLOG / 1.000 1.80E+14 0.957 65040 /
-PLOG / 10.000 1.73E+17 0.132 63780 /
-PLOG / 100.00 1.06E+22 -1.11 72660 /
-A2+H=NAPHTHYL-H2 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction37
-PLOG /0.0394737 3.29E+69 -17.45 25830 /
-PLOG / 1.000 1.07E+63 -14.93 27250 /
-PLOG / 10.000 1.69E+43 -8.75 20040 /
-PLOG / 100.000 1.61E+38 -7.02 20030 /
-BENZOFULVENE+H=C6H4(C2H)(C2H3)+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction38
-PLOG /0.0394737 6.11E+08 2.09 47510 /
-PLOG / 1.000 5.31E+11 1.27 49800 /
-PLOG / 10.000 2.44E+13 0.823 51410 /
-PLOG / 100.000 5.54E+18 -0.595 57620 /
-BENZOFULVENE+H=NAPHTHYL-H2 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction39
-PLOG /0.0394737 2.56E+90 -25.20 27610 /
-PLOG / 1.000 1.53E+78 -20.34 28860 /
-PLOG / 10.000 4.57E+80 -20.21 37420 /
-PLOG / 100.000 4.96E+26 -3.90 13010 /
-C6H4(C2H)(C2H3)+H=NAPHTHYL-H2 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction40
-PLOG /0.0394737 3.29E+231 -73.85 59900 / !! T^-74...
-PLOG / 1.000 1.24E+79 -22.45 23120 /
-PLOG / 10.000 3.30E+80 -21.45 29410 /
-PLOG / 100.000 9.57E+46 -10.41 20340 /
-
-!!A1C2H3-+C2H2=A2+H 3.020e+03 2.550 3181.17
-A1C2H3-+C2H2=A2+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction31
-PLOG /0.0394737 3.00E+10 0.703 5530 /
-PLOG / 1.000 3.02E+10 0.702 5530 /
-PLOG / 10.000 2.75E+12 0.159 7060 /
-PLOG / 100.000 1.81E+17 -1.13 12070 /
-A1C2H3-+C2H2=BENZOFULVENE+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction32, missing in the CRECK and the Mao model
-PLOG /0.0394737 9.62E+07 1.36 10990 /
-PLOG / 1.000 1.48E+08 1.31 11160 /
-PLOG / 10.000 3.39E+09 0.944 12490 /
-PLOG / 100.000 3.71E+14 -0.391 18310 /
-A1C2H3-+C2H2=C6H4(C2H)(C2H3)+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction33, missing in the CRECK and the Mao model, wrong in early versions of Mao model
-PLOG /0.0394737 1.52e-04 4.96 16290 /
-PLOG / 1.000 1.59e-04 4.95 16300 /
-PLOG / 10.000 1.64e-04 4.95 16330 /
-PLOG / 100.000 2.32e-04 4.91 16580 /
-A1C2H3-+C2H2=NAPHTHYL-H2 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction34
-PLOG /0.0394737 7.1E+115 -35.80 36690 /
-PLOG / 1.000 4.73E+69 -20.09 17940 /
-PLOG / 10.000 1.88E+76 -20.59 25620 /
-PLOG / 100.000 4.17E+49 -11.46 20540 /
-!!A1CHCH+C2H2=A2+H 3.800e+07 1.620 4438.34
-!! A1CHCH-T (trans)
-A1CHCH+C2H2=A2+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction25
-PLOG /0.0394737 3.57E+22 -2.718 14470 /
-PLOG / 1.000 3.57E+22 -2.718 14470 /
-PLOG / 10.000 3.89E+22 -2.729 14500 /
-PLOG / 100.000 1.03E+26 -3.658 17650 /
-!! A1CHCH-T (trans)
-A1CHCH+C2H2=A1CVCCTC+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction26, wrong in early versions of Mao model
-PLOG /0.0394737 6.83E+11 0.610 24250 /
-PLOG / 1.000 7.93E+11 0.593 24310 /
-PLOG / 10.000 2.99E+12 0.437 24890 /
-PLOG / 100.000 2.81E+15 -0.355 28170 /
-A1CVCCTC+H=A2+H 1.0 1.0 1.0 !! Mebel et al. PCI 2017, reaction27
-PLOG /0.0394737 6.31E+21 -2.336 13980 /
-PLOG / 1.000 6.31E+21 -2.336 13980 /
-PLOG / 10.000 3.88E+13 0.011 8810 /
-PLOG / 100.000 2.24E+26 -3.571 18210 /
-A1C2H+C2H3=A2+H 3.60e+07 -1.44 15757.0 !! A1 (x1/3), Tokmakov and Lin, J. Phys. Chem. A, Vol. 108, No. 45, 2004
-PLOG/1.316e-04 4.83e+07 1.24 6680.3/
-PLOG/ 1.00 3.60e+07 -1.44 15757.0/
-PLOG/ 100.0 4.13e+25 -3.59 24321.0/
-
-A1C2H-+C2H4=>A2+H 9.89e+39 -7.80 27865.30 ! R2_adj = 0.94 , T RANGE = 500 - 2000 K !! Qian Mao, pers. communication 2022
-PLOG/0.1 9.89e+39 -7.80 27865.30 / ! R2_adj = 0.94 , T RANGE = 500 - 2000 K
-PLOG/1.0 4.26e+01 3.37 11517.68 / ! R2_adj = 0.90 , T RANGE = 500 - 2000 K
-PLOG/10.0 1.05e-07 5.95 14077.97 / ! R2_adj = 0.98 , T RANGE = 500 - 2000 K
-PLOG/100.0 9.69e-60 20.75 -10016.21 / ! R2_adj = 0.92 , T RANGE = 500 - 2000 K
-
-A1C2H-+C2H4=>BENZOFULVENE+H 1.57e+42 -8.40 33932.08 ! R2_adj = 0.99 , T RANGE = 500 - 2000 K !! Qian Mao, pers. communication 2022
-PLOG/0.1 1.57e+42 -8.40 33932.08 / ! R2_adj = 0.99 , T RANGE = 500 - 2000 K
-PLOG/1.0 6.76e+25 -3.50 31121.42 / ! R2_adj = 0.99 , T RANGE = 500 - 2000 K
-PLOG/10.0 4.68e+04 2.70 26027.04 / ! R2_adj = 1.00 , T RANGE = 500 - 2000 K
-PLOG/100.0 1.37e-20 9.65 18022.41 / ! R2_adj = 0.99 , T RANGE = 500 - 2000 K
-
-A2+H=>BENZOFULVENE+H 4.65e+17 -0.44 32234.34 ! R2_adj = 1.00 , T RANGE = 500 - 2000 K !! Qian Mao, pers. communication 2022
-PLOG/0.1 4.65e+17 -0.44 32234.34 / ! R2_adj = 1.00 , T RANGE = 500 - 2000 K
-PLOG/1.0 9.99e+17 -0.49 34101.01 / ! R2_adj = 1.00 , T RANGE = 500 - 2000 K
-PLOG/10.0 9.65e+20 -1.28 38533.35 / ! R2_adj = 1.00 , T RANGE = 500 - 2000 K
-PLOG/100.0 5.04e+21 -1.38 43403.12 / ! R2_adj = 1.00 , T RANGE = 500 - 2000 K
-
-BENZOFULVENE+H=>A2+H 1.02e+17 -0.64 10452.44 ! R2_adj = 0.99 , T RANGE = 500 - 2000 K !! Qian Mao, pers. communication 2022
-PLOG/0.1 1.02e+17 -0.64 10452.44 / ! R2_adj = 0.99 , T RANGE = 500 - 2000 K
-PLOG/1.0 2.02e+17 -0.68 12300.36 / ! R2_adj = 1.00 , T RANGE = 500 - 2000 K
-PLOG/10.0 1.77e+20 -1.46 16706.41 / ! R2_adj = 1.00 , T RANGE = 500 - 2000 K
-PLOG/100.0 9.61e+20 -1.57 21588.76 / ! R2_adj = 1.00 , T RANGE = 500 - 2000 K
-
-A1-+C4H4=I-C4H3+A1 1.030e+05 2.190 9446.00 !! ref. Mebel et al., J. Phys. Chem. A 2017, 121, 5, 901-926
-DUPLICATE
-A1-+C4H4=I-C4H3+A1 3.910e+02 2.960 4436.30 !! ref. Mebel et al., J. Phys. Chem. A 2017, 121, 5, 901-926
-DUPLICATE
-A1-+C4H4=N-C4H3+A1 6.950e+05 2.110 14668.00 !! ref. Mebel et al., J. Phys. Chem. A 2017, 121, 5, 901-926
-DUPLICATE
-A1-+C4H4=N-C4H3+A1 1.660e+03 2.880 8611.90 !! ref. Mebel et al., J. Phys. Chem. A 2017, 121, 5, 901-926
-DUPLICATE
-
-C3H3+C5H5=>A1C2H+H2 2.0000e+12 0.000 5000.00 !! estimate
-I-C4H5+C4H2=H+A1C2H 1.0000e+11 0.000 5000.00 !! estimate
-
-A1-+C4H4=A1CVCCTC+H 1.81E+69 -16.03 4.86E+04 !! MEBEL ET AL., J PHYS CHEM, 121 (2017),901-926
- PLOG/3.947E-02 1.81E+69 -16.03 48640.0/
- PLOG/3.947E-02 4.18E+19 -1.76 19320.0/ ! fit btw. 500 and 2500 K with MAE of 1.2%, 3.1%
- PLOG/1.000E+00 6.16E+46 -9.15 43460.0/
- PLOG/1.000E+00 4.60E+60 -15.29 33300.0/ ! fit btw. 500 and 2500 K with MAE of 5.4%, 12.4%
- PLOG/1.000E+01 1.71E+02 2.96 14790.0/
- PLOG/1.000E+01 1.53E+53 -10.70 56220.0/ ! fit btw. 500 and 2500 K with MAE of 4.8%, 13.7%
- PLOG/1.000E+02 1.23E+47 -8.81 61090.0/
- PLOG/1.000E+02 1.37E-13 7.42 10080.0/ ! fit btw. 500 and 2500 K with MAE of 6.3%, 15.6%
-
-A1-+C4H4=A1CTCCVC+H 9.34E+036 -6.72 2.58E+04 !! MEBEL ET AL., J PHYS CHEM, 121 (2017),901-926
- PLOG/3.947E-02 9.34E+36 -6.72 25850.0/
- PLOG/3.947E-02 4.63E+76 -16.56 96340.0/ ! fit btw. 500 and 2500 K with MAE of 5.0%, 18.5%
- PLOG/1.000E+00 6.43E+41 -7.82 35290.0/
- PLOG/1.000E+00 1.72E+175 -51.49 69040.0/ ! fit btw. 500 and 2500 K with MAE of 6.7%, 16.3%
- PLOG/1.000E+01 6.42E+56 -11.85 52060.0/
- PLOG/1.000E+01 7.94E+08 1.28 16580.0/ ! fit btw. 500 and 2500 K with MAE of 3.3%, 7.1%
- PLOG/1.000E+02 2.26E+35 -5.68 42490.0/
- PLOG/1.000E+02 4.66E+27 -4.96 23290.0/ ! fit btw. 500 and 2500 K with MAE of 10.3%, 28.6%
-
-A1CTCCVC+H=A2+H 2.96E+044 -8.36 3.58E+04 !! MEBEL ET AL., J PHYS CHEM, 121 (2017),901-926
- PLOG/3.947E-02 2.96E+44 -8.36 35790.0/
- PLOG/3.947E-02 4.64E+89 -19.64 112800.0/ ! fit btw. 500 and 2500 K with MAE of 5.1%, 18.4%
- PLOG/1.000E+00 6.83E+48 -9.32 44940.0/
- PLOG/1.000E+00 1.06E+182 -52.93 78610.0/ ! fit btw. 500 and 2500 K with MAE of 7.0%, 16.7%
- PLOG/1.000E+01 7.39E+53 -10.54 54340.0/
- PLOG/1.000E+01 1.39E+45 -9.51 35760.0/ ! fit btw. 500 and 2500 K with MAE of 5.2%, 9.0%
-!! PLOG/1.000E+02 -7.05E+48 -9.63 45950.0/
-!! PLOG/1.000E+02 3.53E+28 -3.50 36700.0/ ! fit btw. 500 and 2500 K with MAE of 15.3%, 37.9%
- PLOG/1.000E+02 4.86E+16 -0.07 31970.0/ ! fit btw. 500 and 2500 K with MAE of 46.0%, 117.0%
-
-!! A1CVCCTC+H=A2+H 9.31E+053 -11.45 2.78E+04 !!
-!! DUPLICATE
-!! A1CVCCTC+H=A2+H 1.08E+35 -6.12 1.38E+05 !! MEBEL ET AL., J PHYS CHEM, 121 (2017),901-926
-!! DUPLICATE
-
-A1-+C4H4=A2+H 1.260e+04 2.610 1434.03 !! ref. Mebel et al., J. Phys. Chem. A 2017, 121, 5, 901-926, there is a typo in the supplement material (IND should be A2)
- PLOG/3.9470e-02 3.050e+84 -20.96 56410.0/
- PLOG/3.9470e-02 1.610e+32 -5.92 26750.0/ ! fit btw. 500 and 2500 K with MAE of 2.0%, 5.3%
- PLOG/1.0000e+00 5.420e+191 -55.82 91430.0/ !! T^-50...
- PLOG/1.0000e+00 1.010e+67 -15.36 58800.0/ ! fit btw. 600 and 2500 K with MAE of 7.5%, 17.2%
- PLOG/1.0000e+01 2.780e+62 -15.14 52980.0/
- PLOG/1.0000e+01 3.800e+74 -17.11 76440.0/ ! fit btw. 600 and 2500 K with MAE of 4.3%, 14.0%
- PLOG/1.0000e+02 3.33e-73 23.50 -16820.0/ !! bad activation energy
- PLOG/1.0000e+02 5.400e+51 -10.55 70860.0/ ! fit btw. 500 and 2500 K with MAE of 27.1%, 73.7%
-!!A1-+C4H4=total !! ref. Mebel et al. JPCA 2017, could be used as an upper limit here (replacing A1-+C4H4=A2+H)
-!! PLOG/3.947E-02 3.98E+15 -0.77 9299.0/
-!! PLOG/3.947E-02 5.32E+05 1.90 453.3/ ! fit btw. 500 and 2500 K with MAE of 0.2%, 0.4%
-!! PLOG/1.000E+00 2.21E+26 -3.87 16580.0/
-!! PLOG/1.000E+00 1.60E+05 2.12 587.6/ ! fit btw. 500 and 2500 K with MAE of 0.2%, 0.5%
-!! PLOG/1.000E+01 1.90E+34 -6.08 22780.0/
-!! PLOG/1.000E+01 6.20E+05 1.96 955.3/ ! fit btw. 500 and 2500 K with MAE of 0.7%, 1.7%
-!! PLOG/1.000E+02 1.81E+29 -4.54 20720.0/
-!! PLOG/1.000E+02 2.14E+07 1.49 1535.0/ ! fit btw. 500 and 2500 K with MAE of 0.9%, 1.7%
-
-A2-A+C4H4=>A3XC14H10+H 3.05E+84 -20.960 56400 !!
-DUP
-A2-A+C4H4=>A3XC14H10+H 1.61E+32 -5.920 26700 !! A1-+C4H4
-DUP
-A2-A+C4H4=>A2CVCCTC+H 1.81E+69 -16.030 48600 !!
-DUP
-A2-A+C4H4=>A2CVCCTC+H 4.18E+19 -1.760 19300 !! A1-+C4H4
-DUP
-A2-A+C4H4=>A2CTCCVC+H 9.34E+36 -6.720 25800 !!
-DUP
-A2-A+C4H4=>A2CTCCVC+H 4.63E+76 -16.560 96300 !! A1-+C4H4
-DUP
-A2CTCCVC+H=>A3XC14H10+H 2.96E+44 -8.360 35800 !!
-DUP
-A2CTCCVC+H=>A3XC14H10+H 4.65E+35 -19.640 112000 !! A1-+C4H4
-DUP
-A2CVCCTC+H=>A3XC14H10+H 9.31E+53 -11.450 27800 !!
-DUP
-A2CVCCTC+H=>A3XC14H10+H 1.08E+35 -6.120 138000 !! A1-+C4H4
-DUP
-
-A2-B+C4H4=>ANT+H 3.05E+84 -20.960 56400 !!
-DUP
-A2-B+C4H4=>ANT+H 1.61E+32 -5.920 26700 !! A1-+C4H4
-DUP
-A2-B+C4H4=>A2CVCCTC-2+H 1.81E+69 -16.030 48600 !!
-DUP
-A2-B+C4H4=>A2CVCCTC-2+H 4.18E+19 -1.760 19300 !! A1-+C4H4
-DUP
-A2-B+C4H4=>A2CTCCVC-2+H 9.34E+36 -6.720 25800 !!
-DUP
-A2-B+C4H4=>A2CTCCVC-2+H 4.63E+76 -16.560 96300 !! A1-+C4H4
-DUP
-A2CTCCVC-2+H=>ANT+H 2.96E+44 -8.360 35800 !!
-DUP
-A2CTCCVC-2+H=>ANT+H 4.65E+35 -19.640 112000 !! A1-+C4H4
-DUP
-A2CVCCTC-2+H=>ANT+H 9.31E+53 -11.450 27800 !!
-DUP
-A2CVCCTC-2+H=>ANT+H 1.08E+35 -6.120 138000 !! A1-+C4H4
-DUP
-A2-B+C4H4=>A3XC14H10+H 3.05E+84 -20.960 56400 !!
-DUP
-A2-B+C4H4=>A3XC14H10+H 1.61E+32 -5.920 26700 !! A1-+C4H4
-DUP
-
-A1-+C4H2=A2-A 5.000E+12 0.000 5000.00 !! pers. communication with Qian Mao (2021)
-PLOG / 0.01 1.25E+88 -21.83035646 48863.38312/ !800-1700
-PLOG / 0.1 1.54E+81 -19.48688463 50784.82825/ !800-1800
-PLOG / 1 1.28E+76 -17.68858009 55146.74964/ !800-2000
-PLOG / 10 2.22E+58 -12.44249443 49974.16314/ !800-2500
-PLOG / 100 1.02E+35 -5.809611306 39347.39169/ !800-2500
-A1-+C4H2=A2-B 5.000E+12 0.000 5000.00 !! pers. communication with Qian Mao (2021)
-PLOG / 0.01 1.83E+87 -21.56574188 48728.51948/
-PLOG / 0.1 4.57E+85 -20.72258218 54421.45189/
-PLOG / 1 7.82E+72 -16.75534944 53604.64467/
-PLOG / 10 3.74E+63 -13.83242129 55912.53953/
-PLOG / 100 2.55E+45 -8.515323441 52892.15682/
-
-!!C4H2+A1C2H-=>A2C2HA- 5.000E+12 0.000 5000.00
-!!PLOG / 0.01 1.25E+88 -21.83035646 48863.38312/ !800-1700
-!!PLOG / 0.1 1.54E+81 -19.48688463 50784.82825/ !800-1800
-!!PLOG / 1 1.28E+76 -17.68858009 55146.74964/ !800-2000
-!!PLOG / 10 2.22E+58 -12.44249443 49974.16314/ !800-2500
-!!PLOG / 100 1.02E+35 -5.809611306 39347.39169/ !800-2500
-!!C4H2+A1C2H-=>A2C2HB- 5.000E+12 0.000 5000.00
-!!PLOG / 0.01 1.83E+87 -21.56574188 48728.51948/
-!!PLOG / 0.1 4.57E+85 -20.72258218 54421.45189/
-!!PLOG / 1 7.82E+72 -16.75534944 53604.64467/
-!!PLOG / 10 3.74E+63 -13.83242129 55912.53953/
-!!PLOG / 100 2.55E+45 -8.515323441 52892.15682/
-
-A1+N-C4H3=H+A2 5.000E+11 0.000 5000.00 !! estimate from Pejpichestakul et al., PCI 37, 2019, p. 1013-1021.
-A1+I-C4H3=H+A2 5.000E+11 0.000 5000.00 !! estimate from Pejpichestakul et al., PCI 37, 2019, p. 1013-1021.
-!! The analogy with A1+C3H3 is a significantly lower alternative to the rate coefficient estimate of Pejpichestakul et al..
-!! Using the analogy with A1+C3H3 usually decreases the predicted A2 mole fractions as contributions to the A2 formation
-!! from this reaction become negligible.
-!! A1+I-C4H3=H+A2 9.140E-02 3.400 6014.00 !! analogy with A1+C3H3, total rate coefficient, page S34 Mebel et al., Faraday Discuss. 195 (2016) 637-670.
-!! PLOG/3.947E-02 1.66E-42 15.24 -10090.0/
-!! PLOG/3.947E-02 2.63E-43 14.75 -16810.0/ ! fit btw. 500 and 2500 K with MAE of 86.3%, 496.8%
-!! PLOG/1.000E+00 4.33E-40 14.44 -8109.0/
-!! PLOG/1.000E+00 4.61E-38 13.70 -13130.0/ ! fit btw. 500 and 2500 K with MAE of 105.5%, 676.6%
-!! PLOG/1.000E+01 7.96E-29 11.46 4414.0/
-!! PLOG/1.000E+01 6.27E-25 9.88 -7434.0/ ! fit btw. 500 and 2500 K with MAE of 122.7%, 722.5%
-!! PLOG/1.000E+02 7.56E+82 -21.67 44640.0/
-!! PLOG/1.000E+02 5.03E+46 -8.86 70930.0/ ! fit btw. 500 and 2500 K with MAE of 40.5%, 220.0%
-2C5H6=>2H2+A2 2.000E+11 0.000 35000.00
-C5H6+C5H5=>H2+H+A2 3.000E+12 0.000 23000.00
-A1+C5H5=>CH3+A2 3.000E+12 0.000 23000.00
-C5H5+C5H6=>C10H10+H 3.000E+12 0.000 23000.00 !was in c1 c3 with no need to be there MP
-!!!
-C5H6+C5H5=>C9H8+CH3 3.15E+25 -3.935 23108 !! A*2 CAVALLOTTI 116 JPCA (2012) 3313-3324
-C5H6+C5H5=>A1+N-C4H5 1.49E+29 -4.515 40873 !! A CAVALLOTTI 116 JPCA (2012) 3313-3324
-C5H6+C5H5=>A1C2H3+C2H3 2.39E+65 -14.200 74645 !! A*2 CAVALLOTTI 116 JPCA (2012) 3313-3324 AS C5H5+C5H6=>VINYLFULV+C2H3
-
-C10H10=>A2+H2 .1000E+15 .000 70000.0
-A1O+A1O=>2CO+C10H10 .5000E+12 .000 12000.0
-OH+C10H10=>A1CH3-+C2H3CHO .5000E+13 .000 .0
-OH+C10H10=>CH3CHO+A1CHCH .5000E+13 .000 .0
-I-C4H5+A1=>C10H10+H 4.000E+11 .000 5000.0
-! ABSTRACTION REACTION: R+C10H10=>H+NAPH+RH
-! Number of H abstracted: 10.00
-! Type of H abstracted: [1]
-H+C10H10=>H+A2+H2 3.00000e+07 2.000 4000.000
-CH3+C10H10=>H+A2+CH4 3.00000e+05 2.000 5000.000
-C2H3+C10H10=>H+A2+C2H4 6.78000e+05 2.000 3900.000
-C2H5+C10H10=>H+A2+C2H6 2.00000e+05 2.000 6700.000
-S-C3H5+C10H10=>H+A2+C3H6 2.70000e+05 2.000 4500.000
-T-C3H5+C10H10=>H+A2+C3H6 2.70000e+05 2.000 4500.000
-A-C3H5+C10H10=>H+A2+C3H6 5.39000e+05 2.000 12800.000
-I-C4H3+C10H10=>H+A2+C4H4 4.09000e+05 2.000 5200.000
-A1-+C10H10=>H+A2+A1 3.70000e+08 1.000 2000.000
-C5H5+C10H10=>H+A2+C5H6 3.40000e+05 2.000 14000.000
-O+C10H10=>H+A2+OH 2.35000e+07 2.000 2500.000
-O2+C10H10=>H+A2+HO2 1.70000e+07 2.000 44000.000
-OH+C10H10=>H+A2+H2O 1.50000e+10 1.000 50.000
-HO2+C10H10=>H+A2+H2O2 8.00000e+06 2.000 16000.000
-C3H3+C10H10=>H+A2+A-C3H4 2.70000e+05 2.000 14000.000
-A1O+C10H10=>H+A2+A1OH 5.40000e+05 2.000 12500.000
-A1CH2+C10H10=>H+A2+A1CH3 1.35000e+05 2.000 16000.000
-A1CH3-+C10H10=>H+A2+A1CH3 3.70000e+08 1.000 2000.000
-OA1CH3+C10H10=>H+A2+HOA1CH3 2.70000e+05 2.000 12800.000
-A2-A+C10H10=>H+A2+A2 3.70000e+08 1.000 2000.000
-A2-B+C10H10=>H+A2+A2 3.70000e+08 1.000 2000.000
-A1CH2CH2+C10H10=>H+A2+A1C2H5 1.80000e+05 2.000 16000.000
-C9H7+C10H10=>H+A2+C9H8 1.30000e+05 2.000 16000.000
-A1CH2+C3H3=C10H10 1.00000E+012 0.000 3000
-
-
-!# --------------------- #
-!# Acenaphthalene - A2R5 #
-!# --------------------- #
-!! C5H5+A1CH2=>H2+2H+A2R5 2.0000e+12 0.000 6000.00 !! ref.?
-
-A2R5X+C2H3=A2R5C2H2+H 6.000e+12 0.000 0.00 !! as A1-
-A2R5C2H+OH=A2R5C2H-+H2O 6.720E+01 3.330 1455.54
-A2R5+C2H3=A2R5C2H2+H2 3.600e+17 -1.440 15757.65
-A2R5X+C2H4=A2R5C2H2+H2 3.620e+28 -4.240 23864.72
-
-A2R5C2H=A2R5C2H-+H 2.150e+60 -12.480 148076.00
-A2R5C2H+H=A2R5C2H-+H2 1.320e+08 1.880 16821.22
-A2R5C2H2=A2R5C2H+H 7.180e+10 1.020 38673.52
-
-!!
-!! Biphenyl (P2XC12H10)
-!!
-
-A1+A1-=P2XC12H10+H 5.6000e+12 -0.074 7550.00 !! 97-WANG-FRENCKLACH
- PLOG / 2.630000e-02 5.600000e+12 -7.400000e-02 7.550000e+03 /
- PLOG / 1.184000e-01 1.500000e+14 -4.500000e-01 8.915000e+03 /
- PLOG / 1.000000e+00 1.100000e+23 -2.920000e+00 1.589000e+04 /
- PLOG / 5.000000e+00 1.100000e+23 -2.920000e+00 1.589000e+04 /
-2A1-=P2XC12H10 1.6600e+64 -14.680 33262.00 !! Tranter et al., The Journal of Physical
- !! Chemistry A 114.32 (2010): 8240-8261.
- PLOG / 1.000000e-02 1.660000e+64 -1.468000e+01 3.326200e+04 / !! (main channel, 1A in Table 7)
- PLOG / 1.000000e-01 6.140000e+37 -7.140000e+00 1.570300e+04 /
- PLOG / 1.000000e+00 7.340000e+20 -2.335000e+00 4.125000e+03 /
- PLOG / 1.000000e+01 1.110000e+14 -4.050000e-01 -6.100000e+02 /
- PLOG / 1.000000e+02 3.090000e+12 3.600000e-02 -1.702000e+03 /
-2A1-=P2XXC12H9+H 7.65E-20 9.580 22900 !! Tranter et al., The Journal of Physical
- !! Chemistry A 114.32 (2010): 8240-8261.
-PLOG / 1.00E-02 1.51E+76 -16.800 78300 / !! (1B in Table 7)
-PLOG / 1.00E-01 1.20E+48 -8.820 64100 /
-PLOG / 1.00E+00 2.44E+13 0.885 43200 /
-PLOG / 1.00E+01 2.76E-12 7.720 27300 /
-PLOG / 1.00E+02 7.65E-20 9.580 22900 /
-
-P2XC12H10=P2XXC12H9+H 8.600e+60 -12.480 148076.00 !! analogy to A1
-P2XC12H10+H=P2XXC12H9+H2 4.010e+08 1.800 16352.77
-P2XC12H10+OH=P2XXC12H9+H2O 2.690e+02 3.330 1455.54
-C3H3+C9H7=>P2XC12H10 8.000e+11 0.000 7000.00
-
-A1CHCCH+C3H3=P2XC12H10 6.45654E+26 -11.01 20320.00 !! 2C3H3=A1 , MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +6.5000e+68 -1.6700e+01 +2.7900e+04 / !! A/2
-PLOG / +3.9500e-02 +3.5200e+39 -8.8200e+00 +7.0500e+03 / !! A/2
-PLOG / +1.0000e+00 +1.5800e+55 -1.2600e+01 +2.2300e+04 / !! A/2
-PLOG / +1.0000e+01 +1.9500e+50 -1.1000e+01 +2.0300e+04 / !! A/2
-DUPLICATE
-A1CHCCH+C3H3=P2XXC12H9+H 1.0467E+54 -11.88 28757.00 !! 2C3H3=A1-+H, MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG/ 3.95E-02 7.900E+53 -1.19E+01 2.90E+04 / !! A*0.5
-PLOG/ 3.95E-02 6.900E+33 -6.72E+00 1.38E+04 / !! A*0.5
-PLOG/ 1.00E+00 8.500E+47 -9.98E+00 3.68E+04 / !! A*0.5
-PLOG/ 1.00E+01 1.835E+26 -3.88E+00 2.90E+04 / !! A*0.5
-
-A1CHCCH+C3H3=P2XC12H10 6.3069E+76 -19.07 31542.00 !! 2C3H3=A1 , MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG/ 3.95E-02 2.34E+69 -1.70E+01 2.59E+04 /!!
-PLOG/ 3.95E-02 1.73E+44 -1.03E+01 7.99E+03 /!!
-PLOG/ 1.00E+00 5.49E+62 -1.47E+01 2.56E+04 /!!
-PLOG/ 1.00E+00 3.02E+35 -7.37E+00 5.96E+03 /!!
-PLOG/ 1.00E+01 5.62E+60 -1.39E+01 2.71E+04 /!!
-PLOG/ 1.00E+01 7.95E+29 -5.50E+00 4.67E+03 /!!
-DUPLICATE
-
-A1CCCH2+H=A1CCCH3 6.40E+13 0.102 -31.20 !! C3H3+H=P-C3H4 !! MILLER&KLIPPENSTEIN, JPCA, 107 (2003),2680-2692
-PLOG/ 3.95E-02 1.810E+36 -7.36E+00 6.04E+03 / !! A/2
-PLOG/ 1.00E+00 4.000E+29 -5.06E+00 4.86E+03 / !! A/2
-PLOG/ 1.00E+01 5.350E+23 -3.15E+00 3.26E+03 / !! A/2
-
-A1CCCH2+O2=>A1-+CO+CH2CO 8.770e+01 3.110 23496.00 !! analogy C5H5+O2=>C5H4O+OH
-A1CHCCH+O2=>A1CHO+HCCO +9.2800e+25 -3.8000e+00 +1.3910e+04 !! N-C4H5+O2=CH2CHCHCHO+O
-PLOG / +1.0000e-02 +7.1600e+20 -2.6700e+00 +6.7420e+03 /
-PLOG / +1.0000e-02 +1.2400e+10 +6.2000e-01 -2.7760e+02 /
-PLOG / +1.0000e-01 +7.0200e+20 -2.6700e+00 +6.7130e+03 /
-PLOG / +1.0000e-01 +1.2900e+10 +6.2000e-01 -2.4770e+02 /
-PLOG / +3.1600e-01 +8.9700e+20 -2.7000e+00 +6.7240e+03 /
-PLOG / +3.1600e-01 +1.5100e+10 +6.0000e-01 -1.6250e+02 /
-PLOG / +1.0000e+00 +6.4500e+20 -2.6500e+00 +6.4890e+03 /
-PLOG / +1.0000e+00 +1.8400e+10 +5.8000e-01 +3.8400e+01 /
-PLOG / +3.1600e+00 +4.0900e+20 -2.5300e+00 +6.4060e+03 /
-PLOG / +3.1600e+00 +8.8600e+09 +6.7000e-01 +2.4800e+02 /
-PLOG / +1.0000e+01 +1.6000e+23 -3.2200e+00 +8.6970e+03 /
-PLOG / +1.0000e+01 +6.6700e+09 +7.2000e-01 +7.7810e+02 /
-PLOG / +3.1600e+01 +2.8500e+25 -3.7700e+00 +1.1530e+04 /
-PLOG / +3.1600e+01 +1.4300e+09 +9.2000e-01 +1.2190e+03 /
-PLOG / +1.0000e+02 +9.2800e+25 -3.8000e+00 +1.3910e+04 /
-PLOG / +1.0000e+02 +7.1400e+07 +1.2800e+00 +1.4010e+03 /
-DUPLICATE
-A1CHCCH+O2=>A1CHO+HCCO +3.5400e+33 -6.2800e+00 +1.6000e+04 !! N-C4H5+O2=>C2H3CHO+H+CO
-PLOG / +1.0000e-02 +3.2400e+36 -7.6000e+00 +1.2640e+04 /
-PLOG / +1.0000e-02 +5.9000e+15 -1.2800e+00 +5.1530e+02 /
-PLOG / +1.0000e-01 +3.1500e+36 -7.6000e+00 +1.2610e+04 /
-PLOG / +1.0000e-01 +5.9500e+15 -1.2800e+00 +5.1300e+02 /
-PLOG / +3.1600e-01 +2.5300e+36 -7.5700e+00 +1.2490e+04 /
-PLOG / +3.1600e-01 +6.2500e+15 -1.2900e+00 +5.2060e+02 /
-PLOG / +1.0000e+00 +3.5400e+35 -7.3200e+00 +1.1820e+04 /
-PLOG / +1.0000e+00 +7.9000e+15 -1.3100e+00 +6.4570e+02 /
-PLOG / +3.1600e+00 +1.8600e+36 -7.4700e+00 +1.2460e+04 /
-PLOG / +3.1600e+00 +1.2200e+16 -1.3600e+00 +1.0660e+03 /
-PLOG / +1.0000e+01 +6.7000e+35 -7.2000e+00 +1.3430e+04 /
-PLOG / +1.0000e+01 +3.3200e+15 -1.1800e+00 +1.4290e+03 /
-PLOG / +3.1600e+01 +4.1300e+20 -2.5700e+00 +5.5780e+03 /
-PLOG / +3.1600e+01 +1.3300e+69 -1.9230e+01 +1.4760e+04 /
-PLOG / +1.0000e+02 +3.5400e+33 -6.2800e+00 +1.6000e+04 /
-PLOG / +1.0000e+02 +5.4500e+10 +1.9000e-01 +8.3060e+02 /
-DUPLICATE
-
-
-A1CCCH2+C3H3=P2XC12H10 6.45654E+26 -11.01 20320 !! 2C3H3=A1 , MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG / +3.9500e-02 +6.5000e+68 -1.6700e+01 +2.7900e+04 / !! A/2
-PLOG / +3.9500e-02 +3.5200e+39 -8.8200e+00 +7.0500e+03 / !! A/2
-PLOG / +1.0000e+00 +1.5800e+55 -1.2600e+01 +2.2300e+04 / !! A/2
-PLOG / +1.0000e+01 +1.9500e+50 -1.1000e+01 +2.0300e+04 / !! A/2
-DUPLICATE
-
-A1CCCH2+C3H3=P2XXC12H9+H 1.0467E+54 -11.88 28757.00 !! 2C3H3=A1-+H, MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG/ 3.95E-02 7.900E+53 -1.19E+01 2.90E+04 / !! A*0.5
-PLOG/ 3.95E-02 6.900E+33 -6.72E+00 1.38E+04 / !! A*0.5
-PLOG/ 1.00E+00 8.500E+47 -9.98E+00 3.68E+04 / !! A*0.5
-PLOG/ 1.00E+01 1.835E+26 -3.88E+00 2.90E+04 / !! A*0.5
-
-A1CCCH2+C3H3=P2XC12H10 6.3069E+76 -19.07 31542.00 !! 2C3H3=A1 , MILLER ET AL., JPCA, 107, 29, 2003,7783-7799, Table 3
-PLOG/ 3.95E-02 1.17E+69 -1.70E+01 2.59E+04 / !! A/2
-PLOG/ 3.95E-02 8.65E+43 -1.03E+01 7.99E+03 / !! A/2
-PLOG/ 1.00E+00 2.75E+62 -1.47E+01 2.56E+04 / !! A/2
-PLOG/ 1.00E+00 1.51E+35 -7.37E+00 5.96E+03 / !! A/2
-PLOG/ 1.00E+01 2.81E+60 -1.39E+01 2.71E+04 / !! A/2
-PLOG/ 1.00E+01 3.98E+29 -5.50E+00 4.67E+03 / !! A/2
-DUPLICATE
-
-A1CH3-+A1-=ME-C12H9 3.22E+22 -2.810 4790 !! TRANTER ET AL., JPCA DOI:10.1021/JP1031064
-PLOG / 1.00E-02 1.66E+64 -14.700 33300 / !!
-PLOG / 1.00E-01 6.14E+37 -7.140 15700 / !!
-PLOG / 1.00E+00 7.34E+20 -2.340 4130 / !!
-PLOG / 1.00E+01 1.11E+14 -0.405 -610 / !!
-PLOG / 1.00E+02 3.09E+12 0.036 -1700 / !!
-
-A1CH3-+A1-=ME-C12H8+H 7.65E-20 9.580 22900 !! TRANTER ET AL., JPCA DOI:10.1021/JP1031064
-PLOG / 1.00E-02 1.51E+76 -16.800 78300 / !!
-PLOG / 1.00E-01 1.20E+48 -8.820 64100 / !!
-PLOG / 1.00E+00 2.44E+13 0.885 43200 / !!
-PLOG / 1.00E+01 2.76E-12 7.720 27300 / !!
-PLOG / 1.00E+02 7.65E-20 9.580 22900 / !!
-
-A1CH3+A1-=ME-C12H9+H 8.00E+11 0.000 4380.0
-A1+A1CH3-=ME-C12H9+H 9.55E+11 0.000 4380.0
-
-ME-C12H9+H=P2XC12H10+CH3 1.26E+06 2.170 4160 !! BASED ON TABLE 5 MANION J.PHYS.CHEM.A 119 (2015) 7637-7658
-
-ME-C12H8+H=ME-C12H9 4.16E+13 0.150 0.0
-ME-C12H9+H=>ME-C12H8+H2 2.24E+08 1.920 14800 !! FIT TO RATES FROM KISLOV ET AL, JPCA,
-ME-C12H9+A-C3H5=>ME-C12H8+C3H6 7.74E+03 3.063 26383 !!
-ME-C12H9+C2H3=>ME-C12H8+C2H4 4.08E-01 4.020 8803
-ME-C12H9+CH3=>ME-C12H8+CH4 8.00E+03 2.890 15300 !!
-ME-C12H9+O=>ME-C12H8+OH 4.64E+06 2.208 9380 !! PELLUCHI ET AL., PPCP, 2018
-ME-C12H9+OH=>ME-C12H8+H2O 2.10E+04 2.683 733 !! A*1.35 K1A SETA JPCA 110 (2006) 5081-5090
-
-ME-C12H8+C2H2=>CH3+A3XC14H10 3.55E+05 2.190 2870 !! LLNL, but adapted product MEPHN is not included
-PLOG / 4.00E-02 4.13E+42 -8.200 32200 / !!
-PLOG / 4.00E-02 4.23E+18 -1.880 7700 / !!
-PLOG / 1.00E+00 3.54E+41 -7.910 31100 / !!
-PLOG / 1.00E+00 5.27E+18 -1.910 7720 / !!
-PLOG / 1.00E+01 6.55E+46 -9.320 36800 / !!
-PLOG / 1.00E+01 6.03E+21 -2.750 9980 / !!
-PLOG / 1.00E+02 4.25E+39 -7.360 29800 / !!
-PLOG / 1.00E+02 1.68E+28 -4.530 16400 / !!
-
-C5H5+A1CH2=>P2XC12H10+2H 5.0000e+11 0.000 6000.00
-
-A2R5+C2H3=>A3XC14H10+H 1.0000e+12 0.000 6000.00
-C9H7+C5H5=>A3XC14H10+2H 2.560e+29 -4.030 35205.54
-A2CH2+C3H3=>A3XC14H10+2H 1.55E+13 -0.967 -3266.63 !! SIMPLIFIED RATE FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218.
-
-P2XXC12H9+C2H2=A3XC14H10+H 3.55E+05 2.19 2.87E+03 !! copied from Kukkadapu et al.,
-!! Identification of the molecular-weight growth reaction
-!! network in counterflow flames of the C3H4 isomers
-!! allene and propyne, PCI 2019. They refer to
-!! T. Yang, R.I. Kaiser, T.P. Troy, et al., Angew. Chem.-Int. Ed. 129 (16) (2017) 4586-4590.
-!! Fits provided by Mebel.
-PLOG/ 4.00E-02 4.13E+42 -8.20E+00 3.22E+04 /
-PLOG/ 4.00E-02 4.23E+18 -1.88E+00 7.70E+03 /
-PLOG/ 1.00E+00 3.54E+41 -7.91E+00 3.11E+04 /
-PLOG/ 1.00E+00 5.27E+18 -1.91E+00 7.72E+03 /
-PLOG/ 1.00E+01 6.55E+46 -9.32E+00 3.68E+04 /
-PLOG/ 1.00E+01 6.03E+21 -2.75E+00 9.98E+03 /
-PLOG/ 1.00E+02 4.25E+39 -7.36E+00 2.98E+04 /
-PLOG/ 1.00E+02 1.68E+28 -4.53E+00 1.64E+04 /
-
-P2XXC12H9+A-C3H4=>A3XC14H10+CH3 1.00E+00 0.000 0 !! LUMPED PATHWAY
-PLOG / 3.95E-02 4.08E+45 -8.880 36360 / !!
-PLOG / 3.95E-02 1.99E+183 -53.810 72770 / !!
-PLOG / 1.00E+00 8.88E+69 -15.430 63210 / !!
-PLOG / 1.00E+00 1.21E+26 -3.370 29510 / !!
-PLOG / 1.00E+01 1.02E+58 -11.840 62600 / !!
-PLOG / 1.00E+01 5.96E+26 -3.620 34650 / !!
-PLOG / 1.00E+02 1.05E+35 -5.275 53773 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN = 3%, MEAN = 132%, MAX = 5874% @500K
-!REFIT!PLOG / 1.00E+02 -1.59E+48 -9.630 52720 / !!
-!REFIT!PLOG / 1.00E+02 6.28E+26 -3.120 43380 / !!
-
-P2XXC12H9+P-C3H4=>A3XC14H10+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 2.50E+44 -9.200 25970 /
-PLOG / 3.95E-02 1.65E+24 -2.850 25950 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 1.3%, 4.3%
-PLOG / 1.00E+00 3.29E+37 -6.830 28280 /
-PLOG / 1.00E+00 1.72E+92 -20.530 118800 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.5%, 22.2%
-PLOG / 1.00E+01 4.24E+35 -6.070 32100 /
-PLOG / 1.00E+01 1.53E+167 -49.310 65090 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 8.2%, 17.8%
-PLOG / 1.00E+02 2.82E+51 -10.350 48980 /
-PLOG / 1.00E+02 1.39E+09 1.300 18040 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.2%, 4.5%
-
-A1-+C4H6=>C10H10+H 5.00E+23 -4.01 1.18E+03 !! FASCELLA ET AL., J.PHYS. CHEM. A, VOL. 108, NO. 17, 2004 !!
-
-A2C2HA-+C2H3=A3XC14H10 6.000e+12 0.000 0.00 !! A1-, A/6
-A2C2HB-+C2H3=A3XC14H10 6.000e+12 0.000 0.00 !! A1-, A/6
-A2C2HA+C2H3=A3XC14H10+H 1.800e+17 -1.440 15757.65 !! A1, A/6
-A2C2HB+C2H3=A3XC14H10+H 1.800e+17 -1.440 15757.65 !! A1, A/6
-A2C2HA-+C2H4=A3XC14H10+H 3.620e+28 -4.240 23864.72 !! A1-
-A2C2HB-+C2H4=A3XC14H10+H 3.620e+28 -4.240 23864.72 !! A1-
-
-A1C2H-+A1=A3XC14H10+H 2.390e+11 0.000 2167.78 !! P2, Reduced (x1/4) because of C2H group
-A1C2H-+A1-=A3XC14H10 1.390e+13 0.000 112.33 !! P2 & P2-
-A3XC14H10+OH=A3XXC14H9+H2O 1.340e+02 3.330 1455.54 !!
-A3XC14H10+OH=A3YXC14H9+H2O 9.630e+02 3.020 4373.80 !!
-
-!# ------------------------ #
-!# Acephenanthrylene - A3R5 #
-!# ------------------------ #
-
-A2R5C2H-+C2H2=A3R5X 1.340e+04 2.500 1283.46 !! Same as for A1C2H-
-A3YXC14H9+C2H2=A3R5+H 1.280e+06 2.050 1931.17 !! A2-
-A3YXC14H9+C2H3=A3R5+H2 6.000e+12 0.000 0.00 !! A1-
-A2R5X+C4H4=A3R5+H 1.260e+04 2.610 1434.03 !! A1-
-
-A3R5=P3-34+H 2.150e+60 -12.480 148076.00 !! A1 (x1/6)
-A3R5=A3R5X+H 2.150e+60 -12.480 148076.00 !! A1 (x1/6)
-A3R5+H=A3R5X+H2 2.650e+08 1.870 17096.08
-A3R5+H=P3-34+H2 2.650e+08 1.870 17096.08
-A3R5+OH=A3R5X+H2O 9.630e+02 3.020 4373.80
-A3R5+OH=P3-34+H2O 9.630e+02 3.020 4373.80
-
-FLTN=P1-6+H 8.600e+58 -12.480 148076.00 !! A1 (x1/6) A/25 because of the collision limit of the backward direction
-FLTN+H=P1-6+H2 1.700e+07 1.870 17096.08 !! A/15 because of the collision limit of the backward direction
-FLTN+OH=P1-6+H2O 2.410e+02 3.020 4373.80 !! A/4 because of the collision limit of the backward direction
-
-ANTR5=P2-12+H 2.150e+60 -12.480 148076.00 !! A1 (x1/6)
-ANTR5+H=P2-12+H2 2.650e+08 1.870 17096.08
-ANTR5+OH=P2-12+H2O 9.630e+02 3.020 4373.80
-ANTR5=P3-13+H 2.150e+60 -12.480 148076.00 !! A1 (x1/6)
-ANTR5+H=P3-13+H2 2.650e+08 1.870 17096.08
-ANTR5+OH=P3-13+H2O 9.630e+02 3.020 4373.80
-
-!# ----------- #
-!# Pyrene - A4 #
-!# ----------- #
-
-A3XXC14H9+C2H2=A4XC16H10+H 3.55E+05 2.19 2.87E+03 !! P2XXC12H9+C2H2=A3XC14H10+H
-PLOG/ 4.00E-02 4.13E+42 -8.20E+00 3.22E+04 /
-PLOG/ 4.00E-02 4.23E+18 -1.88E+00 7.70E+03 /
-PLOG/ 1.00E+00 3.54E+41 -7.91E+00 3.11E+04 /
-PLOG/ 1.00E+00 5.27E+18 -1.91E+00 7.72E+03 /
-PLOG/ 1.00E+01 6.55E+46 -9.32E+00 3.68E+04 /
-PLOG/ 1.00E+01 6.03E+21 -2.75E+00 9.98E+03 /
-PLOG/ 1.00E+02 4.25E+39 -7.36E+00 2.98E+04 /
-PLOG/ 1.00E+02 1.68E+28 -4.53E+00 1.64E+04 /
-
-A4XC16H10=A4XXC16H9+H 2.800e+59 -12.480 148076.00 !! A2 (x2)
-A4XC16H10+H=A4XXC16H9+H2 9.080e+08 1.665 16207.63 !! updated from Hou
-A4XC16H10+OH=A4XXC16H9+H2O 1.930e+03 3.020 4373.80
-
-!! estimates from the CRECK model
-A1C2H+A1C2H-=>H+A4XC16H10 5.0000e+12 0.000 8000.00
-A1C2H-+A1C2H3=>H2+H+A4XC16H10 5.0000e+12 0.000 8000.00
-2A1C2H-=>A4XC16H10 1.0000e+13 0.000 0.00
-A3XXC14H9+P-C3H4=>A4XC16H10+CH3 6.0000e+12 0.000 5000.00
-A3XXC14H9+A-C3H4=>A4XC16H10+CH3 6.0000e+12 0.000 5000.00
-
-!# --------------------------- #
-!# Cyclopenta[cd]pyrene - A4R5 #
-!# --------------------------- #
-
-A4XXC16H9+C2H2(+M)=A4R5+H(+M) 1.000e+00 0.000 0.000 !! A2-A+C2H2(+M)=A2R5+H(+M)
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.266e+00 -2.416e+00 -3.682e-01 2.357e-02 /
- CHEB/ 3.690e+00 1.702e+00 -6.654e-02 -1.000e-01 /
- CHEB/ 3.105e-01 6.102e-01 2.009e-01 -3.566e-02 /
- CHEB/ -1.060e-01 1.256e-01 1.718e-01 2.856e-02 /
- CHEB/ -1.088e-01 -5.405e-02 4.755e-02 4.711e-02 /
- CHEB/ -6.854e-02 -5.478e-02 -2.570e-02 2.067e-02 /
-DUPLICATE
-
-A4XXC16H9+C2H2(+M)=>A4R5+H(+M) 1.000e+00 0.000 0.000 !! A2-B+C2H2(+M)=A2R5+H(+M), but currently there is only A4XXC16H9, so this is used
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.568e-01 -6.491e+00 -6.869e-01 1.003e-02 /
- CHEB/ 9.877e+00 3.954e+00 -1.848e-01 -1.268e-01 /
- CHEB/ 1.121e+00 1.550e+00 2.020e-01 -4.946e-02 /
- CHEB/ -2.754e-01 4.735e-01 1.933e-01 1.615e-02 /
- CHEB/ -4.148e-01 1.882e-02 9.089e-02 1.305e-02 /
- CHEB/ -1.806e-01 -8.194e-02 2.761e-02 -4.057e-03 /
-DUPLICATE
-
-A3R5X+C2H2=A4R5+H 1.280e+06 2.050 1931.17 !!
-
-!# ------------------- #
-!# Fluoranthene - FLTN #
-!# ------------------- #
-
-A2+A1-=>FLTN+H+H2 6.370e+11 0.000 2167.78 !! A1+A1- (x2/3 and x1)
-A2-A+A1=>FLTN+H+H2 9.550e+11 0.000 2167.78 !! A1+A1- (x2/3 and x1)
-A2-A+A1-=>FLTN+H2 1.390e+13 0.000 112.33 !! A1-+A1-
-
-
-!# From A1-+O2
-A3XXC14H9+O2=A2C2H2A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-A3YXC14H9+O2=A2C2H2B+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-
-A4XXC16H9+O2=A3XXC14H9+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-
-N2-CS4+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N2-CS5+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N2-CS6+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N2-CS7+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N2-CS8+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N2-CS9+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-A2C2HB-+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-
-
-N1-CS7+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N1-CS8+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N1-CS9+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N1-CS10+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N1-CS11+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N1-CS12+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-A2C2HA-+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-
-A3R5X+O2=A3XXC14H9+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-
-!# From A1+OH
-!# Rescaled by number of active sites
-A3XC14H10+OH=>A2C2HA+CH3+CO 1.100e+02 3.250 5590.34
-A3XC14H10+OH=>A2C2HB+CH3+CO 1.100e+02 3.250 5590.34
-A4XC16H10+OH=>A3XC14H10+HCCO 2.200e+02 3.250 5590.34
-A3R5+OH=>A3XC14H10+HCCO 2.200e+02 3.250 5590.34
-A4R5+OH=>A4XC16H10+HCCO 2.200e+02 3.250 5590.34
-FLTN+OH=>A3XC14H10+HCCO 2.200e+02 3.250 5590.34
-ANTR5+OH=>ANT+HCCO 2.200e+02 3.250 5590.34
-
-! Martina adding Matsugi, subset, but we have taken those reactions
-! from the LLNL model. They also refer to Matsugi.
-! C7H7+C3H3=(p9+p10)(R3c)
-! p11+H 1=p14+H (R9c)
-! p9+p10)=p11+H(R9-a)
-! (p9+p10)=p14+H(R9d)
-!! A1CH2+C3H3=C9H7CH2+H 1.05E+04 2.4879862266 13187.1113947857 !! replaced by a more detailed decription; Fitted by Qian, Matsugi and Miyoshi Int J Chem Kinet 44: 206-218, 2012
-!! C9H7CH2=FULVALENE+H 8.89E+33 -6.246500544 52777.6961628486 !! replaced by a more detailed decription; Fitted by Qian, Matsugi and Miyoshi Int J Chem Kinet 44: 206-218, 2012
-!! C9H7CH2=A2+H 1.26E+24 -2.5200283861 19499.4935306977 !! replaced by a more detailed decription; Fitted by Qian, Matsugi and Miyoshi Int J Chem Kinet 44: 206-218, 2012
-
-!! THE BELOW FIT LOOKS BAD COMPARED TO THE ESTIMATED RATES BUT THE DEPENDENCE OF THE RATE WITH TEMP. IS ALSO TYPICAL
-!! SO USED THE BEST POSSIBLE FIT
-!! THE AUTHORS GIVE A SIMPLIDIED RATE IN THE PAPER, COULD USE THAT BUT THE RATE ( FROM SIMPLIFIED FIT) AT LOW TEMP. IS REALLY HIGH.
-A1CH2+C3H3=>A2+H+H 1.55E13 -0.967 -3266 !! SIMPLIFIED RATE FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218.
-!! OLD LLNL
-!! A1CH2+C3H3=METHYLINDENYL-1+H 6.00E+46 -9.83E+00 2.98E+04 !! A*6 !SIMPLIFIED RATE FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218.
-!! KUKKADAPU1@LLNL.GOV FIT TO RATES FROM MIYOSHI AND MATSUGI'S WORK !!
-
-A1CH2+C3H3=A1CCCTC 2.11E+68 -16.68 51171.211 !! WELL 1
-PLOG/ 1.30E-02 2.11E+68 -1.67E+01 2.58E+04 /
-PLOG/ 1.30E-02 3.95E+32 -6.69E+00 3.85E+03 /
-PLOG/ 3.90E-02 4.66E+65 -1.58E+01 2.60E+04 /
-PLOG/ 3.90E-02 3.53E+30 -5.98E+00 3.46E+03 /
-PLOG/ 1.00E+00 3.27E+55 -1.24E+01 2.49E+04 /
-PLOG/ 1.00E+00 1.60E+25 -4.15E+00 2.36E+03 /
-PLOG/ 1.00E+01 4.00E+12 -2.00E-02 -1.20E+03 /
-PLOG/ 1.00E+02 4.00E+12 -2.00E-02 -1.20E+03 /
-
-A1CH2+C3H3=A1CCVCVC 2.11E+68 -16.68 51171.211 !! WELL 2
-PLOG/ 1.30E-02 1.96E+65 -1.59E+01 2.27E+04 /
-PLOG/ 1.30E-02 1.46E+35 -7.48E+00 4.28E+03 /
-PLOG/ 3.90E-02 1.42E+64 -1.54E+01 2.35E+04 /
-PLOG/ 3.90E-02 8.55E+32 -6.69E+00 3.88E+03 /
-PLOG/ 1.00E+00 3.63E+56 -1.28E+01 2.38E+04 /
-PLOG/ 1.00E+00 2.30E+27 -4.78E+00 2.76E+03 /
-PLOG/ 1.00E+01 4.50E+12 -1.00E-02 -1.65E+03 /
-PLOG/ 1.00E+02 4.50E+12 -1.00E-02 -1.65E+03 /
-
-!! FROM LLNL model:
-!! "MATSUGI AND MIYOSHI SAY THAT CYCLISATION OF PHENYL-BUTYNE ISOMERS TO PRODUCE
-!! NAPHTHALENE IS CHARACTERIZED BY A SLOW RATE., SO
-!! SO GK (KUKADAPU1@LLNL.GOV), ADDED ISOMERIZATION AND H-ABSTRACTION FROM
-!! C6H5-C4H5 TO PRODUCE A2, OR C6H5CVCCTC"
-A1CCVCVC+CH3=>CH4+A2+H 0.86E+03 2.974 7922 !! CBS-QB3!! A/2
-A1CCCTC+CH3=>CH4+A2+H 0.86E+03 2.974 7922 !! CBS-QB3!! A/2
-A1CCVCVC+H=>H2+A2+H 6.625e+03 3.095 5522.0 !! KUKKADAPU1@LLNL.GOV ADDED THEM (to the LLNL model) FOR TEST..
-A1CCCTC+H=>H2+A1CVCCTC+H 13.325E+03 3.095 5522.0 !! KUKKADAPU1@LLNL.GOV ADDED THEM (to the LLNL model) FOR TEST..
-A1CCVCVC+OH=>H2O+A2+H 2.020E+06 2.200 -437.2 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-A1CCCTC+OH=>H2O+A1CVCCTC+H 4.040E+06 2.200 -437.2 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-A1CCVCVC+O=>A2+H+OH 1.750E+11 0.700 5884.0 !! AS C4H8X1+O=C4H71X3+OH
-A1CCCTC+O=>A1CVCCTC+H+OH 3.500E+11 0.700 5884.0 !! AS C4H8X1+O=C4H71X3+OH
-
-A1CCCTC=A1CCVCVC 9.64E+66 -9.68E+00 4.98E+04 !! WELL1=WELL 2
-PLOG/ 1.32E-02 1.60E+43 -9.68E+00 4.98E+04 /
-PLOG/ 3.95E-02 3.04E+40 -8.82E+00 4.91E+04 /
-PLOG/ 1.00E+00 1.25E+32 -6.24E+00 4.58E+04 /
-PLOG/ 1.00E+01 4.22E+24 -4.02E+00 4.21E+04 /
-PLOG/ 1.00E+02 4.68E+16 -1.70E+00 3.77E+04 /
-
-A1CCVCVC=METHYLINDENYL-1+H 8.46E+29 -5.38 6.20E+04 !! W2=PRODUCTS RATES FROM MIYOSHI AND MATSUGI !!3.20E+32 -6.31E+00 5.16E+04
-
-A1-+N-C4H5=>A1C4H5 6.44E+22 -2.81E+00 4.79E+03 !! USED C6H5+C6H5 AS FIRST GUESS, RATE FROM MATSUGI AND MIYOSHI..!
-A1C4H5+H=>C10H10+H 18.66E+53 -1.15E+01 2.68E+04 !! ESTIMATE
-C5H6+C5H5=>A1C4H5+H 1.11E+17 -1.407 23454 !! A*2 CAVALLOTTI 116 JPCA (2012) 3313-3324
-A1C4H5+H=A1CCVCVC+H 2.29E+02 3.91 18680.0 !! FROM C4H6+H=C4H6-1+H, YANG LI'S RATE LI JPCA 121 (2017) 7433-7445
-PLOG / 1.00E-02 8.10E+33 -6.160 23850 /
-PLOG / 1.00E-02 2.65E+14 0.120 17020 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.1%, 0.3%
-PLOG / 1.00E-01 1.95E+35 -6.200 27190 /
-PLOG / 1.00E-01 6.37E+13 0.330 17980 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.6%, 1.5%
-PLOG / 1.00E+00 3.23E+34 -5.680 30130 /
-PLOG / 1.00E+00 6.98E+09 1.480 17760 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 0.4%, 0.9%
-!K_TOT IS NEG, 275-377K!PLOG / 1.00E+01 -3.41E+17 -3.730 7474 /
-!K_TOT IS NEG, 275-377K!PLOG / 1.00E+01 3.86E+06 2.550 16520 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 23080.4%, 208680.0%
-PLOG / 1.00E+02 7.87E+21 -1.670 30680 /
-PLOG / 1.00E+02 4.56E+12 -0.010 19300 / ! FIT BTW. 298 AND 2000 K WITH MAE OF 8.7%, 21.5%
-
-A1C4H5+H=A1CCCTC+H 2.29E+02 3.91 18680.0 !! FROM C4H6+H=C4H612+H YANG LI'S RATE LI JPCA 121 (2017) 7433-7445
-PLOG/1.000E-02 1.92E+14 -0.14 25410.0/ !!
-PLOG/1.000E-02 3.01E+16 -1.05 20950.0/ !!! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.5%
-PLOG/1.000E-01 3.13E+38 -7.79 31410.0/ !!
-PLOG/1.000E-01 4.36E+13 0.00 22430.0/ !!! FIT BTW. 298 AND 2000 K WITH MAE OF 0.2%, 0.4%
-PLOG/1.000E+00 2.46E+34 -6.07 34170.0/ !!
-PLOG/1.000E+00 9.85E+08 1.40 23200.0/ !!! FIT BTW. 298 AND 2000 K WITH MAE OF 1.0%, 2.1%
-PLOG/1.000E+01 1.03E+38 -6.83 41270.0/ !!
-PLOG/1.000E+01 1.63E+05 2.52 24440.0/ !!! FIT BTW. 298 AND 2000 K WITH MAE OF 1.2%, 3.8%
-PLOG/1.000E+02 9.82E+08 1.82 31440.0/ !!
-PLOG/1.000E+02 5.52E+02 0.31 16370.0/ !!! FIT BTW. 298 AND 2000 K WITH MAE OF 40.5%, 130.7%
-
-A1CCVCVC+H=A1CCCTC+H 2.44E+10 1.040 2159 !! FROM C3H4-A+H=C3H4-P+H
-PLOG / 3.90E-02 1.48E+13 0.260 4103 /
-PLOG / 1.00E+00 2.48E+15 -0.330 6436 /
-PLOG / 1.00E+01 2.35E+25 -3.230 13165 /
-PLOG / 1.00E+01 1.79E+07 1.980 4521 /
-PLOG / 1.00E+02 1.02E+24 -2.670 15552 /
-PLOG / 1.00E+02 4.63E+04 2.620 4466 /
-
-O2A2CH3=C11H9O-LIN 1.79E+50 -11.55 43310 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG/ 1.00E-02 1.12E+37 -8.64 28130/
-PLOG/ 1.00E-01 1.64E+45 -10.54 36300/
-PLOG/ 1.00E+00 1.79E+50 -11.55 43310/
-PLOG/ 1.00E+01 1.51E+47 -10.32 45110/
-PLOG/ 1.00E+02 4.44E+37 -7.34 42450/
-C11H9O-LIN=CO+CO+A1CH3-+C2H2 1.370E+21 -2.179 3.941E+04
-C6H3A1CH3+O2=OA2CH3+O +9.1800000E+020 -2.3000000E+000 +7.3700000E+003 !! Da Silva et al, J. Phys. Chem. A 2007, 111, 35, 8663-8676
-PLOG / +1.0000000E-002 +2.6200000E+018 -1.6100000E+000 +5.0600000E+003 /
-PLOG / +1.0000000E-001 +4.9900000E+018 -1.6800000E+000 +5.3200000E+003 /
-PLOG / +1.0000000E+000 +9.1800000E+020 -2.3000000E+000 +7.3700000E+003 /
-PLOG / +1.0000000E+001 +7.2700000E+029 -4.7200000E+000 +1.5600000E+004 /
-PLOG / +1.0000000E+002 +1.5200000E+043 -8.3000000E+000 +2.9100000E+004 /
-
-C6H3A1CH3+HO2=OA2CH3+OH 5.00E+12 0.0 0.0
-C6H3A1CH3+H=A2CH3 1.00E+14 0.00 0.0
-C6H3A1CH3+H=A2CH2+H 1.00E+13 0.00 0.0
-C6H3A1CH3+O=OA2CH3 1.00E+14 0.00 0.0
-
-
-C6H4A1CH3+H=A2CH3 1.00E+14 0.00 0.0
-C6H4A1CH3+H=A2CH2+H 1.00E+13 0.00 0.0
-C6H4A1CH3+O=A2OCH3 1.00E+14 0.00 0.0
-C6H4A1CH3+OH=A2OHCH3 3.00E+13 0.00 0.0
-A2OCH3=>A2+CO+H 2.500E+14 0.000 54450.0 !! HPL CARSTENSEN IJCK 44 (2012) 75-89 !
-A2OHCH3=A2OCH3+H 1.250E+67 -14.820 122641.0 !! AS 1ATM C6H5OH=C6H5O+H ZHU JPCA 107 (2003) 3696-3703 !! 8.0E+14 0.0 87000 !MM NIST 2003ZHU/BOZ3696-3703
-
-A2OHCH3+O2=A2OCH3+HO2 1.0E+13 0.0 38800.0
-A2OHCH3+H=A2OH+CH3 5.80E+13 0.00 8100.0
-A2OHCH3+H=A2OCH3+H2 1.20E+14 0.00 12400.0
-A2OHCH3+O=A2OCH3+OH 1.30E+13 0.00 2900.0
-A2OHCH3+OH=A2OCH3+H2O 2.95E+06 2.00 -1312
-A2OHCH3+HO2=A2OCH3+H2O2 1.00E+12 0.00 10000.0
-A2OHCH3+CH3=A2OCH3+CH4 1.80E+11 0.00 7700.0
-
-A2OHCH3+O2=A2OHCH2+HO2 2.10E+12 0.00 39700.0
-A2OHCH3+H=A2OHCH2+H2 1.20E+14 0.00 8400.0
-A2OHCH3+O=A2OHCH2+OH 6.30E+11 0.00 0.0
-A2OHCH3+OH=A2OHCH2+H2O 5.20E+09 1.00 870.0
-A2OHCH3+HO2=A2OHCH2+H2O2 4.00E+11 0.00 14000.0
-A2OHCH3+CH3=A2OHCH2+CH4 1.60E+12 0.00 11100.0
-
-
-A2OHCH2+O2=A2OHCH2OO 4.60E+11 0.00 -380.0
-A2OHCH2+O2=A2OHCHO+OH 3.76E+15 -1.550 11321.7
-A2OHCH2+O=A2OHCH2O 2.28E+14 0.00 0.0
-A2OHCH2O+OH=A2OHCH2OOH 2.00E+13 0.00 0.0
-!
-!
-A2OHCH2+H=A2OHCH3 1.00E+14 0.00 0.0
-A2OHCH2+HO2=A2OHCH2OOH 5.00E+12 0.00 0.0
-A2OHCH2+CH3=A2OH+C2H4 5.00E+12 0.00 0.0
-A2OHCH2OO=A2OHCHO+OH 3.40E+09 1.00 37500.0
-A2OHCH2O=A2OHCHO+H 2.00E+13 0.00 27500.0
-A2OHCH2O+O2=A2OHCHO+HO2 6.00E+10 0.00 1600.0
-A2OHCHO+H=A2OHCO+H2 4.00E+13 0.00 3200.0
-A2OHCHO+O=A2OHCO+OH 6.00E+12 0.00 1800.0
-A2OHCHO+OH=A2OHCO+H2O 7.80E+12 0.00 0.0
-A2OHCHO+HO2=A2OHCO+H2O2 3.00E+12 0.00 11000.0
-A2OHCHO+CH3=A2OHCO+CH4 2.00E-06 5.60 1500.0
-A2OHCO=A2O+CO 4.00E+14 0.00 29500.0 !GLOBAL STEP
-
-
-
-A2-A+C2H3=A2C2H2A+H 6.000e+12 0.000 0.00 !! as A1-
-A2-B+C2H3=A2C2H2B+H 6.000e+12 0.000 0.00 !! as A1-
-A2-A+C2H4=A2C2H3A+H 1.000e+00 0.000 0.000 !! A1-+C2H4=A1C2H3+H
-PLOG/ 0.001 2.943e+10 0.803 9.546e+03 /
-PLOG/ 0.013 1.308e+02 3.353 8.112e+03 /
-PLOG/ 0.132 1.167e-08 6.338 5.796e+03 /
-PLOG/ 1.316 9.485e-17 8.633 3.813e+03 /
-PLOG/ 13.158 5.403e-21 9.676 2.876e+03 /
-A2-B+C2H4=A2C2H3B+H 1.000e+00 0.000 0.000 !! A1-+C2H4=A1C2H3+H
-PLOG/ 0.001 2.943e+10 0.803 9.546e+03 /
-PLOG/ 0.013 1.308e+02 3.353 8.112e+03 /
-PLOG/ 0.132 1.167e-08 6.338 5.796e+03 /
-PLOG/ 1.316 9.485e-17 8.633 3.813e+03 /
-PLOG/ 13.158 5.403e-21 9.676 2.876e+03 /
-
-A2-A+A-C3H4=A2+C3H3 1.70E+02 3.20E+00 4.34E+03 !! A/2, VEREECKEN ET AL._PCCP, 5 (2003), 2807-2817!!A
-A2-A+P-C3H4=A2+C3H3 1.46E+02 3.17E+00 3.27E+03 !! VEREECKEN ET AL._PCCP, 4 (2002), 2019-2027
-
-!! BEIGIN
-!! Zhao et al. Phys. Chem. Chem. Phys. 22.27 (2020) 15381-15388.
-!!
-!! rate coefficients copied from the model of
-!! W.Sun,A.Hamadi,S.Abid,N.Chaumeix,A.Comandini,
-!! Influences of propylene/propyne addition on toluene pyrolysis
-!! in a single-pulse shock tube,
-!! Combustion and Flame 236 (2022) 111799.
-A2-A+P-C3H4=NAPHCHCCH3-1 4.883E+53 -13.167 1.621E+04 !! i1 NAPHCHCCH3-1
-PLOG/ 1.0 4.883E+53 -13.167 1.621E+04 /
-PLOG/ 10.0 3.686E+22 -3.16 6.598E+03 /
-PLOG/ 100 2.494E+14 -0.482 4.547E+03 /
-A2-A+P-C3H4=ISOC13H11 1.679E+19 -2.041 7.847E+03 !! i8 ISOC13H11
-PLOG/ 1.0 1.679E+19 -2.041 7.847E+03 /
-PLOG/ 10.0 2.367E+20 -2.286 9.985E+03 /
-PLOG/ 100 3.396E+17 -1.384 1.152E+04 /
-A2-A+P-C3H4=C12H8CH3R1 6.967E+57 -14.231 2.036E+04 !! i22 C12H8CH3R1
-PLOG/ 1.0 6.967E+57 -14.231 2.036E+04 /
-PLOG/ 10 5.618E+27 -4.492 1.478E+04 /
-PLOG/ 100 3.293E+07 1.749 1.118E+04 /
-A2-A+P-C3H4=A2C6+H 9.262E+32 -5.754 3.039E+04 !! p1 A2C6
-PLOG/ 1.0 9.262E+32 -5.754 3.039E+04 /
-PLOG/ 10 6.693E+22 -2.656 3.318E+04 /
-PLOG/ 100 1.007E+24 -2.831 4.591E+04 /
-A2-A+P-C3H4=A2CYC5+H 1.291E+28 -4.408 3.183E+04 !! p2 3H-Benz[e]indene, InChI=1S/C13H10/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12/h1-4,6-9H,5H2
-DUPLICATE
-PLOG/ 1.0 1.291E+28 -4.408 3.183E+04 /
-PLOG/ 10.0 2.315E+18 -1.402 3.505E+04 /
-PLOG/ 100 3.923E+14 -0.164 4.421E+04 /
-A2-A+P-C3H4=A2CYC5+H 1.037E+34 -6.228 3.392E+04 !! p3 1H-Benz[e]indene InChI=1S/C13H10/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12/h1-6,8-9H,7H2
-DUPLICATE
-PLOG/ 1.0 1.037E+34 -6.228 3.392E+04 /
-PLOG/ 10.0 3.079E+25 -3.572 3.798E+04 /
-PLOG/ 100 3.852E+23 -2.855 4.980E+04 /
-A2-A+P-C3H4=NAPHCCCH3-1+H 4.647E+10 1.019 1.422E+04 !! p4 NAPHCCCH3-1
-PLOG/ 1.0 4.647E+10 1.019 1.422E+04 /
-PLOG/ 10.0 1.284E+09 1.539 1.548E+04 /
-PLOG/ 100 7.107E+01 3.698 1.443E+04 /
-A2-A+P-C3H4=NAPHCHCCH2-1+H 8.478E+08 1.391 1.505E+04 !! p5 NAPHCHCCH2-1
-PLOG/ 1.0 8.478E+08 1.391 1.505E+04 /
-PLOG/ 10.0 3.168E+07 1.872 1.635E+04 /
-PLOG/ 100 2.815E+00 3.972 1.538E+04 /
-A2-A+P-C3H4=NAPHCH2CCH-1+H 7.537E+17 -1.202 3.057E+04 !! p6 NAPHCH2CCH-1
-PLOG/ 1.0 7.537E+17 -1.202 3.057E+04 /
-PLOG/ 10.0 1.483E+09 1.426 3.170E+04 /
-PLOG/ 100 9.212E-07 5.867 3.104E+04 /
-A2-A+P-C3H4=A2C2HA+CH3 1.405E+06 2.299 1.319E+04 !! p7 A2C2HA
-PLOG/ 1.0 1.405E+06 2.299 1.319E+04 /
-PLOG/ 10.0 7.438E+05 2.42 1.450E+04 /
-PLOG/ 100 5.621E+00 3.955 1.422E+04 /
-A2-A+P-C3H4=MEA2R5+H 1.491E+24 -3.35 1.361E+04 !! p8 MEA2R5
-PLOG/ 1.0 1.491E+24 -3.35 1.361E+04 /
-PLOG/ 10.0 8.416E+23 -3.156 1.691E+04 /
-PLOG/ 100 3.497E+13 -0.033 1.637E+04 /
-A2-A+P-C3H4=A2R5+CH3 1.564E+38 -7.34 2.070E+04 !! p9 A2R5
-PLOG/ 1.0 1.564E+38 -7.34 2.070E+04 /
-PLOG/ 10.0 4.374E+35 -6.41 2.495E+04 /
-PLOG/ 100 3.208E+18 -1.278 2.347E+04 /
-
-!! Zhao et al. Phys. Chem. Chem. Phys. 22.27 (2020) 15381-15388.
-A2-A+A-C3H4=ISOC13H11 7.386E+15 -0.956 6.161E+03 !! i8 ISOC13H11
-PLOG/ 1.0 7.386E+15 -0.956 6.161E+03 /
-PLOG/ 10.0 2.466E+11 0.445 4.822E+03 /
-PLOG/ 100 2.960E+08 1.332 3.802E+03 /
-A2-A+A-C3H4=NAPHCH2CCH2-1 4.606E+45 -11.136 1.100E+04 !! i10 NAPHCH2CCH2-1
-PLOG/ 1.0 4.606E+45 -11.136 1.100E+04 /
-PLOG/ 10.0 1.807E+27 -4.879 7.016E+03 /
-PLOG/ 100 1.037E+16 -1.15 4.267E+03 /
-A2-A+A-C3H4=PC13H11R2 3.116E+52 -12.724 1.721E+04 !! i14 PC13H11R2
-PLOG/ 1.0 3.116E+52 -12.724 1.721E+04 /
-PLOG/ 10.0 2.429E+27 -4.559 1.201E+04 /
-PLOG/ 100 7.838E+13 -0.312 1.026E+04 /
-A2-A+A-C3H4=A2C6+H 4.365E+26 -3.956 1.522E+04 !! p1 A2C6
-PLOG/ 1.0 4.365E+26 -3.956 1.522E+04 /
-PLOG/ 10.0 5.039E+23 -2.967 1.806E+04 /
-PLOG/ 100 3.091E+11 0.7 1.782E+04 /
-A2-A+A-C3H4=A2CYC5+H 2.411E+23 -3.103 1.773E+04 !! p2 3H-Benz[e]indene
-DUPLICATE
-PLOG/ 1.0 2.411E+23 -3.103 1.773E+04 /
-PLOG/ 10.0 4.879E+22 -2.733 2.236E+04 /
-PLOG/ 100 1.666E+09 1.327 2.224E+04 /
-A2-A+A-C3H4=A2CYC5+H 2.525E+23 -3.111 1.773E+04 !! p3 1H-Benz[e]indene
-DUPLICATE
-PLOG/ 1.0 2.525E+23 -3.111 1.773E+04 /
-PLOG/ 10.0 5.030E+22 -2.739 2.236E+04 /
-PLOG/ 100 1.692E+09 1.323 2.223E+04 /
-A2-A+A-C3H4=NAPHCCCH3-1+H 2.586E+22 -2.432 3.024E+04 !! p4 NAPHCCCH3-1
-PLOG/ 1.0 2.586E+22 -2.432 3.024E+04 /
-PLOG/ 10.0 7.033E+11 0.744 3.092E+04 /
-PLOG/ 100 9.379E-07 5.948 2.930E+04 /
-A2-A+A-C3H4=NAPHCHCCH2-1+H 2.906E+02 3.165 1.219E+04 !! p5 NAPHCHCCH2-1
-PLOG/ 1.0 2.906E+02 3.165 1.219E+04 /
-PLOG/ 10.0 9.699E+02 3.064 1.409E+04 /
-PLOG/ 100 1.529E-01 4.216 1.438E+04 /
-A2-A+A-C3H4=NAPHCH2CCH-1+H 1.803E+02 3.433 1.292E+04 !! p6 NAPHCH2CCH-1
-PLOG/ 1.0 1.803E+02 3.433 1.292E+04 /
-PLOG/ 10.0 1.750E+03 3.204 1.505E+04 /
-PLOG/ 100 3.358E-01 4.336 1.539E+04 /
-A2-A+A-C3H4=A2C2HA+CH3 1.452E+10 1.312 2.175E+04 !! p7 A2C2HA
-PLOG/ 1.0 1.452E+10 1.312 2.175E+04 /
-PLOG/ 10.0 4.257E-01 4.42 2.067E+04 /
-PLOG/ 100 2.309E-14 8.252 1.914E+04 /
-A2-A+A-C3H4=MEA2R5+H 3.616E+30 -5.177 2.847E+04 !! p8 MEA2R5
-PLOG/ 1.0 3.616E+30 -5.177 2.847E+04 /
-PLOG/ 10.0 7.014E+21 -2.509 3.112E+04 /
-PLOG/ 100 6.950E+04 2.429 3.135E+04 /
-A2-A+A-C3H4=A2R5+CH3 1.888E+42 -8.505 3.410E+04 !! p9 A2R5
-PLOG/ 1.0 1.888E+42 -8.505 3.410E+04 /
-PLOG/ 10.0 1.426E+33 -5.663 3.834E+04 /
-PLOG/ 100 6.861E+42 -8.27 5.717E+04 /
-
-!! Analogy to A2-B+P-C3H4 (very decent, cf. Zhao et al. Phys. Chem. Chem. Phys. 22.27 (2020) 15381-15388. supplement)
-A2-B+P-C3H4=NAPHCHCCH3-V 4.883E+53 -13.167 1.621E+04
-PLOG/ 1.0 4.883E+53 -13.167 1.621E+04 /
-PLOG/ 10.0 3.686E+22 -3.16 6.598E+03 /
-PLOG/ 100 2.494E+14 -0.482 4.547E+03 /
-A2-B+P-C3H4=ISOC13H11-V 1.679E+19 -2.041 7.847E+03
-PLOG/ 1.0 1.679E+19 -2.041 7.847E+03 /
-PLOG/ 10.0 2.367E+20 -2.286 9.985E+03 /
-PLOG/ 100 3.396E+17 -1.384 1.152E+04 /
-A2-B+P-C3H4=A2CYC5-L+H 1.291E+28 -4.408 3.183E+04
-DUPLICATE
-PLOG/ 1.0 1.291E+28 -4.408 3.183E+04 /
-PLOG/ 10.0 2.315E+18 -1.402 3.505E+04 /
-PLOG/ 100 3.923E+14 -0.164 4.421E+04 /
-A2-B+P-C3H4=A2CYC5-L+H 1.037E+34 -6.228 3.392E+04
-DUPLICATE
-PLOG/ 1.0 1.037E+34 -6.228 3.392E+04 /
-PLOG/ 10.0 3.079E+25 -3.572 3.798E+04 /
-PLOG/ 100 3.852E+23 -2.855 4.980E+04 /
-A2-B+P-C3H4=NAPHCCCH3-V+H 4.647E+10 1.019 1.422E+04
-PLOG/ 1.0 4.647E+10 1.019 1.422E+04 /
-PLOG/ 10.0 1.284E+09 1.539 1.548E+04 /
-PLOG/ 100 7.107E+01 3.698 1.443E+04 /
-A2-B+P-C3H4=NAPHCHCCH2-V+H 8.478E+08 1.391 1.505E+04
-PLOG/ 1.0 8.478E+08 1.391 1.505E+04 /
-PLOG/ 10.0 3.168E+07 1.872 1.635E+04 /
-PLOG/ 100 2.815E+00 3.972 1.538E+04 /
-A2-B+P-C3H4=NAPHCH2CCH-V+H 7.537E+17 -1.202 3.057E+04
-PLOG/ 1.0 7.537E+17 -1.202 3.057E+04 /
-PLOG/ 10.0 1.483E+09 1.426 3.170E+04 /
-PLOG/ 100 9.212E-07 5.867 3.104E+04 /
-A2-B+P-C3H4=A2C2HB+CH3 1.405E+06 2.299 1.319E+04
-PLOG/ 1.0 1.405E+06 2.299 1.319E+04 /
-PLOG/ 10.0 7.438E+05 2.42 1.450E+04 /
-PLOG/ 100 5.621E+00 3.955 1.422E+04 /
-
-!! Analogy to A2-B+A-C3H4 (very decent, cf. Zhao et al. Phys. Chem. Chem. Phys. 22.27 (2020) 15381-15388. supplement)
-A2-B+A-C3H4=ISOC13H11-V 7.386E+15 -0.956 6.161E+03
-PLOG/ 1.0 7.386E+15 -0.956 6.161E+03 /
-PLOG/ 10.0 2.466E+11 0.445 4.822E+03 /
-PLOG/ 100 2.960E+08 1.332 3.802E+03 /
-A2-B+A-C3H4=NAPHCH2CCH2-V 4.606E+45 -11.136 1.100E+04
-PLOG/ 1.0 4.606E+45 -11.136 1.100E+04 /
-PLOG/ 10.0 1.807E+27 -4.879 7.016E+03 /
-PLOG/ 100 1.037E+16 -1.15 4.267E+03 /
-A2-B+A-C3H4=A2CYC5+H 2.411E+23 -3.103 1.773E+04
-DUPLICATE
-PLOG/ 1.0 2.411E+23 -3.103 1.773E+04 /
-PLOG/ 10.0 4.879E+22 -2.733 2.236E+04 /
-PLOG/ 100 1.666E+09 1.327 2.224E+04 /
-A2-B+A-C3H4=A2CYC5+H 2.525E+23 -3.111 1.773E+04
-DUPLICATE
-PLOG/ 1.0 2.525E+23 -3.111 1.773E+04 /
-PLOG/ 10.0 5.030E+22 -2.739 2.236E+04 /
-PLOG/ 100 1.692E+09 1.323 2.223E+04 /
-A2-B+A-C3H4=A2CYC5-L+H 2.411E+23 -3.103 1.773E+04
-DUPLICATE
-PLOG/ 1.0 2.411E+23 -3.103 1.773E+04 /
-PLOG/ 10.0 4.879E+22 -2.733 2.236E+04 /
-PLOG/ 100 1.666E+09 1.327 2.224E+04 /
-A2-B+A-C3H4=A2CYC5-L+H 2.525E+23 -3.111 1.773E+04
-DUPLICATE
-PLOG/ 1.0 2.525E+23 -3.111 1.773E+04 /
-PLOG/ 10.0 5.030E+22 -2.739 2.236E+04 /
-PLOG/ 100 1.692E+09 1.323 2.223E+04 /
-A2-B+A-C3H4=NAPHCCCH3-V+H 2.586E+22 -2.432 3.024E+04
-PLOG/ 1.0 2.586E+22 -2.432 3.024E+04 /
-PLOG/ 10.0 7.033E+11 0.744 3.092E+04 /
-PLOG/ 100 9.379E-07 5.948 2.930E+04 /
-A2-B+A-C3H4=NAPHCHCCH2-V+H 2.906E+02 3.165 1.219E+04
-PLOG/ 1.0 2.906E+02 3.165 1.219E+04 /
-PLOG/ 10.0 9.699E+02 3.064 1.409E+04 /
-PLOG/ 100 1.529E-01 4.216 1.438E+04 /
-A2-B+A-C3H4=NAPHCH2CCH-V+H 1.803E+02 3.433 1.292E+04
-PLOG/ 1.0 1.803E+02 3.433 1.292E+04 /
-PLOG/ 10.0 1.750E+03 3.204 1.505E+04 /
-PLOG/ 100 3.358E-01 4.336 1.539E+04 /
-A2-B+A-C3H4=A2C2HB+CH3 1.452E+10 1.312 2.175E+04
-PLOG/ 1.0 1.452E+10 1.312 2.175E+04 /
-PLOG/ 10.0 4.257E-01 4.42 2.067E+04 /
-PLOG/ 100 2.309E-14 8.252 1.914E+04 /
-
-!! Zhao et al. Phys. Chem. Chem. Phys. 22.27 (2020) 15381-15388.
-!! END
-
-NAPHCCCH3-1+H=NAPHCHCCH3-1 1.65E+22 -2.57 9984.0!!1-PHENYLPROPYNE+H=C9H9 (W1)
-PLOG/3.947E-02 3.75E+92 -24.10 40150.0/
-PLOG/3.947E-02 6.39E+61 -15.62 20010.0/ ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.3%
-PLOG/1.000E+00 3.03E+90 -22.77 46360.0/
-PLOG/1.000E+00 7.44E+50 -11.80 18420.0/ ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.1%
-PLOG/1.000E+01 4.27E+74 -17.77 41800.0/
-PLOG/1.000E+01 4.79E+42 -9.17 15950.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.1%, 3.2%
-PLOG/1.000E+02 1.32E+66 -15.00 41520.0/
-PLOG/1.000E+02 6.17E+27 -4.44 11100.0/ ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.2%, 4.1%
-
-NAPHCHCCH2-1+H=NAPHCHCCH3-1 1.93E+22 -2.54 8197.0 !! 1-PHENYLALLENE+H=C9H9 (W1)
-PLOG/3.947E-02 4.70E+94 -24.74 38820.0/
-PLOG/3.947E-02 3.68E+63 -16.16 18520.0/ ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.4%
-PLOG/1.000E+00 6.19E+92 -23.44 45390.0/
-PLOG/1.000E+00 1.73E+52 -12.20 16950.0/ ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.3%
-PLOG/1.000E+01 1.64E+82 -19.93 44570.0/
-PLOG/1.000E+01 3.35E+38 -7.81 12730.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.2%, 3.7%
-PLOG/1.000E+02 1.08E+68 -15.50 40820.0/
-PLOG/1.000E+02 7.51E+27 -4.43 9239.0/ ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.4%, 4.4%
-
-NAPHCHCCH2-1+H=NAPHCH2CCH2-1 1.53E+34 -5.83 27070.0 !! DD
-PLOG/3.947E-02 5.79E+72 -19.23 23700.0/
-!!PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.8%, 1.6%
-PLOG/1.000E+00 1.49E+80 -20.37 35670.0/
-PLOG/1.000E+00 7.42E+53 -13.12 17940.0/ ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.1%, 0.4%
-PLOG/1.000E+01 2.14E+72 -17.44 37820.0/
-PLOG/1.000E+01 2.86E+42 -9.27 15520.0/ ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.7%, 1.3%
-PLOG/1.000E+02 5.68E+63 -14.50 38610.0/
-PLOG/1.000E+02 2.79E+30 -5.39 12020.0/ ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.9%, 3.6%
-
-NAPHCH2CCH-1+H=NAPHCH2CCH2-1 1.73E+36 -6.21 24770.0 !!DD
-PLOG/3.947E-02 1.63E+76 -20.14 22130.0/
-!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.6%, 1.1%
-PLOG/1.000E+00 3.47E+73 -18.25 28320.0/
-PLOG/1.000E+00 2.50E+51 -12.45 12660.0/ ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.8%, 1.4%
-PLOG/1.000E+01 8.36E+74 -17.98 36160.0/
-PLOG/1.000E+01 2.71E+46 -10.22 14700.0/ ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.6%, 1.1%
-PLOG/1.000E+02 1.39E+66 -14.96 36990.0/
-PLOG/1.000E+02 3.80E+33 -6.06 10970.0/ ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.8%, 3.4%
-
-NAPHC3H4=ISOC13H11 2.43E+31 -5.610 76640
-!REFIT!PLOG / 3.95E-02 -8.92E+112 -30.410 104300 /
-!REFIT!PLOG / 3.95E-02 1.09E+89 -23.190 93200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.2%, 2.4%
-PLOG / 3.95E-02 7.51E+101 -29.211 81228 /
-PLOG / 3.95E-02 8.83E+102 -26.953 107418 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=0%, MEAN=0%, MAX=1% @800K
-PLOG / 1.00E+00 2.32E+113 -28.950 129800 /
-PLOG / 1.00E+00 1.55E+87 -22.180 102100 / ! FIT BTW. 800 AND 1800 K WITH MAE OF 1.7%, 4.7%
-PLOG / 1.00E+01 3.05E-71 23.180 5177 /
-!! PLOG/1.000E+01 2.41E-73 22.38 -8530.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 288.9%, 1472.3%
-!!BAD EA PLOG/1.000E+02 1.72E-137 36.32 -78690.0/
-PLOG / 1.00E+02 2.43E+31 -5.610 76640 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 59.1%, 303.4%
-
-NAPHC3H4=A2-A+A-C3H4 2.43E+31 -5.61 76640.0
-!! BAD EA PLOG/3.947E-02 6.79E-290 84.89 -129500.0/
-PLOG/3.947E-02 1.56E+86 -21.61 108200.0/ ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 1.0%
-PLOG/1.000E+00 5.50E+81 -19.84 112700.0/
-PLOG/1.000E+00 1.07E+85 -20.24 126100.0/ ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.5%
-PLOG/1.000E+01 1.72E+23 -2.88 79750.0/
-PLOG/1.000E+01 6.49E+20 -3.73 66200.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 59.1%, 213.8%
-PLOG/1.000E+02 5.29E+12 -9.92 13750.0/
-PLOG/1.000E+02 4.55E+37 -6.74 94650.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 33.9%, 167.7%
-
-NAPHC3H4=A2CH2+C2H2 7.69E+23 -3.360 73920 !!
-!REFIT!PLOG / 3.95E-02 -2.82E+85 -21.860 97460 /
-!REFIT!PLOG / 3.95E-02 2.18E+68 -16.680 89740 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.1%, 2.1%
-!REFIT!PLOG / 1.00E+00 -8.76E+53 -12.180 84110 /
-!REFIT!PLOG / 1.00E+00 5.55E+43 -9.100 79380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 3.5%, 7.1%
-!REFIT!PLOG / 1.00E+01 -1.03E+28 -4.710 68590 /
-!REFIT!PLOG / 1.00E+01 3.75E+19 -2.140 64910 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.1%, 73.4%
-PLOG / 3.95E-02 5.00E+47 -14.818 85031 /
-PLOG / 3.95E-02 3.71E+72 -17.647 98840 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=13% @820K
-PLOG / 1.00E+00 4.91E+49 -10.626 89225 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=17% @800K
-PLOG / 1.00E+01 9.02E-11 -0.897 78213 /
-PLOG / 1.00E+01 4.85E+25 -3.724 74722 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=133%, MAX=6028% @500K
-PLOG / 1.00E+02 1.65E+24 -3.170 78210 /
-PLOG / 1.00E+02 7.69E+23 -3.360 73920 / ! FIT BTW. 700 AND 2500 K WITH MAE OF 27.7%, 96.9%
-
-NAPHCCCH3-1+H=NAPHCHCCH2-1+H 1.00E+00 0.00 0.00
-PLOG/3.947E-02 9.94E+44 -9.01 30090.0/
-PLOG/3.947E-02 6.00E+29 -4.11 35990.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.6%, 9.6%
-PLOG/1.000E+00 2.47E+74 -17.26 53280.0/
-PLOG/1.000E+00 1.52E+20 -1.63 21930.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.9%, 2.2%
-PLOG/1.000E+01 8.80E+42 -7.89 39970.0/
-PLOG/1.000E+01 1.36E+181 -52.95 75590.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 8.0%, 19.7%
-PLOG/1.000E+02 1.67E+44 -8.06 46950.0/
-PLOG/1.000E+02 4.27E+35 -6.97 28750.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.9%, 12.0%
-
-NAPHCCCH3-1+H=A2C2HA+CH3 1.00E+00 0.00 0.00
-PLOG/3.947E-02 2.22E+62 -14.16 32590.0/
-PLOG/3.947E-02 3.83E+20 -1.64 14340.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 1.1%, 1.8%
-PLOG/1.000E+00 3.95E+42 -7.88 28610.0/
-PLOG/1.000E+00 3.89E+88 -19.28 108800.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.3%, 22.8%
-PLOG/1.000E+01 2.67E+41 -7.32 32780.0/
-PLOG/1.000E+01 1.42E+171 -50.11 64410.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 8.9%, 19.8%
-PLOG/1.000E+02 8.00E+59 -12.37 51330.0/
-PLOG/1.000E+02 3.30E+13 0.47 18100.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.5%, 5.0%
-
-NAPHC3H4=NAPHCCCH3-1+H 2.46E+34 -5.98 87200. !!
-!! BAD EA PLOG/3.947E-02 1.01E+38 -19.88 -48060.0/
-PLOG/3.947E-02 1.30E+77 -19.12 98310.0/ ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.8%, 1.9%
-PLOG/1.000E+00 2.40E+80 -19.72 105700.0/
-PLOG/1.000E+00 1.24E+79 -18.72 116700.0/ ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.3%
-!! BAD EA PLOG/1.000E+01 4.75E+33 -5.93 82770.0/
-!! BAD EA PLOG/1.000E+01 1.70E+13 -9.60 -4167.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 28.1%, 78.5%
-PLOG/1.000E+02 1.13E+07 -9.03 1222.0/
-PLOG/1.000E+02 2.46E+34 -5.98 87200.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 27.0%, 135.1%
-
-NAPHC3H4=NAPHCHCCH2-1+H 2.14E+37 -6.45 82110.0 !!
-PLOG/3.947E-02 1.04E+65 -15.22 86670.0/ ! FIT BTW. 800 AND 1650 K WITH MAE OF 2.6%, 4.8%
-PLOG/1.000E+00 4.18E+37 -6.94 74380.0/ ! FIT BTW. 800 AND 2000 K WITH MAE OF 6.5%, 11.9%
-PLOG/1.000E+01 2.48E+13 -0.09 57210.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 37.1%, 107.3%
-PLOG/1.000E+02 1.18E+15 -0.48 59370.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.0%, 66.3%
-
-NAPHC3H4=NAPHCH2CCH-1+H 2.07E+33 -5.46 92600.0
-!REFIT!PLOG / 3.95E-02 -1.22E+91 -24.160 147000 /
-!REFIT!PLOG / 3.95E-02 1.66E+76 -18.590 103900 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 5.1%, 8.9%
-!REFIT!PLOG / 1.00E+00 -2.72E+62 -14.420 94520 /
-!REFIT!PLOG / 1.00E+00 8.20E+50 -10.940 89190 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 4.3%, 7.8%
-PLOG / 3.95E-02 2.54E+64 -15.217 96246 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=17% @800K
-PLOG / 1.00E+00 8.37E+57 -12.758 99701 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=16% @800K
-PLOG / 1.00E+01 1.84E+17 -3.130 58000 /
-PLOG / 1.00E+01 9.76E+54 -11.660 102700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.1%, 5.1%
-PLOG / 1.00E+02 2.07E+33 -5.460 92600 /
-PLOG / 1.00E+02 1.52E+33 -5.600 88570 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 31.5%, 139.0%
-
-NAPHC3H4=A2C2HA+CH3 2.25E+24 -3.07 77780.0
-PLOG/3.947E-02 1.45E+65 -18.70 60330.0/
-PLOG/3.947E-02 7.58E+73 -18.06 94590.0/ ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.7%, 1.5%
-PLOG/1.000E+00 8.95E+55 -12.36 91840.0/
-PLOG/1.000E+00 1.78E+58 -13.21 92120.0/ ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.6%, 3.7%
-PLOG/1.000E+01 2.06E+25 -3.52 74030.0/
-PLOG/1.000E+01 4.56E+23 -4.02 65740.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 44.1%, 182.6%
-PLOG/1.000E+02 5.52E+36 -6.53 86670.0/
-PLOG/1.000E+02 1.29E+07 -7.74 8591.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.6%, 127.8%
-
-NAPHCHCCH2-1+H=ISOC13H11 2.79E+30 -5.39 12020.0 !! PHENYLALLENE+H=C9H9
-PLOG / 3.95E-02 2.70E+103 -26.450 54870 /
-PLOG / 3.95E-02 1.41E+72 -18.020 30540 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.0%, 5.8%
-PLOG / 1.00E+00 1.56E+85 -20.680 51620 /
-PLOG / 1.00E+00 1.51E+55 -12.700 27360 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 7.3%
-PLOG / 1.00E+01 1.79E+77 -18.070 53070 /
-PLOG / 1.00E+01 7.85E+41 -8.680 24040 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.8%, 11.9%
-PLOG / 1.00E+02 2.03E+50 -10.310 39328 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=8%, MEAN=105%, MAX=3802% @500K
-!REFIT!PLOG / 1.00E+02 -2.32E+64 -14.790 40020 /
-!REFIT!PLOG / 1.00E+02 2.65E+46 -9.360 31890 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.9%, 57.7%
-
-NAPHCH2CCH-1+H=ISOC13H11 2.52E+28 -4.260 10400 !! 3-PHENYLPROPYNE+H=C9H9 (W6)
-PLOG / 3.95E-02 3.45E+110 -28.300 58570 /
-PLOG / 3.95E-02 1.44E+64 -15.500 24120 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.6%, 5.6%
-!REFIT!PLOG / 1.00E+00 7.35E+24 -2.880 14760 /
-!REFIT!PLOG / 1.00E+00 -1.13E+44 -8.050 34330 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.7%, 8.4%
-PLOG / 1.00E+00 2.13E+45 -9.480 20719 /
-PLOG / 1.00E+00 3.27E+85 -20.715 48549 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=13% @1790K
-PLOG / 1.00E+01 1.33E+76 -17.700 48690 /
-PLOG / 1.00E+01 4.49E+43 -9.080 21710 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.4%, 12.6%
-PLOG / 1.00E+02 3.51E+59 -12.800 43270 /
-PLOG / 1.00E+02 1.15E+52 -12.000 24920 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 11.6%, 47.8%
-
-A2C2HA+CH3=ISOC13H11 8.15E+39 -7.240 44240
-PLOG / 3.95E-02 1.03E+97 -24.510 62050 /
-PLOG / 3.95E-02 6.22E+63 -15.450 36140 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.7%, 5.6%
-PLOG / 1.00E+00 4.74E+44 -9.174 34505 /
-PLOG / 1.00E+00 2.48E+73 -17.255 55144 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=6% @1800K
-!REFIT!PLOG / 1.00E+00 8.88E+26 -3.560 28590 /
-!REFIT!PLOG / 1.00E+00 -2.03E+44 -8.240 46480 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 14.3%
-PLOG / 1.00E+01 1.17E+63 -14.050 52400 /
-!!! PLOG/1.000E+01 9.40E+32 -13.59 -15930.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.9%, 14.2%
-PLOG / 1.00E+02 2.14E+52 -10.702 53427 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=7%, MEAN=49%, MAX=1649% @500K
-!REFIT!PLOG / 1.00E+02 -5.06E+69 -16.210 56120 /
-!REFIT!PLOG / 1.00E+02 2.54E+48 -9.720 46870 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 16.7%, 46.6%
-
-NAPHCH2CCH-1+H=A2R5+CH3 1.00E+00 0.00 0.00
-PLOG/3.947E-02 4.13E+67 -15.22 45740.0/
-PLOG/3.947E-02 1.65E+191 -55.53 77640.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.4%, 15.7%
-PLOG/1.000E+00 5.80E+84 -19.72 68460.0/
-PLOG/1.000E+00 2.03E+50 -10.37 40550.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.8%, 8.3%
-PLOG/1.000E+01 2.73E+73 -16.32 68430.0/
-PLOG/1.000E+01 4.60E+48 -9.98 46080.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.2%, 9.6%
-PLOG/1.000E+02 3.75E+30 -4.79 45110.0/
-PLOG/1.000E+02 1.27E+74 -16.26 81020.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 7.1%, 16.4%
-
-A2C2HA+CH3=A2CYC5+H 1.00E+00 0.00 0.00
-PLOG/3.947E-02 5.45E+44 -8.94 43600.0/
-PLOG/3.947E-02 4.52E+190 -56.26 84840.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.9%, 15.4%
-PLOG/1.000E+00 4.37E+40 -7.54 50240.0/
-PLOG/1.000E+00 8.28E+73 -19.50 51580.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.2%, 11.2%
-PLOG/1.000E+01 1.34E+40 -7.25 58570.0/
-PLOG/1.000E+01 4.67E+57 -14.32 51840.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.5%, 6.3%
-PLOG/1.000E+02 1.83E+153 -43.73 97260.0/
-PLOG/1.000E+02 1.43E+32 -4.97 62340.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 6.6%, 22.3%
-
-NAPHC3H4=>A2CYC5+H 7.00E+12 0.00 3.13E+04 !!
-!!PLOG/3.947E-02 4.53E+43 -9.55 51270.0/
-!!PLOG/3.947E-02 4.21E+02 -10.87 -108500.0/ ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 0.9%
-!!PLOG/1.000E+00 3.75E+140 -35.04 167400.0/
-!!PLOG/1.000E+00 2.39E+45 -9.80 56170.0/ ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.5%, 5.3%
-!!PLOG/1.000E+01 2.36E+29 -5.11 49770.0/
-!!PLOG/1.000E+01 1.70E+32 -6.07 49990.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.5%, 81.6%
-!!PLOG/1.000E+02 2.47E+30 -5.21 54090.0/
-!!PLOG/1.000E+02 2.53E+10 -8.51 -11670.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.3%, 72.7%
-!!PLOG/3.947E-02 4.53E+43 -9.55 51270.0/
-!!PLOG/3.947E-02 4.21E+02 -10.87 -108500.0/ ! fit btw. 800 and 1650 K with MAE of 0.3%, 0.9%
-PLOG/3.947E-02 1.27E+42 -9.11 50180.0/ ! fit btw. 800 and 1650 K with MAE of 0.8%, 2.4%
-!!PLOG/1.000E+00 3.75E+140 -35.04 167400.0/
-!!PLOG/1.000E+00 2.39E+45 -9.80 56170.0/ ! fit btw. 800 and 2000 K with MAE of 1.5%, 5.3%
-PLOG/1.000E+00 2.83E+37 -7.50 51480.0/ ! fit btw. 800 and 2000 K with MAE of 3.0%, 8.2%
-PLOG/1.000E+01 2.36E+29 -5.11 49770.0/
-PLOG/1.000E+01 1.70E+32 -6.07 49990.0/ ! fit btw. 500 and 2500 K with MAE of 20.5%, 81.6%
-!!PLOG/1.000E+02 2.47E+30 -5.21 54090.0/
-!!PLOG/1.000E+02 2.53E+10 -8.51 -11670.0/ ! fit btw. 500 and 2500 K with MAE of 17.3%, 72.7%
-PLOG/1.000E+02 1.07E+28 -4.55 52400.0/ ! avoid large negative activation energy, fit btw. 500 and 2500 K with MAE of 21.1%, 72.4%
-
-A2-A+A-C3H5=NAPHC3H4+H 1.19E-22 1.03E+01 4.36E+03
-!REFIT!PLOG / 3.95E-02 2.82E+42 -8.030 31900 / !!
-!REFIT!PLOG / 3.95E-02 -3.07E+68 -16.000 43000 / !!500-2500 K
-PLOG / 3.95E-02 3.89E+43 -8.268 35260 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=9%, MEAN=19%, MAX=395% @500K
-PLOG / 1.00E+00 2.51E+67 -14.600 64400 / !!
-PLOG / 1.00E+00 9.34E+06 1.780 15200 / !!500-2500 K
-PLOG / 1.00E+01 1.69E-03 4.520 12600 / !!
-PLOG / 1.00E+01 6.63E+58 -12.000 65900 / !!500-2500 K
-PLOG / 1.00E+02 9.10E-11 -0.095 40262 /
-PLOG / 1.00E+02 3.79E-18 9.176 10730 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=7%, MAX=222% @500K
-!REFIT!PLOG / 1.00E+02 -8.43E-11 6.630 8650 / !!
-!REFIT!PLOG / 1.00E+02 1.19E-22 10.346 4360 / !!500-2500 K
-
-A2-A+A-C3H5=>A2CH2+C2H3 7.41E-16 8.83E+00 1.06E+04
-PLOG / 3.95E-02 6.50E+77 -17.500 62500 / !!
-PLOG / 3.95E-02 2.26E+18 -0.938 21200 / !!500-2500K
-PLOG / 1.00E+00 1.37E+13 0.434 21000 / !!
-PLOG / 1.00E+00 1.17E+71 -15.200 68000 / !!500-2500K
-PLOG / 1.00E+01 8.91E+03 3.080 18600 / !!
-PLOG / 1.00E+01 3.20E+63 -12.900 70100 / !!500-2500K
-PLOG / 1.00E+02 8.38E-11 -17.874 83982 /
-PLOG / 1.00E+02 2.18E-08 6.844 19401 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=3%, MEAN=9%, MAX=360% @500K
-!REFIT!PLOG / 1.00E+02 -2.39E-03 4.910 15100 / !!
-!REFIT!PLOG / 1.00E+02 7.41E-16 8.830 10600 / !!500-2500K
-
-A2-A+A-C3H5=ALLYLNAPH-1 1.24E+25 -3.49E+00 3.79E+03
-PLOG / 3.95E-02 2.64E+50 -1.14E+01 1.29E+04 /!!
-PLOG / 3.95E-02 6.93E+113 -2.88E+01 6.35E+04 /!!
-PLOG / 1.00E+00 2.79E+100 -2.45E+01 6.21E+04 /!!
-PLOG / 1.00E+00 1.24E+40 -8.13E+00 9.45E+03 /!!
-PLOG / 1.00E+01 3.65E+82 -1.92E+01 5.38E+04 /!!
-PLOG / 1.00E+01 7.17E+29 -4.97E+00 5.57E+03 /!!
-PLOG / 1.00E+02 6.26E+68 -1.52E+01 4.75E+04 /!!
-PLOG / 1.00E+02 1.24E+25 -3.49E+00 3.79E+03 /!!
-
-A2-B+A-C3H5=ALLYLNAPH-2 5.83E+13 -2.48E-01 -1.17E+03
-PLOG / 3.95E-02 2.64E+50 -1.14E+01 1.29E+04 /!!
-PLOG / 3.95E-02 6.93E+113 -2.88E+01 6.35E+04 /!!
-PLOG / 1.00E+00 2.79E+100 -2.45E+01 6.21E+04 /!!
-PLOG / 1.00E+00 1.24E+40 -8.13E+00 9.45E+03 /!!
-PLOG / 1.00E+01 3.65E+82 -1.92E+01 5.38E+04 /!!
-PLOG / 1.00E+01 7.17E+29 -4.97E+00 5.57E+03 /!!
-PLOG / 1.00E+02 6.26E+68 -1.52E+01 4.75E+04 /!!
-PLOG / 1.00E+02 1.24E+25 -3.49E+00 3.79E+03 /!!
-!
-A2-B+A-C3H5=>A2CH2+C2H3 7.41E-16 8.83E+00 1.06E+04
-PLOG / 3.95E-02 6.50E+77 -17.500 62500 / !!
-PLOG / 3.95E-02 2.26E+18 -0.938 21200 / !!500-2500K
-PLOG / 1.00E+00 1.37E+13 0.434 21000 / !!
-PLOG / 1.00E+00 1.17E+71 -15.200 68000 / !!500-2500K
-PLOG / 1.00E+01 8.91E+03 3.080 18600 / !!
-PLOG / 1.00E+01 3.20E+63 -12.900 70100 / !!500-2500K
-PLOG / 1.00E+02 8.38E-11 -17.874 83982 /
-PLOG / 1.00E+02 2.18E-08 6.844 19401 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=3%, MEAN=9%, MAX=360% @500K
-!REFIT!PLOG / 1.00E+02 -2.39E-03 4.910 15100 / !!
-!REFIT!PLOG / 1.00E+02 7.41E-16 8.830 10600 / !!500-2500K
-
-A2-B+A-C3H5=NAPHC3H4-V+H 1.19E-22 10.300 4360
-!REFIT!PLOG / 3.95E-02 2.82E+42 -8.030 31900 / !!
-!REFIT!PLOG / 3.95E-02 -3.07E+68 -16.000 43000 / !!500-2500 K
-PLOG / 3.95E-02 3.89E+43 -8.268 35260 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=9%, MEAN=19%, MAX=395% @500K
-PLOG / 1.00E+00 2.51E+67 -14.600 64400 / !!
-PLOG / 1.00E+00 9.34E+06 1.780 15200 / !!500-2500 K
-PLOG / 1.00E+01 1.69E-03 4.520 12600 / !!
-PLOG / 1.00E+01 6.63E+58 -12.000 65900 / !!500-2500 K
-PLOG / 1.00E+02 9.10E-11 -0.095 40262 /
-PLOG / 1.00E+02 3.79E-18 9.176 10730 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=7%, MAX=222% @500K
-!REFIT!PLOG / 1.00E+02 -8.43E-11 6.630 8650 / !!
-!REFIT!PLOG / 1.00E+02 1.19E-22 10.346 4360 / !!500-2500 K
-
-A2-A+C3H6=A2+A-C3H5 2.61E-01 4.00E+00 1.74E+03 !! RATES FROM BURAS ET AL., PCCP, 20 (2018), 13191-13214
-A2-B+C3H6=A2+A-C3H5 2.61E-01 4.00E+00 1.74E+03 !! RATES FROM BURAS ET AL., PCCP, 20 (2018), 13191-13214
-
-A2-B+C3H6=ALLYLNAPH-2+H 1.00E+00 0.00 0.00
-PLOG/3.947E-02 6.86E+23 -2.90 18490.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 15.2%, 25.6%
-PLOG/1.000E+00 8.55E+28 -4.20 25560.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 14.8%, 33.8%
-PLOG/1.000E+01 1.58E+25 -3.03 26890.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 26.6%, 72.4%
-PLOG/1.000E+02 1.09E+14 0.23 23930.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 40.6%, 84.0%
-
-A2+A-C3H5=ALLYLNAPH-1+H 1.00E+00 0.00 0.00 !! 1.00E+00 0.00 0.00
-PLOG/3.947E-02 2.64E+08 1.38E+00 34640.0/!!
-PLOG/3.947E-02 5.51E+04 2.33E+00 28580.0/!!
-PLOG/1.000E+00 6.36E+23 -3.72E+00 35470.0/!!
-PLOG/1.000E+00 2.29E+07 1.73E+00 32160.0/!!
-PLOG/1.000E+01 8.67E+14 -2.40E-01 43140.0/!!
-PLOG/1.000E+01 2.94E+22 -2.83E+00 38610.0/!!
-PLOG/1.000E+02 2.36E+27 -4.00E+00 45730.0/!!
-PLOG/1.000E+02 3.14E+02 3.13E+00 32030.0/!!!!!!
-
-A2+A-C3H5=ALLYLNAPH-2+H 1.00E+00 0.00 0.00 !! 1.00E+00 0.00 0.00
-PLOG/3.947E-02 2.64E+08 1.38E+00 34640.0/!!
-PLOG/3.947E-02 5.51E+04 2.33E+00 28580.0/!!
-PLOG/1.000E+00 6.36E+23 -3.72E+00 35470.0/!!
-PLOG/1.000E+00 2.29E+07 1.73E+00 32160.0/!!
-PLOG/1.000E+01 8.67E+14 -2.40E-01 43140.0/!!
-PLOG/1.000E+01 2.94E+22 -2.83E+00 38610.0/!!
-PLOG/1.000E+02 2.36E+27 -4.00E+00 45730.0/!!
-PLOG/1.000E+02 3.14E+02 3.13E+00 32030.0/!!
-
-ALLYLNAPH-1+H=NAPHC3H4+H2 5.20E+07 1.846 3640 !! RATES FROM KISLOV ET AL., JPCA, 116 (2012), 4176-4191 !! KUKKADAPU1@LLNL.GOV8.04E+06 2.11E+00 3.38E+03 !!
-ALLYLNAPH-1+O=NAPHC3H4+OH 6.60E+05 2.430 1210
-ALLYLNAPH-1+OH=NAPHC3H4+H2O 2.02E+06 2.200 -437 !!AS C4H8-1+OH=C4H71-3+H2O VASU JPCA 115 (2011) 2549-2556
-ALLYLNAPH-1+HO2=NAPHC3H4+H2O2 4.82E+03 2.550 10530
-ALLYLNAPH-1+O2=NAPHC3H4+HO2 2.20E+12 0.000 37220
-ALLYLNAPH-1+CH3=NAPHC3H4+CH4 1.61E+02 3.120 5810 !!
-
-ALLYLNAPH-2+H=NAPHC3H4-V+H2 5.20E+07 1.846 3640 !! RATES FROM KISLOV ET AL., JPCA, 116 (2012), 4176-4191 !! KUKKADAPU1@LLNL.GOV8.04E+06 2.11E+00 3.38E+03 !!
-ALLYLNAPH-2+O=NAPHC3H4-V+OH 6.60E+05 2.430 1210
-ALLYLNAPH-2+OH=NAPHC3H4-V+H2O 2.02E+06 2.200 -437 !! AS C4H8-1+OH=C4H71-3+H2O VASU JPCA 115 (2011) 2549-2556
-ALLYLNAPH-2+HO2=NAPHC3H4-V+H2O2 4.82E+03 2.550 10530
-ALLYLNAPH-2+O2=NAPHC3H4-V+HO2 2.20E+12 0.000 37220
-ALLYLNAPH-2+CH3=NAPHC3H4-V+CH4 1.61E+02 3.120 5810 !!
-
-NAPHC3H4-V+H=ALLYLNAPH-2 1.0E+14 0.0 0.0
-NAPHC3H4+H=ALLYLNAPH-1 1.0E+14 0.0 0.0
-
-ALLYLNAPH-1+H=>A2CYC5+H+H2 5.20E+07 1.85E+00 3.64E+03 !! RATES FROM KISLOV ET AL., JPCA, 116 (2012), 4176-4191 !!
-ALLYLNAPH-2+H=>A2CYC5-L+H+H2 5.20E+07 1.85E+00 3.64E+03 !! RATES FROM KISLOV ET AL., JPCA, 116 (2012), 4176-4191 !!
-ALLYLNAPH-2+H=>A2CYC5+H+H2 5.20E+07 1.85E+00 3.64E+03 !! RATES FROM KISLOV ET AL., JPCA, 116 (2012), 4176-4191 !!
-
-A2-A+C3H3=NAPHCH2CCH-1 9.64E+19 -1.940 2460
-PLOG / 3.95E-02 3.06E+103 -25.800 57400 / !!
-PLOG / 3.95E-02 2.67E+48 -10.700 12800 / !!
-PLOG / 1.00E+00 1.89E+81 -19.100 49100 / !!
-PLOG / 1.00E+00 2.84E+32 -5.750 7070 / !!
-PLOG / 1.00E+01 1.00E+76 -17.300 50400 / !!
-PLOG / 1.00E+01 3.32E+27 -4.200 5390 / !!
-PLOG / 1.00E+02 3.09E+52 -10.700 34800 / !!
-PLOG / 1.00E+02 1.45E+20 -1.940 2460 / !!
-
-A2-A+C3H3=NAPHCHCCH2-1 9.64E+19 -1.940 2460
-PLOG / 3.95E-02 1.06E+106 -26.600 57900 / !!
-PLOG / 3.95E-02 3.23E+51 -11.700 14100 / !!
-PLOG / 1.00E+00 4.31E+96 -23.400 60400 / !!
-PLOG / 1.00E+00 2.49E+39 -7.890 10100 / !!
-PLOG / 1.00E+01 4.05E+87 -20.500 59600 / !!
-PLOG / 1.00E+01 8.96E+32 -5.870 7880 / !!
-PLOG / 1.00E+02 7.97E+66 -14.600 47400 / !!
-PLOG / 1.00E+02 9.27E+23 -3.120 4320 / !!
-
-A2-B+C3H3=NAPHCH2CCH-V 9.64E+19 -1.940 2460
-PLOG / 3.95E-02 3.06E+103 -25.800 57400 / !!
-PLOG / 3.95E-02 2.67E+48 -10.700 12800 / !!
-PLOG / 1.00E+00 1.89E+81 -19.100 49100 / !!
-PLOG / 1.00E+00 2.84E+32 -5.750 7070 / !!
-PLOG / 1.00E+01 1.00E+76 -17.300 50400 / !!
-PLOG / 1.00E+01 3.32E+27 -4.200 5390 / !!
-PLOG / 1.00E+02 3.09E+52 -10.700 34800 / !!
-PLOG / 1.00E+02 1.45E+20 -1.940 2460 / !!
-
-A2-B+C3H3=NAPHCHCCH2-V 9.64E+19 -1.940 2460
-PLOG / 3.95E-02 1.06E+106 -26.600 57900 / !!
-PLOG / 3.95E-02 3.23E+51 -11.700 14100 / !!
-PLOG / 1.00E+00 4.31E+96 -23.400 60400 / !!
-PLOG / 1.00E+00 2.49E+39 -7.890 10100 / !!
-PLOG / 1.00E+01 4.05E+87 -20.500 59600 / !!
-PLOG / 1.00E+01 8.96E+32 -5.870 7880 / !!
-PLOG / 1.00E+02 7.97E+66 -14.600 47400 / !!
-PLOG / 1.00E+02 9.27E+23 -3.120 4320 / !!
-
-A2-A+C3H3=A2CYC5 9.64E+49 -9.820 53600
-PLOG / 3.95E-02 1.13E+58 -13.900 25100 / !!
-PLOG / 3.95E-02 1.28E+116 -29.700 69700 / !!
-!! BAD EA PLOG / 1.00E+00 6.44E-60 1.91E+01 -4.12E+04 /!!
-PLOG / 1.00E+00 1.42E+68 -15.600 47100 / !!
-!!PLOG / 1.00E+01 -4.24E-08 5.51E+00 -5.01E+03 /!!
-!!PLOG / 1.00E+01 1.05E-19 9.11E+00 -9.43E+03 /!!
-PLOG / 1.00E+02 4.85E-12 6.580 -636 / !!
-PLOG / 1.00E+02 9.64E+49 -9.820 53600 / !!
-
-A2-A+C3H3=>A2CYC5R+H 2.19E+49 -9.000 74300
-!! BAD FIT PLOG / 3.95E-02 -3.75E+77 -1.84E+01 4.54E+04 /!!
-!! BAD FIT PLOG / 3.95E-02 3.89E+56 -1.20E+01 3.67E+04 /!!
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-
-
-A2-B+C3H3=A2CYC5 9.64E+49 -9.820 53600
-PLOG / 3.95E-02 1.13E+58 -13.900 25100 / !!
-PLOG / 3.95E-02 1.28E+116 -29.700 69700 / !!
-!! BAD EA PLOG / 1.00E+00 6.44E-60 1.91E+01 -4.12E+04 /!!
-PLOG / 1.00E+00 1.42E+68 -15.600 47100 / !!
-!!PLOG / 1.00E+01 -4.24E-08 5.51E+00 -5.01E+03 /!!
-!!PLOG / 1.00E+01 1.05E-19 9.11E+00 -9.43E+03 /!!
-PLOG / 1.00E+02 4.85E-12 6.580 -636 / !!
-PLOG / 1.00E+02 9.64E+49 -9.820 53600 / !!
-
-A2-B+C3H3=>A2CYC5R+H 2.19E+49 -9.000 74300
-!! BAD FIT PLOG / 3.95E-02 -3.75E+77 -1.84E+01 4.54E+04 /!!
-!! BAD FIT PLOG / 3.95E-02 3.89E+56 -1.20E+01 3.67E+04 /!!
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-
-A2-B+C3H3=A2CYC5-L 9.64E+49 -9.820 53600
-PLOG / 3.95E-02 1.13E+58 -13.900 25100 / !!
-PLOG / 3.95E-02 1.28E+116 -29.700 69700 / !!
-!! BAD EA PLOG / 1.00E+00 6.44E-60 1.91E+01 -4.12E+04 /!!
-PLOG / 1.00E+00 1.42E+68 -15.600 47100 / !!
-!!PLOG / 1.00E+01 -4.24E-08 5.51E+00 -5.01E+03 /!!
-!!PLOG / 1.00E+01 1.05E-19 9.11E+00 -9.43E+03 /!!
-PLOG / 1.00E+02 4.85E-12 6.580 -636 / !!
-PLOG / 1.00E+02 9.64E+49 -9.820 53600 / !!
-
-
-A2-B+C3H3=>A2CYC5R-L+H 2.19E+49 -9.000 74300
-!! BAD FIT PLOG / 3.95E-02 -3.75E+77 -1.84E+01 4.54E+04 /!!
-!! BAD FIT PLOG / 3.95E-02 3.89E+56 -1.20E+01 3.67E+04 /!!
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-
-NAPHCHCCH2-1+H=NAPHCH2CCH-1+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 2.74E+25 -3.020 23580 /
-PLOG / 3.95E-02 3.46E+175 -51.330 68500 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.5%, 8.0%
-PLOG / 1.00E+00 4.36E+35 -5.930 31260 /
-PLOG / 1.00E+00 6.54E+10 1.060 17150 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.6%, 1.4%
-PLOG / 1.00E+01 5.01E+35 -5.760 34960 /
-PLOG / 1.00E+01 2.29E+172 -50.420 70850 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.1%, 12.4%
-PLOG / 1.00E+02 1.05E+54 -10.750 53440 /
-PLOG / 1.00E+02 4.06E+11 0.920 22070 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.3%, 5.1%
-
-NAPHCH2CCH-1+H=A2CYC5+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 3.64E+145 -37.700 94340 /
-PLOG / 3.95E-02 1.32E+27 -3.890 11180 / !
-PLOG / 1.00E+00 2.96E+44 -8.850 23450 /
-PLOG / 1.00E+00 1.98E+18 -1.400 8221 / !
-PLOG / 1.00E+01 5.64E+74 -17.400 49100 /
-PLOG / 1.00E+01 1.65E+31 -4.910 18530 / !
-PLOG / 1.00E+02 5.56E+36 -6.320 27530 /
-PLOG / 1.00E+02 2.28E+144 -42.200 52000 / !
-
-NAPHCHCCH2-V+H=NAPHCH2CCH-V+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 2.74E+25 -3.020 23580 /
-PLOG / 3.95E-02 3.46E+175 -51.330 68500 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.5%, 8.0%
-PLOG / 1.00E+00 4.36E+35 -5.930 31260 /
-PLOG / 1.00E+00 6.54E+10 1.060 17150 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.6%, 1.4%
-PLOG / 1.00E+01 5.01E+35 -5.760 34960 /
-PLOG / 1.00E+01 2.29E+172 -50.420 70850 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.1%, 12.4%
-PLOG / 1.00E+02 1.05E+54 -10.750 53440 /
-PLOG / 1.00E+02 4.06E+11 0.920 22070 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.3%, 5.1%
-
-NAPHCH2CCH-V+H=A2CYC5-L+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 1.82E+145 -37.720 94340 /
-PLOG / 3.95E-02 6.59E+26 -3.890 11180 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.8%, 2.9%
-PLOG / 1.00E+00 1.48E+44 -8.850 23450 /
-PLOG / 1.00E+00 9.89E+17 -1.400 8221 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.8%, 2.0%
-PLOG / 1.00E+01 2.82E+74 -17.370 49100 /
-PLOG / 1.00E+01 8.25E+30 -4.910 18530 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.3%, 5.0%
-PLOG / 1.00E+02 2.78E+36 -6.320 27530 /
-PLOG / 1.00E+02 1.14E+144 -42.150 52000 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.2%, 20.7%
-
-A2CH2+C2H2=A2C6+H 3.20E+12 0.000 13800 !! !!!
-PLOG / 3.95E-02 7.70E+30 -5.600 22640 /
-PLOG / 3.95E-02 7.00E+07 0.910 10080 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.6%, 1.60%
-PLOG / 1.00E+00 1.12E+36 -6.980 27250 /
-PLOG / 1.00E+00 5.40E+54 -11.290 72720 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 1.0%, 3.70%
-PLOG / 1.00E+01 3.16E+194 -47.770 254800 /
-PLOG / 1.00E+01 9.25E+41 -8.500 34890 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 4.9%, 14.60%
-PLOG / 1.00E+02 2.85E+44 -8.960 43510 /
-PLOG / 1.00E+02 3.60E+175 -52.000 76360 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.6%, 15.50%
-
-A2C6+OH=>H2O+PC13H9R1 2.02E+06 2.200 -437 !! LLNL, SAME AS C5H6+R=>C5H5+RH
-A2C6+H=>H2+PC13H9R1 1.34E+08 1.847 3337 !! LLNL, SAME AS C5H6+R=>C5H5+RH
-A2C6+O=>OH+PC13H9R1 1.75E+11 0.700 5884 !! LLNL, SAME AS C5H6+R=>C5H5+RH
-A2C6+CH3=>PC13H9R1+CH4 1.80E+03 2.902 5058 !! KUN 2013 CBSQB3-MODIFIED ARRH
-A2C6+C2H3=>PC13H9R1+C2H4 2.05E+03 2.770 590 !!
-
-A2CH2+C2H2=A2CYC5+H 3.2E+12 0.00 1.38E+04 !! !!!
-PLOG/3.947E-02 3.08E+31 -5.6 22640.0/
-PLOG/3.947E-02 2.80E+08 0.91 10080.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.6%, 1.60%
-PLOG/1.000E+00 4.48E+36 -6.98 27250.0/
-PLOG/1.000E+00 2.16E+55 -11.29 72720.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 1.0%, 3.70%
-PLOG/1.000E+01 1.26E+195 -47.77 254800.0/
-PLOG/1.000E+01 3.70E+42 -8.5 34890.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 4.9%, 14.60%
-PLOG/1.000E+02 1.14E+45 -8.96 43510.0/
-PLOG/1.000E+02 1.44E+176 -52 76360.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.6%, 15.50%
-
-A2CYC5-L+H=A2CYC5R-L+H2 8.833E+07 1.847 3337.0 !! ROBINSON CNF 158 (2011) 666-686
-A2CYC5-L+O=A2CYC5R-L+OH 1.750E+11 0.700 5884.0 !! AS C4H8X1+O=C4H71X3+OH FROM LI COMBUST FLAME 181 (2017) 198-213
-A2CYC5-L+OH=A2CYC5R-L+H2O 2.020E+06 2.200 -437.2 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-A2CYC5-L+HO2=A2CYC5R-L+H2O2 3.910E-01 3.968 11701.5 !! AS C4H8X1+HO2=C4H71X3+H2O2 FROM ZADOR JPCA 115 (2011) 10218-10225
-A2CYC5-L+HCO=A2CYC5R-L+CH2O 7.200E+06 1.900 17010.0 !! MEHL PROCI 33 (2011) 193-200 FROM ? ESTIMATE BY ZHONG JPCA 102 (1998) 3537-3555 ?
-A2CYC5-L+CH3=A2CYC5R-L+CH4 1.19E+03 2.902 5058.0 !! KUN 2013 CBSQB3-MODIFIED ARRH
-A2CYC5-L+C2H3=A2CYC5R-L+C2H4 2.05E+03 2.77 590.0
-
-A2CYC5-L=>A2CYC5R-L+H 9.03E+21 -2.03E+00 8.34E+04 !!
-PLOG / 3.95E-02 6.26E+95 -2.29E+01 1.36E+05 /!!
-PLOG / 3.95E-02 9.16E+40 -7.93E+00 9.05E+04 /!!
-PLOG / 1.00E+00 4.73E+86 -1.99E+01 1.37E+05 /!!
-PLOG / 1.00E+00 2.06E+35 -6.12E+00 8.88E+04 /!!
-PLOG / 1.00E+01 7.02E+67 -1.45E+01 1.26E+05 /!!
-PLOG / 1.00E+01 4.43E+27 -3.76E+00 8.58E+04 /!!
-PLOG / 1.00E+02 9.81E+41 -7.31E+00 1.06E+05 /!!
-PLOG / 1.00E+02 9.03E+21 -2.03E+00 8.34E+04 /!!
-
-A2CYC5R-L+HO2=A2C2H2B+OH+CO 7.770E+17 -1.520 2379.0 !! !! 1 ATM RATE FROM A-C3H5+HO2
-PLOG / 1.00E-02 8.665E+109 -29.182 41899.7 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 7.770E+17 -1.520 2379.0 /
-
-A2CYC5R-L+H=>A2CYC5-L 8.20E+13 -1.10E-02 4.60E+02 !! FROM DA SILVA AND BOZZELLI, JPCA, 113, 21,(2009),8971-8978
-A2CYC5R-L+CH3=>ANT+H2 2.458E+105 -27.028 47902.1 !! ANALOGY SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 5.20E+109 -29.182 41899.7 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 -2009 8871-8882
-PLOG / 1.00E+00 1.47E+105 -27.028 47902.1 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 -2009 8871-8882
-PLOG / 1.00E+01 9.91E+93 -23.472 45092.8 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 -2009 8871-8882
-PLOG / 1.00E+02 3.39E+69 -16.254 32127.4 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 -2009 8871-8882
-A2CYC5R-L+CH3=>ANT+H+H 1.56E+45 -8.84 3.49E+04 !! A'=A*2/5 (FOR DEGENERACY)*1/2(FOR STERIC)
-A2CYC5R-L+OH=>A2+CO+C2H2 17.060E+13 0.246 4349.9 !!
-A2CYC5R-L+O=>CO+A2-B+C2H2 4.870E+14 -0.260 5570.0 !!
-
-A2CYC5R+H=>A2CYC5 8.20E+13 -1.10E-02 4.60E+02 !! FROM DA SILVA AND BOZZELLI, JPCA, 113, 21,(2009),8971-8978 !!
-A2CYC5=>A2CYC5R+H 9.03E+21 -2.03E+00 8.34E+04!!FROM MOROZOV & MEBEL, GK PERSONAL COMMUNICATION
-PLOG / 3.95E-02 6.26E+95 -2.29E+01 1.36E+05 /!!
-PLOG / 3.95E-02 9.16E+40 -7.93E+00 9.05E+04 /!!
-PLOG / 1.00E+00 4.73E+86 -1.99E+01 1.37E+05 /!!
-PLOG / 1.00E+00 2.06E+35 -6.12E+00 8.88E+04 /!!
-PLOG / 1.00E+01 7.02E+67 -1.45E+01 1.26E+05 /!!
-PLOG / 1.00E+01 4.43E+27 -3.76E+00 8.58E+04 /!!
-PLOG / 1.00E+02 9.81E+41 -7.31E+00 1.06E+05 /!!
-PLOG / 1.00E+02 9.03E+21 -2.03E+00 8.34E+04 /!!
-
-A2CYC5+H=A2CYC5R+H2 8.833E+07 1.847 3337.0 !! ROBINSON CNF 158 (2011) 666-686
-A2CYC5+O=A2CYC5R+OH 1.750E+11 0.700 5884.0 !! AS C4H8X1+O=C4H71X3+OH FROM LI COMBUST FLAME 181 (2017) 198-213
-A2CYC5+OH=A2CYC5R+H2O 2.020E+06 2.200 -437.2 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-A2CYC5+HO2=A2CYC5R+H2O2 3.910E-01 3.968 11701.5 !! AS C4H8X1+HO2=C4H71X3+H2O2 FROM ZADOR JPCA 115 (2011) 10218-10225
-A2CYC5+HCO=A2CYC5R+CH2O 7.200E+06 1.900 17010.0 !! MEHL PROCI 33 (2011) 193-200 FROM ? ESTIMATE BY ZHONG JPCA 102 (1998) 3537-3555 ?
-A2CYC5+CH3=A2CYC5R+CH4 1.19E+03 2.902 5058.0 !! KUN 2013 CBSQB3-MODIFIED ARRH
-A2CYC5+C2H3=A2CYC5R+C2H4 2.05E+03 2.77 590 !! A/2 !! 1.200E-01 4.000 0.0
-A2CYC5R+CH3=MEA2CYC5 2.46E+105 -27.028 47902 !ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689
-PLOG / 3.95E-02 3.90E+61 -14.649 19657 / !REFIT, 500-1500K; REFIT ABS ERROR: MEDIAN=17%, MEAN=18%, MAX=79% @500K
-PLOG / 1.00E+00 7.83E+60 -14.216 21679 / !REFIT, 500-1750K; REFIT ABS ERROR: MEDIAN=33%, MEAN=48%, MAX=341% @500K
-!REFIT!PLOG / 1.00E+00 1.19E+12 0.410 -1170 / !!
-!REFIT!PLOG / 1.00E+00 -1.67E+49 -9.650 35100 / !!
-PLOG / 1.00E+01 4.74E+37 -7.258 10816 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=22%, MEAN=25%, MAX=119% @500K
-!REFIT!PLOG / 1.00E+01 1.23E+08 1.620 -2830 / !!
-!REFIT!PLOG / 1.00E+01 -2.70E+34 -5.390 26400 / !!
-PLOG / 1.00E+02 1.46E+77 -18.000 47500 / !!
-PLOG / 1.00E+02 2.51E+28 -4.640 5010 / !!
-
-A2CYC5R+CH3=A2CYC5-2ME 9.40E+30 -5.434 9371
-PLOG / 4.00E-02 1.72E+113 -29.110 60250 / !!
-PLOG / 4.00E-02 3.13E+46 -10.610 10730 / !!
-PLOG / 1.00E+00 5.86E+95 -23.610 56760 / !!
-PLOG / 1.00E+00 5.56E+35 -7.200 7217 / !!
-PLOG / 1.00E+01 4.96E+91 -22.080 61100 / !!
-PLOG / 1.00E+01 1.15E+32 -5.918 7179 / !!
-PLOG / 1.00E+02 3.54E+58 -12.740 37220 / !!
-PLOG / 1.00E+02 9.40E+30 -5.434 9371 / !!
-
-A2CYC5R+CH3=RMEA2CYC5+H 5.40E+44 -8.266 44134 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689
-PLOG / 4.00E-02 7.29E+39 -7.568 33360 / !!
-PLOG / 4.00E-02 9.55E+126 -29.710 167200 / !!
-PLOG / 1.00E+00 7.35E+43 -8.407 43080 / !!
-PLOG / 1.00E+00 2.35E+163 -47.710 71090 / !!
-PLOG / 1.00E+01 5.00E+41 -7.640 46670 / !!
-PLOG / 1.00E+01 6.02E-37 0.000 0 / !!
-PLOG / 1.00E+02 2.72E+02 3.034 20860 / !!
-PLOG / 1.00E+02 4.66E+56 -11.550 66800 / !!
-
-A2CYC5R+CH3=A2CYC5-2MER+H 1.66E+114 3.578 18345
-PLOG / 4.00E-02 1.159E+35 -5.983 37960 / !!
-PLOG / 1.00E+00 3.341E-05 4.954 13430 / !!
-PLOG / 1.00E+00 1.100E+60 -12.740 63870 / !!
-PLOG / 1.00E+01 3.150E+62 -13.190 73420 / !!
-PLOG / 1.00E+01 6.818E-03 4.303 15070 / !!
-PLOG / 1.00E+02 6.045E+38 -6.683 56600 / !!
-PLOG / 1.00E+02 4.409E+00 3.578 18340 / !!
-
-MEA2CYC5=A2CYC5-2ME 4.46E+36 -6.901 69900 !
-PLOG / 3.95E-02 1.36E+119 -30.880 116000 / !!
-PLOG / 1.00E+00 8.16E+115 -29.310 125000 / !!
-PLOG / 1.00E+00 2.66E+74 -18.400 83900 / !!800-1750K
-PLOG / 1.00E+01 1.32E+56 -12.343 82123 / !REFIT, 800-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=30% @800K
-!REFIT!PLOG / 1.00E+01 -3.11E+56 -12.840 72900 / !!
-!REFIT!PLOG / 1.00E+01 1.11E+46 -9.705 67900 / !!800-1800K
-PLOG / 1.00E+02 2.98E+75 -17.470 103000 / !!
-PLOG / 1.00E+02 4.46E+36 -6.901 69900 / !!500-2000K
-
-MEA2CYC5=RMEA2CYC5+H 6.05E+09 1.802 73910
-PLOG / 4.00E-02 1.44E+126 -33.400 133700 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit !!
-PLOG / 1.00E+00 4.24E+104 -26.560 127900 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit !!
-PLOG / 1.00E+01 1.16E+45 -9.378 91187 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=26%, MEAN=31%, MAX=171% @500K
-PLOG / 1.00E+02 1.54E+22 -2.872 77861 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit
-PLOG / 1.00E+02 1.06E+58 -13.314 106194 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=8%, MEAN=9%, MAX=35% @2000K
-!REFIT!PLOG / 1.00E+01 1.24E+12 1.099 74880 / !!
-!REFIT!PLOG / 1.00E+01 -2.83E+52 -9.779 115800 / !!500-1800K
-!REFIT!PLOG / 1.00E+02 6.05E+09 1.802 73910 / !!
-!REFIT!PLOG / 1.00E+02 -8.12E+33 -4.561 102800 / !!500-2000K
-
-MEA2CYC5=A2CYC5-2MER+H 1.28E+28 -4.318 92170
-PLOG / 4.00E-02 3.00E+144 -37.840 159200 / !!
-PLOG / 1.00E+00 3.72E+118 -29.780 153400 / !!
-PLOG / 1.00E+01 4.26E+24 -3.040 91481 /
-PLOG / 1.00E+01 8.10E+13 -11.093 93691 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=20%, MEAN=23%, MAX=102% @500K
-!REFIT!PLOG / 1.00E+01 5.65E-04 5.338 78740 / !!
-!REFIT!PLOG / 1.00E+01 -6.89E+13 0.867 99820 / !!
-PLOG / 1.00E+02 3.75E+65 -14.420 124200 / !!
-PLOG / 1.00E+02 1.28E+28 -4.318 92170 / !!
-
-A2CYC5-2ME=RMEA2CYC5+H 1.18E+90 -20.970 154100
-PLOG / 3.95E-02 3.94E+132 -34.470 151100 / !!
-PLOG / 1.00E+00 1.52E+126 -31.890 160800 / !!
-PLOG / 1.00E+01 4.42E+111 -27.320 160800 / !!
-PLOG / 1.00E+02 1.18E+90 -20.970 154100 / !!
-
-A2CYC5-2ME=A2CYC5-2MER+H 9.91E+31 -4.909 89840
-PLOG / 3.95E-02 3.38E+125 -32.050 144900 / !!
-PLOG / 3.95E-02 1.00E-60 0.000 0 / !!
-PLOG / 1.00E+00 8.86E+105 -25.820 141100 / !!
-PLOG / 1.00E+00 1.28E+47 -9.718 94190 / !!
-PLOG / 1.00E+01 9.64E+90 -21.190 137300 / !!
-PLOG / 1.00E+01 7.79E+38 -7.103 91620 / !!
-PLOG / 1.00E+02 1.95E+67 -14.320 124100 / !!
-PLOG / 1.00E+02 9.91E+31 -4.909 89840 / !!
-
-A2CYC5-2MER=>A3XC14H10+H 3.38E+28 -4.540 78560
-PLOG / 3.95E-02 6.49E+61 -13.800 95790 /
-PLOG / 3.95E-02 8.45E+52 -12.380 78580 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 7.7%, 20.2%
-PLOG / 1.00E+00 8.35E+97 -23.390 134400 /
-PLOG / 1.00E+00 6.81E+34 -6.250 76330 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 4.2%, 7.2%
-PLOG / 1.00E+01 4.16E+41 -7.790 86810 /
-PLOG / 1.00E+01 1.72E+34 -6.240 77790 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.6%, 11.4%
-PLOG / 1.00E+02 4.21E+46 -8.950 96470 /
-PLOG / 1.00E+02 3.38E+28 -4.540 78560 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.8%, 11.2%
-DUPLICATE
-
-A2CYC5-2MER=>A3XC14H10+H 3.33E+33 -5.060 97760
-!REFIT!PLOG / 3.95E-02 1.14E+02 3.720 63500 /
-!REFIT!PLOG / 3.95E-02 -2.83E+35 -5.280 97520 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.1%, 3.9%
-PLOG / 3.95E-02 3.62E+17 -1.359 67456 /
-PLOG / 3.95E-02 3.67E+61 -13.674 97633 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=8%, MEAN=8%, MAX=17% @1800K
-PLOG / 1.00E+00 7.31E+80 -18.600 120500 /
-PLOG / 1.00E+00 3.89E+28 -4.450 73850 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 6.4%, 10.2%
-PLOG / 1.00E+01 1.33E+67 -14.520 115000 /
-PLOG / 1.00E+01 5.05E+22 -2.620 71700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.9%, 9.7%
-PLOG / 1.00E+02 1.31E+28 -3.680 83290 /
-PLOG / 1.00E+02 2.65E+21 -2.300 70660 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.6%, 11.9%
-DUPLICATE
-
-RMEA2CYC5=>A3XC14H10+H 3.00E+12 0.000 50400 !
-PLOG / 3.95E-02 2.40E+43 -8.770 65980 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 21.2%, 41.4%
-PLOG / 1.00E+00 1.19E+32 -5.240 61940 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 22.8%, 54.4%
-PLOG / 1.00E+01 1.52E+24 -2.830 58750 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 19.8%, 56.7%
-PLOG / 1.00E+02 4.18E+18 -1.140 56390 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 15.5%, 50.7%
-DUPLICATE
-
-RMEA2CYC5=A3XC14H10+H 3.00E+12 0.000 50400 !
-PLOG / 3.95E-02 5.96E+96 -24.340 98890 /
-PLOG / 3.95E-02 5.56E+59 -14.280 69460 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.0%, 3.7%
-PLOG / 1.00E+00 3.41E+77 -18.390 92580 /
-PLOG / 1.00E+00 4.47E+56 -12.870 74200 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.5%, 6.0%
-PLOG / 1.00E+01 3.06E+74 -17.170 96450 /
-PLOG / 1.00E+01 1.68E+51 -11.130 76410 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 4.7%, 11.6%
-PLOG / 1.00E+02 3.55E+65 -14.220 100500 /
-PLOG / 1.00E+02 9.29E+38 -7.430 76460 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 11.2%, 34.5%
-DUPLICATE
-
-!! neglected formation of DIME-INDENE (from DIME-INDENE+H=CH3C9H7+CH3 and xylenes)
-RDIME-NAPH+C2H2=>ME-A2CYC5+H 2.81E-06 4.712 1417.0 !! MEBEL ET ET AL. !! LUMPED
-PLOG/3.947E-02 1.54E+31 -5.6 22640.0 /
-PLOG/3.947E-02 1.40E+08 0.91 1.01E+04/
-PLOG/1.000E+00 2.24E+36 -6.98E+00 2.73E+04/
-PLOG/1.000E+00 1.08E+55 -1.13E+01 7.27E+04/
-PLOG/1.000E+01 6.32E+194 -4.78E+01 2.46E+05/
-PLOG/1.000E+01 1.85E+42 -8.50E+00 3.49E+04/
-PLOG/1.000E+02 5.70E+44 -8.96E+00 4.35E+04/
-PLOG/1.000E+02 7.20E+175 -5.20E+01 7.64E+04/
-
-ME-A2CYC5+O2=>ME-RA2CYC5+HO2 2.000E+13 0.000 32100.0 !! DH298K=>32.1KCAL/MOL, A=>DEG*1E13
-ME-A2CYC5+H=>ME-RA2CYC5+H2 8.833E+07 1.847 3337.0 !! AS C5H6+H=>C5H5+H2 ROBINSON CNF 158 (2011) 666-686
-ME-A2CYC5+O=>ME-RA2CYC5+OH 1.750E+11 0.700 5884.0 !! AS C5H6+O=>C5H5+OH
-ME-A2CYC5+OH=>ME-RA2CYC5+H2O 0.770E+06 2.200 -437.2 !! AS C4H8-1+OH=>C4H81-3+H2O
-ME-A2CYC5+HO2=>ME-RA2CYC5+H2O2 3.910E-01 3.968 11701.5 !! AS C5H6+HO2=>C5H5+H2O2
-ME-A2CYC5+CH3=>ME-RA2CYC5+CH4 1.19E+03 2.902 5058.0 !! KUN 2013 CBSQB3-MODIFIED ARRH
-ME-A2CYC5+CH3O2=>ME-RA2CYC5+CH3O2H 1.955E-01 3.968 11701.5 !! A/2 AS IND+HO2=>ME-RA2CYC5+H2O2
-ME-A2CYC5+C2H3=>ME-RA2CYC5+C2H4 +1.2000000E-001 +4.0000000E+000 +0.0000000E+000 !\AUTHOR: KPS !\REF: C5H6+C2H3=>C5H5+C
-
-
-ME-RA2CYC5+H=>ME-A2CYC5 8.20E+13 -1.10E-02 4.60E+02 !! FROM DA SILVA AND BOZZELLI, JPCA, 113, 21,(2009),8971-8978
-ME-A2CYC5=>ME-RA2CYC5+H 9.03E+21 -2.03E+00 8.34E+04 !!FROM MOROZOV & MEBEL, GK PERSONAL COMMUNICATION
-PLOG / 3.95E-02 6.26E+95 -2.29E+01 1.36E+05 /!!
-PLOG / 3.95E-02 9.16E+40 -7.93E+00 9.05E+04 /!!
-PLOG / 1.00E+00 4.73E+86 -1.99E+01 1.37E+05 /!!
-PLOG / 1.00E+00 2.06E+35 -6.12E+00 8.88E+04 /!!
-PLOG / 1.00E+01 7.02E+67 -1.45E+01 1.26E+05 /!!
-PLOG / 1.00E+01 4.43E+27 -3.76E+00 8.58E+04 /!!
-PLOG / 1.00E+02 9.81E+41 -7.31E+00 1.06E+05 /!!
-PLOG / 1.00E+02 9.03E+21 -2.03E+00 8.34E+04 /!!
-
-ME-RA2CYC5+O=>HCO+A2CYC5 2.0E+13 0.00 0.00
-
-ME-RA2CYC5+CH3=>CH3+A3XC14H10+H 1.35E+45 -8.266 44134 !! C5H5+CH3=R2+H SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 1.20E+16 -0.576 10870 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 4.60E+31 -4.843 24755 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 4.34E+44 -8.330 38025 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 1.35E+45 -8.266 44134 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-MEA2CYC5+O2=RMEA2CYC5+HO2 1.22E+13 0.000 33074 !! RATES FROM C5H5CH3+X=C5H4CH3+XH !!
-MEA2CYC5+H=RMEA2CYC5+H2 5.41E+04 2.666 1400 !! RATES FROM C5H5CH3+X=C5H4CH3+XH !!
-MEA2CYC5+O=RMEA2CYC5+OH 1.44E+07 1.858 2188 !! RATES FROM C5H5CH3+X=C5H4CH3+XH !!
-MEA2CYC5+OH=RMEA2CYC5+H2O 6.70E+05 2.110 -1707 !! RATES FROM C5H5CH3+X=C5H4CH3+XH !!
-MEA2CYC5+HO2=RMEA2CYC5+H2O2 1.68E+00 3.777 5632 !! RATES FROM C5H5CH3+X=C5H4CH3+XH !!
-MEA2CYC5+CH3=RMEA2CYC5+CH4 8.73E-01 3.494 1504 !! RATES FROM C5H5CH3+X=C5H4CH3+XH !!
-
-A2CYC5R+HO2=>A2C2H2B+OH+CO 7.770E+17 -1.520 2379.0 !! !! 1 ATM RATE FROM A-C3H5+HO2
-A2CYC5R+OH=>A2C2H2A+H+CO 1.59E+08 1.680 15560 !! FROM C5H5+OH=C4H6+CO
-PLOG / 3.95E-02 1.08E+34 -6.07 15340 / !!A*2/5 2.69E+34 BTW. 500 AND 2500 K WITH MAE OF 9.4%, 23.80%
-PLOG / 1.00E+00 3.02E+27 -4.07 16610 / !!A*2/5 7.55E+27 BTW. 500 AND 2500 K WITH MAE OF 25.5%, 51.00%
-PLOG / 1.00E+01 4.64E+19 -1.75 16780 / !!A*2/5 1.16E+20 BTW. 500 AND 2500 K WITH MAE OF 31.2%, 75.70%
-PLOG / 1.00E+02 6.36E+07 1.68 15560 / !!A*2/5 1.59E+08 BTW. 500 AND 2500 K WITH MAE OF 35.2%, 101.30%
-A2CYC5R+O=A2C2H2A+CO 8.43E+14 -0.320 867 !! TABLE S2 P3=P2 GHILDINA COMBUST FLAME 183 (2017) 181-193
-PLOG / 3.95E-02 4.83E+13 0.000 -123 /
-PLOG / 3.95E-02 7.47E+22 -2.770 7204 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+00 4.90E+13 -0.000 -119 /
-PLOG / 1.00E+00 7.81E+22 -2.780 7222 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+01 6.74E+13 -0.030 0 /
-PLOG / 1.00E+01 2.85E+24 -3.240 8287 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+02 4.64E+13 0.000 -5 /
-PLOG / 1.00E+02 9.87E+21 -2.470 6710 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.3%, 0.5%
-
-A2R5-1+O2=A2-A+CO+CO 8.57E+20 -2.270 7190 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-A2R5-2+O2=A2-A+CO+CO 8.57E+20 -2.270 7190 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-A2R5X+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-N1-CS41+O2=A2-A+2CO 8.570e+20 -2.270 7189.29 !! AS P-A1CH3-+O2=P-OA1CH3-+O DA SILVA JPCA 111 (2007) 8663-8676
-PLOG / 1.00E-01 9.82E+17 -1.470 4530 /
-PLOG / 1.00E+00 8.57E+20 -2.270 7190 /
-PLOG / 1.00E+01 7.94E+30 -4.980 16450 /
-PLOG / 1.00E+02 1.48E+44 -8.550 30130 /
-
-A2R5-1+A-C3H4=C3H3+A2R5 3.40E+02 3.20E+00 4.34E+03 !! VEREECKEN ET AL._PCCP, 5 (2003), 2807-2817!!A
-A2R5-2+A-C3H4=C3H3+A2R5 3.40E+02 3.20E+00 4.34E+03 !! VEREECKEN ET AL._PCCP, 5 (2003), 2807-2817!!A
-A2R5X+A-C3H4=C3H3+A2R5 3.40E+02 3.20E+00 4.34E+03 !! VEREECKEN ET AL._PCCP, 5 (2003), 2807-2817!!A
-N1-CS41+A-C3H4=C3H3+A2R5 3.40E+02 3.20E+00 4.34E+03 !! VEREECKEN ET AL._PCCP, 5 (2003), 2807-2817!!A
-A2R5-1+P-C3H4=C3H3+A2R5 1.46E+02 3.17E+00 3.27E+03 !! VEREECKEN ET AL._PCCP, 4 (2002), 2019-2027
-A2R5-2+P-C3H4=C3H3+A2R5 1.46E+02 3.17E+00 3.27E+03 !! VEREECKEN ET AL._PCCP, 4 (2002), 2019-2027
-A2R5X+P-C3H4=C3H3+A2R5 1.46E+02 3.17E+00 3.27E+03 !! VEREECKEN ET AL._PCCP, 4 (2002), 2019-2027
-N1-CS41+P-C3H4=C3H3+A2R5 1.46E+02 3.17E+00 3.27E+03 !! VEREECKEN ET AL._PCCP, 4 (2002), 2019-2027
-
-A2R5-1+CH3=>A2R5-MER+H 2.33E+45 -7.933 4.66E+04!! FROM REVERSE RATE OF C6H5+CH3=A1CH2+H
-A2R5-2+CH3=>A2R5-MER+H 2.33E+45 -7.933 4.66E+04!! FROM REVERSE RATE OF C6H5+CH3=A1CH2+H
-A2R5X+CH3=>A2R5-MER+H 2.33E+45 -7.933 4.66E+04!! FROM REVERSE RATE OF C6H5+CH3=A1CH2+H
-N1-CS41+CH3=>A2R5-MER+H 2.33E+45 -7.933 4.66E+04!! FROM REVERSE RATE OF C6H5+CH3=A1CH2+H
-A2R5-ME=>A2R5-1+CH3 +1.9500000E+027 -3.1600000E+000 +1.0744700E+005 !! FROM C6H5+CH3=A1CH3
-A2R5-ME=>A2R5-2+CH3 +1.9500000E+027 -3.1600000E+000 +1.0744700E+005 !! FROM C6H5+CH3=A1CH3
-A2R5-ME=>A2R5X+CH3 +1.9500000E+027 -3.1600000E+000 +1.0744700E+005 !! FROM C6H5+CH3=A1CH3
-A2R5-ME=>N1-CS41+CH3 +1.9500000E+027 -3.1600000E+000 +1.0744700E+005 !! FROM C6H5+CH3=A1CH3
-
-A2R5-MER+H=>A2R5-1+CH3 +4.5000000E+058 -1.1900000E+001 +5.1860000E+004
-PLOG / +3.9500000E-002 +4.5000000E+058 -1.1900000E+001 +5.1860000E+004 /!!
-PLOG / +1.3200000E-001 +2.0300000E+064 -1.3370000E+001 +5.9520000E+004 /
-PLOG / +1.0000000E+000 +5.8300000E+067 -1.4150000E+001 +6.8330000E+004 /
-PLOG / +1.0000000E+001 +8.8500000E+068 -1.4230000E+001 +7.8410000E+004 /
-
-A2R5-MER+H=>A2R5-2+CH3 +4.5000000E+058 -1.1900000E+001 +5.1860000E+004
-PLOG / +3.9500000E-002 +4.5000000E+058 -1.1900000E+001 +5.1860000E+004 /!!
-PLOG / +1.3200000E-001 +2.0300000E+064 -1.3370000E+001 +5.9520000E+004 /
-PLOG / +1.0000000E+000 +5.8300000E+067 -1.4150000E+001 +6.8330000E+004 /
-PLOG / +1.0000000E+001 +8.8500000E+068 -1.4230000E+001 +7.8410000E+004 /
-
-A2R5-MER+H=>A2R5X+CH3 +4.5000000E+058 -1.1900000E+001 +5.1860000E+004
-PLOG / +3.9500000E-002 +4.5000000E+058 -1.1900000E+001 +5.1860000E+004 /!!
-PLOG / +1.3200000E-001 +2.0300000E+064 -1.3370000E+001 +5.9520000E+004 /
-PLOG / +1.0000000E+000 +5.8300000E+067 -1.4150000E+001 +6.8330000E+004 /
-PLOG / +1.0000000E+001 +8.8500000E+068 -1.4230000E+001 +7.8410000E+004 /
-A2R5-MER+H=>N1-CS41+CH3 +4.5000000E+058 -1.1900000E+001 +5.1860000E+004
-PLOG / +3.9500000E-002 +4.5000000E+058 -1.1900000E+001 +5.1860000E+004 /!!
-PLOG / +1.3200000E-001 +2.0300000E+064 -1.3370000E+001 +5.9520000E+004 /
-PLOG / +1.0000000E+000 +5.8300000E+067 -1.4150000E+001 +6.8330000E+004 /
-PLOG / +1.0000000E+001 +8.8500000E+068 -1.4230000E+001 +7.8410000E+004 /
-
-A2R5-1+CH3=>A2R5-ME 1.4E+13 0.00 0.00 !! C6H5+CH3=A1CH3
-A2R5-2+CH3=>A2R5-ME 1.4E+13 0.00 0.00 !! C6H5+CH3=A1CH3
-A2R5X+CH3=>A2R5-ME 1.4E+13 0.00 0.00 !! C6H5+CH3=A1CH3
-N1-CS41+CH3=>A2R5-ME 1.4E+13 0.00 0.00 !! C6H5+CH3=A1CH3
-
-A2C2HB-+CH3=>A2C2HR-CH2J+H 2.33E+45 -7.933 4.66E+04!! FROM REVERSE RATE OF C6H5+CH3=A1CH2+H
-A2C2HA-+CH3=>A2C2HL-CH2J+H 2.33E+45 -7.933 4.66E+04!! FROM REVERSE RATE OF C6H5+CH3=A1CH2+H
-
-A2C2HB-+CH3=>ME-A2C2HR 1.4E+13 0.00 0.00 !! FROM C6H5+CH3=A1CH3 !!
-A2C2HA-+CH3=>ME-A2C2HL 1.4E+13 0.00 0.00 !! FROM C6H5+CH3=A1CH3 !!
-
-ME-A2C2HR=>A2C2HB-+CH3 +1.9500000E+027 -3.1600000E+000 +1.0744700E+005 !! FROM C6H5+CH3=A1CH3
-ME-A2C2HL=>A2C2HA-+CH3 +1.9500000E+027 -3.1600000E+000 +1.0744700E+005 !! FROM C6H5+CH3=A1CH3
-
-ME-A2C2HR+H=A2C2HA+CH3 3.78E+06 2.17E+00 4.16E+03 !! A*3 +9.490000E+005 +2.0000000E+000 +9.4400000E+002
-ME-A2C2HL+H=A2C2HB+CH3 3.78E+06 2.17E+00 4.16E+03 !! A*3 +9.490000E+005 +2.0000000E+000 +9.4400000E+002
-
-ME-A2C2HR+O2=A2C2HR-CH2J+HO2 4.3600000E+007 +2.5000000E+000 +4.6045000E+004 !! A*2 OEHSCHLAGER C&F (2006)195
-ME-A2C2HR+H=A2C2HR-CH2J+H2 8.32E+13 0.00E+00 9.48E+03 !
-ME-A2C2HR+O=A2C2HR-CH2J+OH 7.54E+04 2.57 3.15E+03 !! LI ET AL.,J. PHYS. CHEM. A 2016, 120, 3424 3432
-ME-A2C2HR+OH=A2C2HR-CH2J+H2O 1.77E+05 2.39 -602 !!
-ME-A2C2HR+HO2=A2C2HR-CH2J+H2O2 1.051E+013 0.0 1.89E+04 !! ALTARAWNEH ET AL_ JOU. COMP. CHEM. VOL 32, DOI 1
-ME-A2C2HR+CH3=A2C2HR-CH2J+CH4 2.58E+00 3.80E+00 7.40E+03 !!! A/1.5, LI ET AL.,J. PHYS. CHEM. A 2016, 120, 3424 3432
-
-ME-A2C2HL+O2=A2C2HL-CH2J+HO2 +4.3600000E+007 +2.5000000E+000 +4.6045000E+004 !! A*2 OEHSCHLAGER C&F (2006)195-208
-ME-A2C2HL+H=A2C2HL-CH2J+H2 8.32E+13 0.00E+00 9.48E+03 !
-ME-A2C2HL+O=A2C2HL-CH2J+OH 7.54E+04 2.57 3.15E+03 !! LI ET AL.,J. PHYS. CHEM. A 2016, 120, 3424 3432
-ME-A2C2HL+OH=A2C2HL-CH2J+H2O 1.77E+05 2.39 -602 !!
-ME-A2C2HL+HO2=A2C2HL-CH2J+H2O2 1.051E+013 0.0 1.89E+04 !! ALTARAWNEH ET AL_ JOU. COMP. CHEM. VOL 32, DOI 10.1002/JCC.21756!!
-ME-A2C2HL+CH3=A2C2HL-CH2J+CH4 2.58E+00 3.80E+00 7.40E+03 !! A/1.5,LI ET AL.,J. PHYS. CHEM. A 2016, 120, 3424 3432
-
-A2C2HR-CH2J+O=>A2C2HA+HCO 7.00E+12 0.329 686 !! FROM A1CH2+O=C6H6+HCO !! KUKKADAPU@LLNL.GOV
-A2C2HL-CH2J+O=>A2C2HB+HCO 7.00E+12 0.329 686 !! FROM A1CH2+O=C6H6+HCO !! KUKKADAPU@LLNL.GOV
-
-A2CYC5-C2H+H=C2HA2CYC5R+H2 8.833E+07 1.847 3337.0 !! ROBINSON CNF 158 (2011) 666-686
-A2CYC5-C2H+O=C2HA2CYC5R+OH 1.750E+11 0.700 5884.0 !! AS C4H8X1+O=C4H71X3+OH FROM LI COMBUST FLAME 181 (2017) 198-213
-A2CYC5-C2H+OH=C2HA2CYC5R+H2O 2.020E+06 2.200 -437.2 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-A2CYC5-C2H+HO2=C2HA2CYC5R+H2O2 3.910E-01 3.968 11701.5 !! AS C4H8X1+HO2=C4H71X3+H2O2 FROM ZADOR JPCA 115 (2011) 10218-10225
-A2CYC5-C2H+HCO=C2HA2CYC5R+CH2O 7.200E+06 1.900 17010.0 !! MEHL PROCI 33 (2011) 193-200 FROM ? ESTIMATE BY ZHONG JPCA 102 (1998) 3537-3555 ?
-A2CYC5-C2H+CH3=C2HA2CYC5R+CH4 1.19E+03 2.902 5058.0 !KUN 2013 CBSQB3-MODIFIED ARRH
-A2CYC5-C2H+C2H3=C2HA2CYC5R+C2H4 2.05E+03 2.77 590 !! A/2 !! 1.200E-01 4.000 0.0
-C2HA2CYC5R+H=>A2CYC5-C2H 8.20E+13 -1.10E-02 4.60E+02 !! updated in LLNL of HANSEN, but kept for now
-A2CYC5-C2H=>C2HA2CYC5R+H 9.03E+21 -2.03E+00 8.34E+04!!FROM MOROZOV & MEBEL, GK PERSONAL COMMUNICATION
-PLOG / 3.95E-02 6.26E+95 -2.29E+01 1.36E+05 /!!
-PLOG / 3.95E-02 9.16E+40 -7.93E+00 9.05E+04 /!!
-PLOG / 1.00E+00 4.73E+86 -1.99E+01 1.37E+05 /!!
-PLOG / 1.00E+00 2.06E+35 -6.12E+00 8.88E+04 /!!
-PLOG / 1.00E+01 7.02E+67 -1.45E+01 1.26E+05 /!!
-PLOG / 1.00E+01 4.43E+27 -3.76E+00 8.58E+04 /!!
-PLOG / 1.00E+02 9.81E+41 -7.31E+00 1.06E+05 /!!
-PLOG / 1.00E+02 9.03E+21 -2.03E+00 8.34E+04 /!!
-
-!!
-!! analogies to A1-+C3H4 and A1-+C3H3 do not apply for N1-CS41
-!!
-
-A2R5-1+P-C3H4=A2R5CHCCH3-1 9.16E+20 -2.40 9287.0 !! A2R5-1+P-C3H4=C9H9 (W1)
-PLOG/3.947E-02 0.82E+96 -25.46 39640.0/
-PLOG/3.947E-02 2.54E+67 -17.61 20960.0/
-PLOG/1.000E+00 1.32E+91 -23.21 45020.0/
-PLOG/1.000E+00 0.99E+54 -12.98 18690.0/
-PLOG/1.000E+01 0.73E+81 -19.74 44800.0/
-PLOG/1.000E+01 3.16E+38 -8 14010.0/
-PLOG/1.000E+02 1.83E+66 -15.15 41190.0/
-PLOG/1.000E+02 4.52E+26 -4.23 10160.0/
-
-A2R5CCCH3-1+H=A2R5CHCCH3-1 1.65E+22 -2.57 9984.0!!1-PHENYLPROPYNE+H=C9H9 (W1)
-PLOG/3.947E-02 3.75E+92 -24.10 40150.0/
-PLOG/3.947E-02 6.39E+61 -15.62 20010.0/ ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.3%
-PLOG/1.000E+00 3.03E+90 -22.77 46360.0/
-PLOG/1.000E+00 7.44E+50 -11.80 18420.0/ ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.1%
-PLOG/1.000E+01 4.27E+74 -17.77 41800.0/
-PLOG/1.000E+01 4.79E+42 -9.17 15950.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.1%, 3.2%
-PLOG/1.000E+02 1.32E+66 -15.00 41520.0/
-PLOG/1.000E+02 6.17E+27 -4.44 11100.0/ ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.2%, 4.1%
-
-A2R5CHCCH2-1+H=A2R5CHCCH3-1 1.93E+22 -2.54 8197.0 !! 1-PHENYLALLENE+H=C9H9 (W1)
-PLOG/3.947E-02 4.70E+94 -24.74 38820.0/
-PLOG/3.947E-02 3.68E+63 -16.16 18520.0/ ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.4%
-PLOG/1.000E+00 6.19E+92 -23.44 45390.0/
-PLOG/1.000E+00 1.73E+52 -12.20 16950.0/ ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.3%
-PLOG/1.000E+01 1.64E+82 -19.93 44570.0/
-PLOG/1.000E+01 3.35E+38 -7.81 12730.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.2%, 3.7%
-PLOG/1.000E+02 1.08E+68 -15.50 40820.0/
-PLOG/1.000E+02 7.51E+27 -4.43 9239.0/ ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.4%, 4.4%
-
-
-A2R5-1+P-C3H4=A2R5CCCH3-1+H 1.00E+00 0.00 0.00
-PLOG/3.947E-02 1.11E+38 -7.15 22960.0/
-PLOG/3.947E-02 1.23E+35 -5.72 36950.0/
-PLOG/1.000E+00 0.82E+72 -16.72 48560.0/
-PLOG/1.000E+00 2.40E+21 -2.12 18960.0/
-PLOG/1.000E+01 0.62E+42 -7.71 35890.0/
-PLOG/1.000E+01 3.22E+127 -36.2 53610.0/
-PLOG/1.000E+02 0.72E+44 -8.09 43440.0/
-PLOG/1.000E+02 3.32E+35 -7.1 25120.0/
-
-A2R5-1+P-C3H4=A2R5-1C2H+CH3 1.00E+00 0.00 0.00
-PLOG/3.947E-02 0.500E+45 -9.2 25970.0/
-PLOG/3.947E-02 3.30E+24 -2.85 25950.0/
-PLOG/1.000E+00 0.66E+38 -6.83 28280.0/
-PLOG/1.000E+00 3.44E+92 -20.53 118800.0/
-PLOG/1.000E+01 0.85E+36 -6.07 32100.0/
-PLOG/1.000E+01 3.06E+167 -49.31 65090.0/
-PLOG/1.000E+02 0.57E+52 -10.35 48980.0/
-PLOG/1.000E+02 2.78E+09 1.3 18040.0/
-
-A2R5-1+P-C3H4=>CYC5A2R5+H 1.00E+00 0.00 0.00
-PLOG/3.947E-02 1.44E+79 -19.5 52250.0/
-PLOG/3.947E-02 0.66E+34 -6.3 26200.0/
-PLOG/1.000E+00 1.13E+42 -8.33 41100.0/
-PLOG/1.000E+00 1.91E+115 -33.58 52640.0/
-PLOG/1.000E+01 3.40E+44 -8.84 52450.0/
-PLOG/1.000E+01 3.92E+48 -11.92 39280.0/
-PLOG/1.000E+02 0.71E-03 4.01 25520.0/
-PLOG/1.000E+02 2.48E+41 -7.86 61110.0/
-
-A2R5-1+P-C3H4=>A2R5CHCCH2-1+H 1.00E+00 0.00 0.00
-PLOG/3.947E-02 3.62E+35 -6.47 22610.0/
-PLOG/3.947E-02 0.57E+30 -4.25 33130.0/
-PLOG/1.000E+00 0.62E+73 -17.03 50020.0/
-PLOG/1.000E+00 2.46E+19 -1.54 19050.0/
-PLOG/1.000E+01 1.96E+38 -6.72 34910.0/
-PLOG/1.000E+01 2.78E+142 -41.04 59060.0/
-PLOG/1.000E+02 3.06E+41 -7.42 43220.0/
-PLOG/1.000E+02 1.21E+33 -6.41 24950.0/
-
-A2R5-1+A-C3H4=A2R5IC3H4-1R 2.78E+27 -4.990 9962 !! WELL 6
-PLOG / 3.95E-02 1.02E+102 -26.000 56380 /
-PLOG / 3.95E-02 4.86E+51 -12.100 19710 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.3%, 6.7%
-PLOG / 1.00E+00 1.07E+17 -1.435 6240 /
-PLOG / 1.00E+00 3.40E+59 -13.333 35444 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=14% @500K
-PLOG / 1.00E+01 2.44E+13 -0.276 5121 /
-PLOG / 1.00E+01 7.72E+47 -9.787 31202 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=7%, MEAN=7%, MAX=30% @2000K
-!REFIT!PLOG / 1.00E+00 1.96E-01 4.320 1317 /
-!REFIT!PLOG / 1.00E+00 -6.50E+25 -2.830 28270 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 0.9%, 1.6%
-!REFIT!PLOG / 1.00E+01 3.44E-03 4.830 493 /
-!REFIT!PLOG / 1.00E+01 -2.90E+14 0.380 21230 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.0%, 3.6%
-PLOG / 1.00E+02 5.20E+63 -13.790 51520 /
-PLOG / 1.00E+02 2.46E+20 -2.210 9425 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.6%, 12.4%
-
-A2R5-1+A-C3H4=A2R5CH2CCH2-1 1.23E+20 -2.210 9425 !! WELL 11
-PLOG / 3.95E-02 5.40E+55 -14.530 15760 /
-!PLOG/3.947E-02 0.00E+00 0 0.0/
-PLOG / 1.00E+00 1.30E+54 -13.110 20520 /
-PLOG / 1.00E+00 4.94E+38 -10.620 1329 /
-PLOG / 1.00E+01 3.62E+91 -23.600 47000 /
-PLOG / 1.00E+01 1.67E+25 -4.190 9106 /
-PLOG / 1.00E+02 6.20E+46 -9.950 27540 /
-PLOG / 1.00E+02 5.60E+27 -4.990 9962 /
-
-A2R5CHCCH2-1+H=A2R5CH2CCH2-1 1.53E+34 -5.830 27070 !! DD
-PLOG / 3.95E-02 5.79E+72 -19.230 23700 /
-!!PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.8%, 1.6%
-PLOG / 1.00E+00 1.49E+80 -20.370 35670 /
-PLOG / 1.00E+00 7.42E+53 -13.120 17940 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.1%, 0.4%
-PLOG / 1.00E+01 2.14E+72 -17.440 37820 /
-PLOG / 1.00E+01 2.86E+42 -9.270 15520 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+02 5.68E+63 -14.500 38610 /
-PLOG / 1.00E+02 2.79E+30 -5.390 12020 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.9%, 3.6%
-
-A2R5CH2CCH-1+H=A2R5CH2CCH2-1 1.73E+36 -6.210 24770 !!DD
-PLOG / 3.95E-02 1.63E+76 -20.140 22130 /
-!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+00 3.47E+73 -18.250 28320 /
-PLOG / 1.00E+00 2.50E+51 -12.450 12660 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.8%, 1.4%
-PLOG / 1.00E+01 8.36E+74 -17.980 36160 /
-PLOG / 1.00E+01 2.71E+46 -10.220 14700 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+02 1.39E+66 -14.960 36990 /
-PLOG / 1.00E+02 3.80E+33 -6.060 10970 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.8%, 3.4%
-
-A2R5C3H4-1=A2R5IC3H4-1R 2.43E+31 -5.610 76640
-!REFIT!PLOG / 3.95E-02 -8.92E+112 -30.410 104300 /
-!REFIT!PLOG / 3.95E-02 1.09E+89 -23.190 93200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.2%, 2.4%
-PLOG / 3.95E-02 7.51E+101 -29.211 81228 /
-PLOG / 3.95E-02 8.83E+102 -26.953 107418 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=0%, MEAN=0%, MAX=1% @800K
-PLOG / 1.00E+00 2.32E+113 -28.950 129800 /
-PLOG / 1.00E+00 1.55E+87 -22.180 102100 / ! FIT BTW. 800 AND 1800 K WITH MAE OF 1.7%, 4.7%
-PLOG / 1.00E+01 3.05E-71 23.180 5177 /
-!! PLOG/1.000E+01 2.41E-73 22.38 -8530.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 288.9%, 1472.3%
-!!BAD EA PLOG/1.000E+02 1.72E-137 36.32 -78690.0/
-PLOG / 1.00E+02 2.43E+31 -5.610 76640 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 59.1%, 303.4%
-
-!!1-PHENYLALLYL (W8+W9) A2R5-1+PROPYNE (R1) 3.78E+19 -1.68 81690.0
-A2R5C3H4-1=A2R5-1+A-C3H4 2.43E+31 -5.610 76640
-!! BAD EA PLOG/3.947E-02 6.79E-290 84.89 -129500.0/
-PLOG / 3.95E-02 1.56E+86 -21.610 108200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 1.0%
-PLOG / 1.00E+00 5.50E+81 -19.840 112700 /
-PLOG / 1.00E+00 1.07E+85 -20.240 126100 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.5%
-PLOG / 1.00E+01 1.72E+23 -2.880 79750 /
-PLOG / 1.00E+01 6.49E+20 -3.730 66200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 59.1%, 213.8%
-PLOG / 1.00E+02 5.29E+12 -9.920 13750 /
-PLOG / 1.00E+02 4.55E+37 -6.740 94650 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 33.9%, 167.7%
-
-A2R5C3H4-1=A2R5-MER+C2H2 7.69E+23 -3.360 73920 !!
-!REFIT!PLOG / 3.95E-02 -2.82E+85 -21.860 97460 /
-!REFIT!PLOG / 3.95E-02 2.18E+68 -16.680 89740 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.1%, 2.1%
-!REFIT!PLOG / 1.00E+00 -8.76E+53 -12.180 84110 /
-!REFIT!PLOG / 1.00E+00 5.55E+43 -9.100 79380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 3.5%, 7.1%
-!REFIT!PLOG / 1.00E+01 -1.03E+28 -4.710 68590 /
-!REFIT!PLOG / 1.00E+01 3.75E+19 -2.140 64910 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.1%, 73.4%
-PLOG / 3.95E-02 5.00E+47 -14.818 85031 /
-PLOG / 3.95E-02 3.71E+72 -17.647 98840 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=13% @820K
-PLOG / 1.00E+00 4.91E+49 -10.626 89225 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=17% @800K
-PLOG / 1.00E+01 9.02E-11 -0.897 78213 /
-PLOG / 1.00E+01 4.85E+25 -3.724 74722 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=133%, MAX=6028% @500K
-PLOG / 1.00E+02 1.65E+24 -3.170 78210 /
-PLOG / 1.00E+02 7.69E+23 -3.360 73920 / ! FIT BTW. 700 AND 2500 K WITH MAE OF 27.7%, 96.9%
-
-A2R5C3H4-1=A2R5CCCH3-1+H 2.46E+34 -5.980 87200 !!
-!! BAD EA PLOG/3.947E-02 1.01E+38 -19.88 -48060.0/
-PLOG / 3.95E-02 1.30E+77 -19.120 98310 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.8%, 1.9%
-PLOG / 1.00E+00 2.40E+80 -19.720 105700 /
-PLOG / 1.00E+00 1.24E+79 -18.720 116700 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.3%
-!! BAD EA PLOG / 1.00E+01 4.75E+33 -5.930 82770 /
-!! BAD EA PLOG/1.000E+01 1.70E+13 -9.60 -4167.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 28.1%, 78.5%
-PLOG / 1.00E+02 1.13E+07 -9.030 1222 /
-PLOG / 1.00E+02 2.46E+34 -5.980 87200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 27.0%, 135.1%
-
-A2R5C3H4-1=A2R5CHCCH2-1+H 2.14E+37 -6.450 82110 !!
-PLOG / 3.95E-02 1.04E+65 -15.220 86670 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 2.6%, 4.8%
-PLOG / 1.00E+00 4.18E+37 -6.940 74380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 6.5%, 11.9%
-PLOG / 1.00E+01 2.48E+13 -0.090 57210 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 37.1%, 107.3%
-PLOG / 1.00E+02 1.18E+15 -0.480 59370 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.0%, 66.3%
-
-A2R5C3H4-1=A2R5CH2CCH-1+H 2.07E+33 -5.460 92600
-!REFIT!PLOG / 3.95E-02 -1.22E+91 -24.160 147000 /
-!REFIT!PLOG / 3.95E-02 1.66E+76 -18.590 103900 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 5.1%, 8.9%
-!REFIT!PLOG / 1.00E+00 -2.72E+62 -14.420 94520 /
-!REFIT!PLOG / 1.00E+00 8.20E+50 -10.940 89190 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 4.3%, 7.8%
-PLOG / 3.95E-02 2.54E+64 -15.217 96246 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=17% @800K
-PLOG / 1.00E+00 8.37E+57 -12.758 99701 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=16% @800K
-PLOG / 1.00E+01 1.84E+17 -3.130 58000 /
-PLOG / 1.00E+01 9.76E+54 -11.660 102700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.1%, 5.1%
-PLOG / 1.00E+02 2.07E+33 -5.460 92600 /
-PLOG / 1.00E+02 1.52E+33 -5.600 88570 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 31.5%, 139.0%
-
-A2R5C3H4-1=A2R5-1C2H+CH3 2.25E+24 -3.070 77780
-PLOG / 3.95E-02 1.45E+65 -18.700 60330 /
-PLOG / 3.95E-02 7.58E+73 -18.060 94590 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 8.95E+55 -12.360 91840 /
-PLOG / 1.00E+00 1.78E+58 -13.210 92120 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.6%, 3.7%
-PLOG / 1.00E+01 2.06E+25 -3.520 74030 /
-PLOG / 1.00E+01 4.56E+23 -4.020 65740 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 44.1%, 182.6%
-PLOG / 1.00E+02 5.52E+36 -6.530 86670 /
-PLOG / 1.00E+02 1.29E+07 -7.740 8591 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.6%, 127.8%
-
-A2R5CHCCH2-1+H=A2R5IC3H4-1R 2.79E+30 -5.390 12020 !! PHENYLALLENE+H=C9H9
-PLOG / 3.95E-02 2.70E+103 -26.450 54870 /
-PLOG / 3.95E-02 1.41E+72 -18.020 30540 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.0%, 5.8%
-PLOG / 1.00E+00 1.56E+85 -20.680 51620 /
-PLOG / 1.00E+00 1.51E+55 -12.700 27360 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 7.3%
-PLOG / 1.00E+01 1.79E+77 -18.070 53070 /
-PLOG / 1.00E+01 7.85E+41 -8.680 24040 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.8%, 11.9%
-PLOG / 1.00E+02 2.03E+50 -10.310 39328 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=8%, MEAN=105%, MAX=3802% @500K
-!REFIT!PLOG / 1.00E+02 -2.32E+64 -14.790 40020 /
-!REFIT!PLOG / 1.00E+02 2.65E+46 -9.360 31890 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.9%, 57.7%
-
-A2R5CH2CCH-1+H=A2R5IC3H4-1R 2.52E+28 -4.260 10400 !! 3-PHENYLPROPYNE+H=C9H9 (W6)
-PLOG / 3.95E-02 3.45E+110 -28.300 58570 /
-PLOG / 3.95E-02 1.44E+64 -15.500 24120 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.6%, 5.6%
-!REFIT!PLOG / 1.00E+00 7.35E+24 -2.880 14760 /
-!REFIT!PLOG / 1.00E+00 -1.13E+44 -8.050 34330 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.7%, 8.4%
-PLOG / 1.00E+00 2.13E+45 -9.480 20719 /
-PLOG / 1.00E+00 3.27E+85 -20.715 48549 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=13% @1790K
-PLOG / 1.00E+01 1.33E+76 -17.700 48690 /
-PLOG / 1.00E+01 4.49E+43 -9.080 21710 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.4%, 12.6%
-PLOG / 1.00E+02 3.51E+59 -12.800 43270 /
-PLOG / 1.00E+02 1.15E+52 -12.000 24920 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 11.6%, 47.8%
-
-A2R5-1C2H+CH3=A2R5IC3H4-1R 8.15E+39 -7.240 44240
-PLOG / 3.95E-02 1.03E+97 -24.510 62050 /
-PLOG / 3.95E-02 6.22E+63 -15.450 36140 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.7%, 5.6%
-PLOG / 1.00E+00 4.74E+44 -9.174 34505 /
-PLOG / 1.00E+00 2.48E+73 -17.255 55144 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=6% @1800K
-!REFIT!PLOG / 1.00E+00 8.88E+26 -3.560 28590 /
-!REFIT!PLOG / 1.00E+00 -2.03E+44 -8.240 46480 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 14.3%
-PLOG / 1.00E+01 1.17E+63 -14.050 52400 /
-!!! PLOG/1.000E+01 9.40E+32 -13.59 -15930.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.9%, 14.2%
-PLOG / 1.00E+02 2.14E+52 -10.702 53427 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=7%, MEAN=49%, MAX=1649% @500K
-!REFIT!PLOG / 1.00E+02 -5.06E+69 -16.210 56120 /
-!REFIT!PLOG / 1.00E+02 2.54E+48 -9.720 46870 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 16.7%, 46.6%
-
-!!!! END OF W6 ADDUCT PATHWAYS
-
-A2R5CH2CCH-1+H=A2R5-1C2H+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 4.13E+67 -15.220 45740 /
-PLOG / 3.95E-02 1.65E+191 -55.530 77640 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.4%, 15.7%
-PLOG / 1.00E+00 5.80E+84 -19.720 68460 /
-PLOG / 1.00E+00 2.03E+50 -10.370 40550 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.8%, 8.3%
-PLOG / 1.00E+01 2.73E+73 -16.320 68430 /
-PLOG / 1.00E+01 4.60E+48 -9.980 46080 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.2%, 9.6%
-PLOG / 1.00E+02 3.75E+30 -4.790 45110 /
-PLOG / 1.00E+02 1.27E+74 -16.260 81020 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 7.1%, 16.4%
-
-A2R5-1C2H+CH3=>CYC5A2R5+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 5.45E+44 -8.940 43600 /
-PLOG / 3.95E-02 4.52E+190 -56.260 84840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.9%, 15.4%
-PLOG / 1.00E+00 4.37E+40 -7.540 50240 /
-PLOG / 1.00E+00 8.28E+73 -19.500 51580 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.2%, 11.2%
-PLOG / 1.00E+01 1.34E+40 -7.250 58570 /
-PLOG / 1.00E+01 4.67E+57 -14.320 51840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.5%, 6.3%
-PLOG / 1.00E+02 1.83E+153 -43.730 97260 /
-PLOG / 1.00E+02 1.43E+32 -4.970 62340 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 6.6%, 22.3%
-
-A2R5C3H4-1=>CYC5A2R5+H 7.00E+12 0.000 31300 !!
-!!PLOG / 3.95E-02 4.53E+43 -9.550 51270 /
-!!PLOG / 3.95E-02 4.21E+02 -10.870 -108500 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 0.9%
-!!PLOG / 1.00E+00 3.75E+140 -35.040 167400 /
-!!PLOG / 1.00E+00 2.39E+45 -9.800 56170 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.5%, 5.3%
-!!PLOG / 1.00E+01 2.36E+29 -5.110 49770 /
-!!PLOG / 1.00E+01 1.70E+32 -6.070 49990 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.5%, 81.6%
-!!PLOG / 1.00E+02 2.47E+30 -5.210 54090 /
-!!PLOG / 1.00E+02 2.53E+10 -8.510 -11670 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.3%, 72.7%
-
-!!PLOG/3.947E-02 4.53E+43 -9.55 51270.0/
-!!PLOG/3.947E-02 4.21E+02 -10.87 -108500.0/ ! fit btw. 800 and 1650 K with MAE of 0.3%, 0.9%
-PLOG/3.947E-02 1.27E+42 -9.11 50180.0/ ! fit btw. 800 and 1650 K with MAE of 0.8%, 2.4%
-!!PLOG/1.000E+00 3.75E+140 -35.04 167400.0/
-!!PLOG/1.000E+00 2.39E+45 -9.80 56170.0/ ! fit btw. 800 and 2000 K with MAE of 1.5%, 5.3%
-PLOG/1.000E+00 2.83E+37 -7.50 51480.0/ ! fit btw. 800 and 2000 K with MAE of 3.0%, 8.2%
-PLOG/1.000E+01 2.36E+29 -5.11 49770.0/
-PLOG/1.000E+01 1.70E+32 -6.07 49990.0/ ! fit btw. 500 and 2500 K with MAE of 20.5%, 81.6%
-!!PLOG/1.000E+02 2.47E+30 -5.21 54090.0/
-!!PLOG/1.000E+02 2.53E+10 -8.51 -11670.0/ ! fit btw. 500 and 2500 K with MAE of 17.3%, 72.7%
-PLOG/1.000E+02 1.07E+28 -4.55 52400.0/ ! avoid large negative activation energy, fit btw. 500 and 2500 K with MAE of 21.1%, 72.4%
-
-A2R5X+P-C3H4=A2R5CHCCH3-3 9.16E+20 -2.400 9287 !! A2R5X+P-C3H4=C9H9 (W1)
-PLOG / 3.95E-02 8.20E+95 -25.460 39640 /
-PLOG / 3.95E-02 2.54E+67 -17.610 20960 /
-PLOG / 1.00E+00 1.32E+91 -23.210 45020 /
-PLOG / 1.00E+00 9.90E+53 -12.980 18690 /
-PLOG / 1.00E+01 7.30E+80 -19.740 44800 /
-PLOG / 1.00E+01 3.16E+38 -8.000 14010 /
-PLOG / 1.00E+02 1.83E+66 -15.150 41190 /
-PLOG / 1.00E+02 4.52E+26 -4.230 10160 /
-
-A2R5CCCH3-1+H=A2R5CHCCH3-3 1.65E+22 -2.570 9984 !!1-PHENYLPROPYNE+H=C9H9 (W1)
-PLOG / 3.95E-02 3.75E+92 -24.100 40150 /
-PLOG / 3.95E-02 6.39E+61 -15.620 20010 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+00 3.03E+90 -22.770 46360 /
-PLOG / 1.00E+00 7.44E+50 -11.800 18420 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.1%
-PLOG / 1.00E+01 4.27E+74 -17.770 41800 /
-PLOG / 1.00E+01 4.79E+42 -9.170 15950 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.1%, 3.2%
-PLOG / 1.00E+02 1.32E+66 -15.000 41520 /
-PLOG / 1.00E+02 6.17E+27 -4.440 11100 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.2%, 4.1%
-
-A2R5CHCCH2-3+H=A2R5CHCCH3-3 1.93E+22 -2.540 8197 !! 1-PHENYLALLENE+H=C9H9 (W1)
-PLOG / 3.95E-02 4.70E+94 -24.740 38820 /
-PLOG / 3.95E-02 3.68E+63 -16.160 18520 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.4%
-PLOG / 1.00E+00 6.19E+92 -23.440 45390 /
-PLOG / 1.00E+00 1.73E+52 -12.200 16950 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.3%
-PLOG / 1.00E+01 1.64E+82 -19.930 44570 /
-PLOG / 1.00E+01 3.35E+38 -7.810 12730 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.2%, 3.7%
-PLOG / 1.00E+02 1.08E+68 -15.500 40820 /
-PLOG / 1.00E+02 7.51E+27 -4.430 9239 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.4%, 4.4%
-
-A2R5X+P-C3H4=A2R5CCCH3-3+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 1.11E+38 -7.150 22960 /
-PLOG / 3.95E-02 1.23E+35 -5.720 36950 /
-PLOG / 1.00E+00 8.20E+71 -16.720 48560 /
-PLOG / 1.00E+00 2.40E+21 -2.120 18960 /
-PLOG / 1.00E+01 6.20E+41 -7.710 35890 /
-PLOG / 1.00E+01 3.22E+127 -36.200 53610 /
-PLOG / 1.00E+02 7.20E+43 -8.090 43440 /
-PLOG / 1.00E+02 3.32E+35 -7.100 25120 /
-
-A2R5X+P-C3H4=A2DIR5+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 5.00E+44 -9.200 25970 /
-PLOG / 3.95E-02 3.30E+24 -2.850 25950 /
-PLOG / 1.00E+00 6.60E+37 -6.830 28280 /
-PLOG / 1.00E+00 3.44E+92 -20.530 118800 /
-PLOG / 1.00E+01 8.50E+35 -6.070 32100 /
-PLOG / 1.00E+01 3.06E+167 -49.310 65090 /
-PLOG / 1.00E+02 5.70E+51 -10.350 48980 /
-PLOG / 1.00E+02 2.78E+09 1.300 18040 /
-
-A2R5X+P-C3H4=>CYC5A2R5+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 1.44E+79 -19.500 52250 /
-PLOG / 3.95E-02 6.60E+33 -6.300 26200 /
-PLOG / 1.00E+00 1.13E+42 -8.330 41100 /
-PLOG / 1.00E+00 1.91E+115 -33.580 52640 /
-PLOG / 1.00E+01 3.40E+44 -8.840 52450 /
-PLOG / 1.00E+01 3.92E+48 -11.920 39280 /
-PLOG / 1.00E+02 7.10E-04 4.010 25520 /
-PLOG / 1.00E+02 2.48E+41 -7.860 61110 /
-
-A2R5X+P-C3H4=>A2R5CHCCH2-3+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 3.62E+35 -6.470 22610 /
-PLOG / 3.95E-02 5.70E+29 -4.250 33130 /
-PLOG / 1.00E+00 6.20E+72 -17.030 50020 /
-PLOG / 1.00E+00 2.46E+19 -1.540 19050 /
-PLOG / 1.00E+01 1.96E+38 -6.720 34910 /
-PLOG / 1.00E+01 2.78E+142 -41.040 59060 /
-PLOG / 1.00E+02 3.06E+41 -7.420 43220 /
-PLOG / 1.00E+02 1.21E+33 -6.410 24950 /
-
-A2R5X+A-C3H4=A2R5IC3H4-3R 2.78E+27 -4.990 9962 !! WELL 6
-PLOG / 3.95E-02 1.02E+102 -26.000 56380 /
-PLOG / 3.95E-02 4.86E+51 -12.100 19710 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.3%, 6.7%
-PLOG / 1.00E+00 1.07E+17 -1.435 6240 /
-PLOG / 1.00E+00 3.40E+59 -13.333 35444 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=14% @500K
-PLOG / 1.00E+01 2.44E+13 -0.276 5121 /
-PLOG / 1.00E+01 7.72E+47 -9.787 31202 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=7%, MEAN=7%, MAX=30% @2000K
-!REFIT!PLOG / 1.00E+00 1.96E-01 4.320 1317 /
-!REFIT!PLOG / 1.00E+00 -6.50E+25 -2.830 28270 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 0.9%, 1.6%
-!REFIT!PLOG / 1.00E+01 3.44E-03 4.830 493 /
-!REFIT!PLOG / 1.00E+01 -2.90E+14 0.380 21230 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.0%, 3.6%
-PLOG / 1.00E+02 5.20E+63 -13.790 51520 /
-PLOG / 1.00E+02 2.46E+20 -2.210 9425 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.6%, 12.4%
-
-A2R5X+A-C3H4=A2R5CH2CCH2-3 1.23E+20 -2.210 9425 !! WELL 11
-PLOG / 3.95E-02 5.40E+55 -14.530 15760 /
-!PLOG/3.947E-02 0.00E+00 0 0.0/
-PLOG / 1.00E+00 1.30E+54 -13.110 20520 /
-PLOG / 1.00E+00 4.94E+38 -10.620 1329 /
-PLOG / 1.00E+01 3.62E+91 -23.600 47000 /
-PLOG / 1.00E+01 1.67E+25 -4.190 9106 /
-PLOG / 1.00E+02 6.20E+46 -9.950 27540 /
-PLOG / 1.00E+02 5.60E+27 -4.990 9962 /
-
-A2R5CHCCH2-3+H=A2R5CH2CCH2-3 1.53E+34 -5.830 27070 !! DD
-PLOG / 3.95E-02 5.79E+72 -19.230 23700 /
-!!PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.8%, 1.6%
-PLOG / 1.00E+00 1.49E+80 -20.370 35670 /
-PLOG / 1.00E+00 7.42E+53 -13.120 17940 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.1%, 0.4%
-PLOG / 1.00E+01 2.14E+72 -17.440 37820 /
-PLOG / 1.00E+01 2.86E+42 -9.270 15520 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+02 5.68E+63 -14.500 38610 /
-PLOG / 1.00E+02 2.79E+30 -5.390 12020 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.9%, 3.6%
-
-A2R5CH2CCH-3+H=A2R5CH2CCH2-3 1.73E+36 -6.210 24770 !!DD
-PLOG / 3.95E-02 1.63E+76 -20.140 22130 /
-!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+00 3.47E+73 -18.250 28320 /
-PLOG / 1.00E+00 2.50E+51 -12.450 12660 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.8%, 1.4%
-PLOG / 1.00E+01 8.36E+74 -17.980 36160 /
-PLOG / 1.00E+01 2.71E+46 -10.220 14700 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+02 1.39E+66 -14.960 36990 /
-PLOG / 1.00E+02 3.80E+33 -6.060 10970 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.8%, 3.4%
-
-A2R5C3H4-3=A2R5IC3H4-3R 2.43E+31 -5.610 76640
-!REFIT!PLOG / 3.95E-02 -8.92E+112 -30.410 104300 /
-!REFIT!PLOG / 3.95E-02 1.09E+89 -23.190 93200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.2%, 2.4%
-PLOG / 3.95E-02 7.51E+101 -29.211 81228 /
-PLOG / 3.95E-02 8.83E+102 -26.953 107418 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=0%, MEAN=0%, MAX=1% @800K
-PLOG / 1.00E+00 2.32E+113 -28.950 129800 /
-PLOG / 1.00E+00 1.55E+87 -22.180 102100 / ! FIT BTW. 800 AND 1800 K WITH MAE OF 1.7%, 4.7%
-PLOG / 1.00E+01 3.05E-71 23.180 5177 /
-!! PLOG/1.000E+01 2.41E-73 22.38 -8530.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 288.9%, 1472.3%
-!!BAD EA PLOG/1.000E+02 1.72E-137 36.32 -78690.0/
-PLOG / 1.00E+02 2.43E+31 -5.610 76640 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 59.1%, 303.4%
-
-!!1-PHENYLALLYL (W8+W9) A2R5X+PROPYNE (R1) 3.78E+19 -1.68 81690.0
-A2R5C3H4-3=A2R5X+A-C3H4 2.43E+31 -5.610 76640
-!! BAD EA PLOG/3.947E-02 6.79E-290 84.89 -129500.0/
-PLOG / 3.95E-02 1.56E+86 -21.610 108200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 1.0%
-PLOG / 1.00E+00 5.50E+81 -19.840 112700 /
-PLOG / 1.00E+00 1.07E+85 -20.240 126100 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.5%
-PLOG / 1.00E+01 1.72E+23 -2.880 79750 /
-PLOG / 1.00E+01 6.49E+20 -3.730 66200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 59.1%, 213.8%
-PLOG / 1.00E+02 5.29E+12 -9.920 13750 /
-PLOG / 1.00E+02 4.55E+37 -6.740 94650 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 33.9%, 167.7%
-
-A2R5C3H4-3=>A2R5-MER+C2H2 7.69E+23 -3.360 73920 !!
-!REFIT!PLOG / 3.95E-02 -2.82E+85 -21.860 97460 /
-!REFIT!PLOG / 3.95E-02 2.18E+68 -16.680 89740 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.1%, 2.1%
-!REFIT!PLOG / 1.00E+00 -8.76E+53 -12.180 84110 /
-!REFIT!PLOG / 1.00E+00 5.55E+43 -9.100 79380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 3.5%, 7.1%
-!REFIT!PLOG / 1.00E+01 -1.03E+28 -4.710 68590 /
-!REFIT!PLOG / 1.00E+01 3.75E+19 -2.140 64910 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.1%, 73.4%
-PLOG / 3.95E-02 5.00E+47 -14.818 85031 /
-PLOG / 3.95E-02 3.71E+72 -17.647 98840 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=13% @820K
-PLOG / 1.00E+00 4.91E+49 -10.626 89225 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=17% @800K
-PLOG / 1.00E+01 9.02E-11 -0.897 78213 /
-PLOG / 1.00E+01 4.85E+25 -3.724 74722 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=133%, MAX=6028% @500K
-PLOG / 1.00E+02 1.65E+24 -3.170 78210 /
-PLOG / 1.00E+02 7.69E+23 -3.360 73920 / ! FIT BTW. 700 AND 2500 K WITH MAE OF 27.7%, 96.9%
-
-A2R5C3H4-3=A2R5CCCH3-3+H 2.46E+34 -5.980 87200 !!
-!! BAD EA PLOG/3.947E-02 1.01E+38 -19.88 -48060.0/
-PLOG / 3.95E-02 1.30E+77 -19.120 98310 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.8%, 1.9%
-PLOG / 1.00E+00 2.40E+80 -19.720 105700 /
-PLOG / 1.00E+00 1.24E+79 -18.720 116700 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.3%
-!! BAD EA PLOG / 1.00E+01 4.75E+33 -5.930 82770 /
-!! BAD EA PLOG/1.000E+01 1.70E+13 -9.60 -4167.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 28.1%, 78.5%
-PLOG / 1.00E+02 1.13E+07 -9.030 1222 /
-PLOG / 1.00E+02 2.46E+34 -5.980 87200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 27.0%, 135.1%
-
-A2R5C3H4-3=A2R5CHCCH2-3+H 2.14E+37 -6.450 82110 !!
-PLOG / 3.95E-02 1.04E+65 -15.220 86670 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 2.6%, 4.8%
-PLOG / 1.00E+00 4.18E+37 -6.940 74380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 6.5%, 11.9%
-PLOG / 1.00E+01 2.48E+13 -0.090 57210 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 37.1%, 107.3%
-PLOG / 1.00E+02 1.18E+15 -0.480 59370 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.0%, 66.3%
-
-A2R5C3H4-3=A2R5CH2CCH-3+H 2.07E+33 -5.460 92600
-!REFIT!PLOG / 3.95E-02 -1.22E+91 -24.160 147000 /
-!REFIT!PLOG / 3.95E-02 1.66E+76 -18.590 103900 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 5.1%, 8.9%
-!REFIT!PLOG / 1.00E+00 -2.72E+62 -14.420 94520 /
-!REFIT!PLOG / 1.00E+00 8.20E+50 -10.940 89190 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 4.3%, 7.8%
-PLOG / 3.95E-02 2.54E+64 -15.217 96246 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=17% @800K
-PLOG / 1.00E+00 8.37E+57 -12.758 99701 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=16% @800K
-PLOG / 1.00E+01 1.84E+17 -3.130 58000 /
-PLOG / 1.00E+01 9.76E+54 -11.660 102700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.1%, 5.1%
-PLOG / 1.00E+02 2.07E+33 -5.460 92600 /
-PLOG / 1.00E+02 1.52E+33 -5.600 88570 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 31.5%, 139.0%
-
-A2R5C3H4-3=A2DIR5+CH3 2.25E+24 -3.070 77780
-PLOG / 3.95E-02 1.45E+65 -18.700 60330 /
-PLOG / 3.95E-02 7.58E+73 -18.060 94590 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 8.95E+55 -12.360 91840 /
-PLOG / 1.00E+00 1.78E+58 -13.210 92120 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.6%, 3.7%
-PLOG / 1.00E+01 2.06E+25 -3.520 74030 /
-PLOG / 1.00E+01 4.56E+23 -4.020 65740 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 44.1%, 182.6%
-PLOG / 1.00E+02 5.52E+36 -6.530 86670 /
-PLOG / 1.00E+02 1.29E+07 -7.740 8591 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.6%, 127.8%
-
-!! END OF W11 ADDUCT PATHWAYS
-
-!! !!START OF W6 ADDUCT PATHWAY !!
-
-A2R5CHCCH2-3+H=A2R5IC3H4-3R 2.79E+30 -5.390 12020 !! PHENYLALLENE+H=C9H9
-PLOG / 3.95E-02 2.70E+103 -26.450 54870 /
-PLOG / 3.95E-02 1.41E+72 -18.020 30540 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.0%, 5.8%
-PLOG / 1.00E+00 1.56E+85 -20.680 51620 /
-PLOG / 1.00E+00 1.51E+55 -12.700 27360 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 7.3%
-PLOG / 1.00E+01 1.79E+77 -18.070 53070 /
-PLOG / 1.00E+01 7.85E+41 -8.680 24040 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.8%, 11.9%
-PLOG / 1.00E+02 2.03E+50 -10.310 39328 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=8%, MEAN=105%, MAX=3802% @500K
-!REFIT!PLOG / 1.00E+02 -2.32E+64 -14.790 40020 /
-!REFIT!PLOG / 1.00E+02 2.65E+46 -9.360 31890 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.9%, 57.7%
-
-A2R5CH2CCH-3+H=A2R5IC3H4-3R 2.52E+28 -4.260 10400 !! 3-PHENYLPROPYNE+H=C9H9 (W6)
-PLOG / 3.95E-02 3.45E+110 -28.300 58570 /
-PLOG / 3.95E-02 1.44E+64 -15.500 24120 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.6%, 5.6%
-!REFIT!PLOG / 1.00E+00 7.35E+24 -2.880 14760 /
-!REFIT!PLOG / 1.00E+00 -1.13E+44 -8.050 34330 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.7%, 8.4%
-PLOG / 1.00E+00 2.13E+45 -9.480 20719 /
-PLOG / 1.00E+00 3.27E+85 -20.715 48549 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=13% @1790K
-PLOG / 1.00E+01 1.33E+76 -17.700 48690 /
-PLOG / 1.00E+01 4.49E+43 -9.080 21710 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.4%, 12.6%
-PLOG / 1.00E+02 3.51E+59 -12.800 43270 /
-PLOG / 1.00E+02 1.15E+52 -12.000 24920 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 11.6%, 47.8%
-
-A2DIR5+CH3=A2R5IC3H4-3R 8.15E+39 -7.240 44240
-PLOG / 3.95E-02 1.03E+97 -24.510 62050 /
-PLOG / 3.95E-02 6.22E+63 -15.450 36140 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.7%, 5.6%
-PLOG / 1.00E+00 4.74E+44 -9.174 34505 /
-PLOG / 1.00E+00 2.48E+73 -17.255 55144 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=6% @1800K
-!REFIT!PLOG / 1.00E+00 8.88E+26 -3.560 28590 /
-!REFIT!PLOG / 1.00E+00 -2.03E+44 -8.240 46480 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 14.3%
-PLOG / 1.00E+01 1.17E+63 -14.050 52400 /
-!!! PLOG/1.000E+01 9.40E+32 -13.59 -15930.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.9%, 14.2%
-PLOG / 1.00E+02 2.14E+52 -10.702 53427 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=7%, MEAN=49%, MAX=1649% @500K
-!REFIT!PLOG / 1.00E+02 -5.06E+69 -16.210 56120 /
-!REFIT!PLOG / 1.00E+02 2.54E+48 -9.720 46870 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 16.7%, 46.6%
-
-!!!! END OF W6 ADDUCT PATHWAYS
-
-A2R5CH2CCH-3+H=A2DIR5+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 4.13E+67 -15.220 45740 /
-PLOG / 3.95E-02 1.65E+191 -55.530 77640 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.4%, 15.7%
-PLOG / 1.00E+00 5.80E+84 -19.720 68460 /
-PLOG / 1.00E+00 2.03E+50 -10.370 40550 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.8%, 8.3%
-PLOG / 1.00E+01 2.73E+73 -16.320 68430 /
-PLOG / 1.00E+01 4.60E+48 -9.980 46080 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.2%, 9.6%
-PLOG / 1.00E+02 3.75E+30 -4.790 45110 /
-PLOG / 1.00E+02 1.27E+74 -16.260 81020 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 7.1%, 16.4%
-
-A2DIR5+CH3=>CYC5A2R5+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 5.45E+44 -8.940 43600 /
-PLOG / 3.95E-02 4.52E+190 -56.260 84840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.9%, 15.4%
-PLOG / 1.00E+00 4.37E+40 -7.540 50240 /
-PLOG / 1.00E+00 8.28E+73 -19.500 51580 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.2%, 11.2%
-PLOG / 1.00E+01 1.34E+40 -7.250 58570 /
-PLOG / 1.00E+01 4.67E+57 -14.320 51840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.5%, 6.3%
-PLOG / 1.00E+02 1.83E+153 -43.730 97260 /
-PLOG / 1.00E+02 1.43E+32 -4.970 62340 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 6.6%, 22.3%
-
-A2R5C3H4-3=>CYC5A2R5+H 7.00E+12 0.000 31300 !!
-!!PLOG/3.947E-02 4.53E+43 -9.55 51270.0/
-!!PLOG/3.947E-02 4.21E+02 -10.87 -108500.0/ ! fit btw. 800 and 1650 K with MAE of 0.3%, 0.9%
-PLOG/3.947E-02 1.27E+42 -9.11 50180.0/ ! fit btw. 800 and 1650 K with MAE of 0.8%, 2.4%
-!!PLOG/1.000E+00 3.75E+140 -35.04 167400.0/
-!!PLOG/1.000E+00 2.39E+45 -9.80 56170.0/ ! fit btw. 800 and 2000 K with MAE of 1.5%, 5.3%
-PLOG/1.000E+00 2.83E+37 -7.50 51480.0/ ! fit btw. 800 and 2000 K with MAE of 3.0%, 8.2%
-PLOG/1.000E+01 2.36E+29 -5.11 49770.0/
-PLOG/1.000E+01 1.70E+32 -6.07 49990.0/ ! fit btw. 500 and 2500 K with MAE of 20.5%, 81.6%
-!!PLOG/1.000E+02 2.47E+30 -5.21 54090.0/
-!!PLOG/1.000E+02 2.53E+10 -8.51 -11670.0/ ! fit btw. 500 and 2500 K with MAE of 17.3%, 72.7%
-PLOG/1.000E+02 1.07E+28 -4.55 52400.0/ ! avoid large negative activation energy, fit btw. 500 and 2500 K with MAE of 21.1%, 72.4%
-
-A2R5-2+P-C3H4=A2R5CHCCH3-2 9.16E+20 -2.400 9287 !! A2R5-2+P-C3H4=C9H9 (W1)
-PLOG / 3.95E-02 8.20E+95 -25.460 39640 /
-PLOG / 3.95E-02 2.54E+67 -17.610 20960 /
-PLOG / 1.00E+00 1.32E+91 -23.210 45020 /
-PLOG / 1.00E+00 9.90E+53 -12.980 18690 /
-PLOG / 1.00E+01 7.30E+80 -19.740 44800 /
-PLOG / 1.00E+01 3.16E+38 -8.000 14010 /
-PLOG / 1.00E+02 1.83E+66 -15.150 41190 /
-PLOG / 1.00E+02 4.52E+26 -4.230 10160 /
-
-A2R5CCCH3-2+H=A2R5CHCCH3-2 1.65E+22 -2.570 9984 !!1-PHENYLPROPYNE+H=C9H9 (W1)
-PLOG / 3.95E-02 3.75E+92 -24.100 40150 /
-PLOG / 3.95E-02 6.39E+61 -15.620 20010 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+00 3.03E+90 -22.770 46360 /
-PLOG / 1.00E+00 7.44E+50 -11.800 18420 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.1%
-PLOG / 1.00E+01 4.27E+74 -17.770 41800 /
-PLOG / 1.00E+01 4.79E+42 -9.170 15950 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.1%, 3.2%
-PLOG / 1.00E+02 1.32E+66 -15.000 41520 /
-PLOG / 1.00E+02 6.17E+27 -4.440 11100 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.2%, 4.1%
-
-A2R5CHCCH2-2+H=A2R5CHCCH3-2 1.93E+22 -2.540 8197 !! 1-PHENYLALLENE+H=C9H9 (W1)
-PLOG / 3.95E-02 4.70E+94 -24.740 38820 /
-PLOG / 3.95E-02 3.68E+63 -16.160 18520 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.4%
-PLOG / 1.00E+00 6.19E+92 -23.440 45390 /
-PLOG / 1.00E+00 1.73E+52 -12.200 16950 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.3%
-PLOG / 1.00E+01 1.64E+82 -19.930 44570 /
-PLOG / 1.00E+01 3.35E+38 -7.810 12730 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.2%, 3.7%
-PLOG / 1.00E+02 1.08E+68 -15.500 40820 /
-PLOG / 1.00E+02 7.51E+27 -4.430 9239 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.4%, 4.4%
-
-A2R5-2+P-C3H4=A2R5CCCH3-2+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 1.11E+38 -7.150 22960 /
-PLOG / 3.95E-02 1.23E+35 -5.720 36950 /
-PLOG / 1.00E+00 8.20E+71 -16.720 48560 /
-PLOG / 1.00E+00 2.40E+21 -2.120 18960 /
-PLOG / 1.00E+01 6.20E+41 -7.710 35890 /
-PLOG / 1.00E+01 3.22E+127 -36.200 53610 /
-PLOG / 1.00E+02 7.20E+43 -8.090 43440 /
-PLOG / 1.00E+02 3.32E+35 -7.100 25120 /
-
-A2R5-2+P-C3H4=A2R5-2C2H+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 5.00E+44 -9.200 25970 /
-PLOG / 3.95E-02 3.30E+24 -2.850 25950 /
-PLOG / 1.00E+00 6.60E+37 -6.830 28280 /
-PLOG / 1.00E+00 3.44E+92 -20.530 118800 /
-PLOG / 1.00E+01 8.50E+35 -6.070 32100 /
-PLOG / 1.00E+01 3.06E+167 -49.310 65090 /
-PLOG / 1.00E+02 5.70E+51 -10.350 48980 /
-PLOG / 1.00E+02 2.78E+09 1.300 18040 /
-
-A2R5-2+P-C3H4=>CYC5A2R5+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 1.44E+79 -19.500 52250 /
-PLOG / 3.95E-02 6.60E+33 -6.300 26200 /
-PLOG / 1.00E+00 1.13E+42 -8.330 41100 /
-PLOG / 1.00E+00 1.91E+115 -33.580 52640 /
-PLOG / 1.00E+01 3.40E+44 -8.840 52450 /
-PLOG / 1.00E+01 3.92E+48 -11.920 39280 /
-PLOG / 1.00E+02 7.10E-04 4.010 25520 /
-PLOG / 1.00E+02 2.48E+41 -7.860 61110 /
-
-A2R5-2+P-C3H4=>A2R5CHCCH2-2+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 3.62E+35 -6.470 22610 /
-PLOG / 3.95E-02 5.70E+29 -4.250 33130 /
-PLOG / 1.00E+00 6.20E+72 -17.030 50020 /
-PLOG / 1.00E+00 2.46E+19 -1.540 19050 /
-PLOG / 1.00E+01 1.96E+38 -6.720 34910 /
-PLOG / 1.00E+01 2.78E+142 -41.040 59060 /
-PLOG / 1.00E+02 3.06E+41 -7.420 43220 /
-PLOG / 1.00E+02 1.21E+33 -6.410 24950 /
-
-!! END OF A2R5-2+P-C3H4 !! MEBEL RATES
-
-A2R5-2+A-C3H4=A2R5IC3H4-2R 2.78E+27 -4.990 9962 !! WELL 6
-PLOG / 3.95E-02 1.02E+102 -26.000 56380 /
-PLOG / 3.95E-02 4.86E+51 -12.100 19710 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.3%, 6.7%
-PLOG / 1.00E+00 1.07E+17 -1.435 6240 /
-PLOG / 1.00E+00 3.40E+59 -13.333 35444 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=14% @500K
-PLOG / 1.00E+01 2.44E+13 -0.276 5121 /
-PLOG / 1.00E+01 7.72E+47 -9.787 31202 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=7%, MEAN=7%, MAX=30% @2000K
-!REFIT!PLOG / 1.00E+00 1.96E-01 4.320 1317 /
-!REFIT!PLOG / 1.00E+00 -6.50E+25 -2.830 28270 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 0.9%, 1.6%
-!REFIT!PLOG / 1.00E+01 3.44E-03 4.830 493 /
-!REFIT!PLOG / 1.00E+01 -2.90E+14 0.380 21230 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.0%, 3.6%
-PLOG / 1.00E+02 5.20E+63 -13.790 51520 /
-PLOG / 1.00E+02 2.46E+20 -2.210 9425 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.6%, 12.4%
-
-A2R5-2+A-C3H4=A2R5CH2CCH2-2 1.23E+20 -2.210 9425 !! WELL 11
-PLOG / 3.95E-02 5.40E+55 -14.530 15760 /
-!PLOG/3.947E-02 0.00E+00 0 0.0/
-PLOG / 1.00E+00 1.30E+54 -13.110 20520 /
-PLOG / 1.00E+00 4.94E+38 -10.620 1329 /
-PLOG / 1.00E+01 3.62E+91 -23.600 47000 /
-PLOG / 1.00E+01 1.67E+25 -4.190 9106 /
-PLOG / 1.00E+02 6.20E+46 -9.950 27540 /
-PLOG / 1.00E+02 5.60E+27 -4.990 9962 /
-
-!! NEED TO CHECK REACTIONS OF A2R5CH2CCH2-2 AND A2R5IC3H4-2R
-
-A2R5CHCCH2-2+H=A2R5CH2CCH2-2 1.53E+34 -5.830 27070 !! DD
-PLOG / 3.95E-02 5.79E+72 -19.230 23700 /
-!!PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.8%, 1.6%
-PLOG / 1.00E+00 1.49E+80 -20.370 35670 /
-PLOG / 1.00E+00 7.42E+53 -13.120 17940 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.1%, 0.4%
-PLOG / 1.00E+01 2.14E+72 -17.440 37820 /
-PLOG / 1.00E+01 2.86E+42 -9.270 15520 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+02 5.68E+63 -14.500 38610 /
-PLOG / 1.00E+02 2.79E+30 -5.390 12020 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.9%, 3.6%
-
-A2R5CH2CCH-2+H=A2R5CH2CCH2-2 1.73E+36 -6.210 24770 !!DD
-PLOG / 3.95E-02 1.63E+76 -20.140 22130 /
-!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+00 3.47E+73 -18.250 28320 /
-PLOG / 1.00E+00 2.50E+51 -12.450 12660 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.8%, 1.4%
-PLOG / 1.00E+01 8.36E+74 -17.980 36160 /
-PLOG / 1.00E+01 2.71E+46 -10.220 14700 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+02 1.39E+66 -14.960 36990 /
-PLOG / 1.00E+02 3.80E+33 -6.060 10970 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.8%, 3.4%
-
-A2R5C3H4-2=A2R5IC3H4-2R 2.43E+31 -5.610 76640
-!REFIT!PLOG / 3.95E-02 -8.92E+112 -30.410 104300 /
-!REFIT!PLOG / 3.95E-02 1.09E+89 -23.190 93200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.2%, 2.4%
-PLOG / 3.95E-02 7.51E+101 -29.211 81228 /
-PLOG / 3.95E-02 8.83E+102 -26.953 107418 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=0%, MEAN=0%, MAX=1% @800K
-PLOG / 1.00E+00 2.32E+113 -28.950 129800 /
-PLOG / 1.00E+00 1.55E+87 -22.180 102100 / ! FIT BTW. 800 AND 1800 K WITH MAE OF 1.7%, 4.7%
-PLOG / 1.00E+01 3.05E-71 23.180 5177 /
-!! PLOG/1.000E+01 2.41E-73 22.38 -8530.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 288.9%, 1472.3%
-!!BAD EA PLOG/1.000E+02 1.72E-137 36.32 -78690.0/
-PLOG / 1.00E+02 2.43E+31 -5.610 76640 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 59.1%, 303.4%
-
-!!1-PHENYLALLYL (W8+W9) A2R5-2+PROPYNE (R1) 3.78E+19 -1.68 81690.0
-A2R5C3H4-2=A2R5-2+A-C3H4 2.43E+31 -5.610 76640
-!! BAD EA PLOG/3.947E-02 6.79E-290 84.89 -129500.0/
-PLOG / 3.95E-02 1.56E+86 -21.610 108200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 1.0%
-PLOG / 1.00E+00 5.50E+81 -19.840 112700 /
-PLOG / 1.00E+00 1.07E+85 -20.240 126100 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.5%
-PLOG / 1.00E+01 1.72E+23 -2.880 79750 /
-PLOG / 1.00E+01 6.49E+20 -3.730 66200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 59.1%, 213.8%
-PLOG / 1.00E+02 5.29E+12 -9.920 13750 /
-PLOG / 1.00E+02 4.55E+37 -6.740 94650 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 33.9%, 167.7%
-
-A2R5C3H4-2=>A2R5-MER+C2H2 7.69E+23 -3.360 73920 !!
-!REFIT!PLOG / 3.95E-02 -2.82E+85 -21.860 97460 /
-!REFIT!PLOG / 3.95E-02 2.18E+68 -16.680 89740 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.1%, 2.1%
-!REFIT!PLOG / 1.00E+00 -8.76E+53 -12.180 84110 /
-!REFIT!PLOG / 1.00E+00 5.55E+43 -9.100 79380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 3.5%, 7.1%
-!REFIT!PLOG / 1.00E+01 -1.03E+28 -4.710 68590 /
-!REFIT!PLOG / 1.00E+01 3.75E+19 -2.140 64910 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.1%, 73.4%
-PLOG / 3.95E-02 5.00E+47 -14.818 85031 /
-PLOG / 3.95E-02 3.71E+72 -17.647 98840 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=13% @820K
-PLOG / 1.00E+00 4.91E+49 -10.626 89225 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=17% @800K
-PLOG / 1.00E+01 9.02E-11 -0.897 78213 /
-PLOG / 1.00E+01 4.85E+25 -3.724 74722 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=133%, MAX=6028% @500K
-PLOG / 1.00E+02 1.65E+24 -3.170 78210 /
-PLOG / 1.00E+02 7.69E+23 -3.360 73920 / ! FIT BTW. 700 AND 2500 K WITH MAE OF 27.7%, 96.9%
-
-A2R5C3H4-2=A2R5CCCH3-2+H 2.46E+34 -5.980 87200 !!
-!! BAD EA PLOG/3.947E-02 1.01E+38 -19.88 -48060.0/
-PLOG / 3.95E-02 1.30E+77 -19.120 98310 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.8%, 1.9%
-PLOG / 1.00E+00 2.40E+80 -19.720 105700 /
-PLOG / 1.00E+00 1.24E+79 -18.720 116700 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.3%
-!! BAD EA PLOG / 1.00E+01 4.75E+33 -5.930 82770 /
-!! BAD EA PLOG/ 1.000E+01 1.70E+13 -9.60 -4167.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 28.1%, 78.5%
-PLOG / 1.00E+02 1.13E+07 -9.030 1222 /
-PLOG / 1.00E+02 2.46E+34 -5.980 87200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 27.0%, 135.1%
-
-A2R5C3H4-2=A2R5CHCCH2-2+H 2.14E+37 -6.450 82110 !!
-PLOG / 3.95E-02 1.04E+65 -15.220 86670 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 2.6%, 4.8%
-PLOG / 1.00E+00 4.18E+37 -6.940 74380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 6.5%, 11.9%
-PLOG / 1.00E+01 2.48E+13 -0.090 57210 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 37.1%, 107.3%
-PLOG / 1.00E+02 1.18E+15 -0.480 59370 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.0%, 66.3%
-
-A2R5C3H4-2=A2R5CH2CCH-2+H 2.07E+33 -5.460 92600
-!REFIT!PLOG / 3.95E-02 -1.22E+91 -24.160 147000 /
-!REFIT!PLOG / 3.95E-02 1.66E+76 -18.590 103900 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 5.1%, 8.9%
-!REFIT!PLOG / 1.00E+00 -2.72E+62 -14.420 94520 /
-!REFIT!PLOG / 1.00E+00 8.20E+50 -10.940 89190 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 4.3%, 7.8%
-PLOG / 3.95E-02 2.54E+64 -15.217 96246 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=17% @800K
-PLOG / 1.00E+00 8.37E+57 -12.758 99701 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=16% @800K
-PLOG / 1.00E+01 1.84E+17 -3.130 58000 /
-PLOG / 1.00E+01 9.76E+54 -11.660 102700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.1%, 5.1%
-PLOG / 1.00E+02 2.07E+33 -5.460 92600 /
-PLOG / 1.00E+02 1.52E+33 -5.600 88570 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 31.5%, 139.0%
-
-A2R5C3H4-2=A2R5-2C2H+CH3 2.25E+24 -3.070 77780
-PLOG / 3.95E-02 1.45E+65 -18.700 60330 /
-PLOG / 3.95E-02 7.58E+73 -18.060 94590 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 8.95E+55 -12.360 91840 /
-PLOG / 1.00E+00 1.78E+58 -13.210 92120 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.6%, 3.7%
-PLOG / 1.00E+01 2.06E+25 -3.520 74030 /
-PLOG / 1.00E+01 4.56E+23 -4.020 65740 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 44.1%, 182.6%
-PLOG / 1.00E+02 5.52E+36 -6.530 86670 /
-PLOG / 1.00E+02 1.29E+07 -7.740 8591 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.6%, 127.8%
-
-!! END OF W11 ADDUCT PATHWAYS
-
-!! !!START OF W6 ADDUCT PATHWAY !!
-
-A2R5CHCCH2-2+H=A2R5IC3H4-2R 2.79E+30 -5.390 12020 !! PHENYLALLENE+H=C9H9
-PLOG / 3.95E-02 2.70E+103 -26.450 54870 /
-PLOG / 3.95E-02 1.41E+72 -18.020 30540 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.0%, 5.8%
-PLOG / 1.00E+00 1.56E+85 -20.680 51620 /
-PLOG / 1.00E+00 1.51E+55 -12.700 27360 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 7.3%
-PLOG / 1.00E+01 1.79E+77 -18.070 53070 /
-PLOG / 1.00E+01 7.85E+41 -8.680 24040 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.8%, 11.9%
-PLOG / 1.00E+02 2.03E+50 -10.310 39328 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=8%, MEAN=105%, MAX=3802% @500K
-!REFIT!PLOG / 1.00E+02 -2.32E+64 -14.790 40020 /
-!REFIT!PLOG / 1.00E+02 2.65E+46 -9.360 31890 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.9%, 57.7%
-
-A2R5CH2CCH-2+H=A2R5IC3H4-2R 2.52E+28 -4.260 10400 !! 3-PHENYLPROPYNE+H=C9H9 (W6)
-PLOG / 3.95E-02 3.45E+110 -28.300 58570 /
-PLOG / 3.95E-02 1.44E+64 -15.500 24120 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.6%, 5.6%
-!REFIT!PLOG / 1.00E+00 7.35E+24 -2.880 14760 /
-!REFIT!PLOG / 1.00E+00 -1.13E+44 -8.050 34330 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.7%, 8.4%
-PLOG / 1.00E+00 2.13E+45 -9.480 20719 /
-PLOG / 1.00E+00 3.27E+85 -20.715 48549 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=13% @1790K
-PLOG / 1.00E+01 1.33E+76 -17.700 48690 /
-PLOG / 1.00E+01 4.49E+43 -9.080 21710 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.4%, 12.6%
-PLOG / 1.00E+02 3.51E+59 -12.800 43270 /
-PLOG / 1.00E+02 1.15E+52 -12.000 24920 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 11.6%, 47.8%
-
-A2R5-2C2H+CH3=A2R5IC3H4-2R 8.15E+39 -7.240 44240
-PLOG / 3.95E-02 1.03E+97 -24.510 62050 /
-PLOG / 3.95E-02 6.22E+63 -15.450 36140 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.7%, 5.6%
-PLOG / 1.00E+00 4.74E+44 -9.174 34505 /
-PLOG / 1.00E+00 2.48E+73 -17.255 55144 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=6% @1800K
-!REFIT!PLOG / 1.00E+00 8.88E+26 -3.560 28590 /
-!REFIT!PLOG / 1.00E+00 -2.03E+44 -8.240 46480 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 14.3%
-PLOG / 1.00E+01 1.17E+63 -14.050 52400 /
-!!! PLOG/1.000E+01 9.40E+32 -13.59 -15930.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.9%, 14.2%
-PLOG / 1.00E+02 2.14E+52 -10.702 53427 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=7%, MEAN=49%, MAX=1649% @500K
-!REFIT!PLOG / 1.00E+02 -5.06E+69 -16.210 56120 /
-!REFIT!PLOG / 1.00E+02 2.54E+48 -9.720 46870 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 16.7%, 46.6%
-
-!!!! END OF W6 ADDUCT PATHWAYS
-
-A2R5CH2CCH-2+H=A2R5-2C2H+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 4.13E+67 -15.220 45740 /
-PLOG / 3.95E-02 1.65E+191 -55.530 77640 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.4%, 15.7%
-PLOG / 1.00E+00 5.80E+84 -19.720 68460 /
-PLOG / 1.00E+00 2.03E+50 -10.370 40550 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.8%, 8.3%
-PLOG / 1.00E+01 2.73E+73 -16.320 68430 /
-PLOG / 1.00E+01 4.60E+48 -9.980 46080 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.2%, 9.6%
-PLOG / 1.00E+02 3.75E+30 -4.790 45110 /
-PLOG / 1.00E+02 1.27E+74 -16.260 81020 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 7.1%, 16.4%
-
-A2R5-2C2H+CH3=>CYC5A2R5+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 5.45E+44 -8.940 43600 /
-PLOG / 3.95E-02 4.52E+190 -56.260 84840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.9%, 15.4%
-PLOG / 1.00E+00 4.37E+40 -7.540 50240 /
-PLOG / 1.00E+00 8.28E+73 -19.500 51580 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.2%, 11.2%
-PLOG / 1.00E+01 1.34E+40 -7.250 58570 /
-PLOG / 1.00E+01 4.67E+57 -14.320 51840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.5%, 6.3%
-PLOG / 1.00E+02 1.83E+153 -43.730 97260 /
-PLOG / 1.00E+02 1.43E+32 -4.970 62340 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 6.6%, 22.3%
-
-A2R5C3H4-2=>CYC5A2R5+H 7.00E+12 0.000 31300 !!
-!!PLOG / 3.95E-02 4.53E+43 -9.550 51270 /
-!!PLOG / 3.95E-02 4.21E+02 -10.870 -108500 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 0.9%
-!!PLOG / 1.00E+00 3.75E+140 -35.040 167400 /
-!!PLOG / 1.00E+00 2.39E+45 -9.800 56170 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.5%, 5.3%
-!!PLOG / 1.00E+01 2.36E+29 -5.110 49770 /
-!!PLOG / 1.00E+01 1.70E+32 -6.070 49990 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.5%, 81.6%
-!!PLOG / 1.00E+02 2.47E+30 -5.210 54090 /
-!!PLOG / 1.00E+02 2.53E+10 -8.510 -11670 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.3%, 72.7%
-
-!!PLOG/3.947E-02 4.53E+43 -9.55 51270.0/
-!!PLOG/3.947E-02 4.21E+02 -10.87 -108500.0/ ! fit btw. 800 and 1650 K with MAE of 0.3%, 0.9%
-PLOG/3.947E-02 1.27E+42 -9.11 50180.0/ ! fit btw. 800 and 1650 K with MAE of 0.8%, 2.4%
-!!PLOG/1.000E+00 3.75E+140 -35.04 167400.0/
-!!PLOG/1.000E+00 2.39E+45 -9.80 56170.0/ ! fit btw. 800 and 2000 K with MAE of 1.5%, 5.3%
-PLOG/1.000E+00 2.83E+37 -7.50 51480.0/ ! fit btw. 800 and 2000 K with MAE of 3.0%, 8.2%
-PLOG/1.000E+01 2.36E+29 -5.11 49770.0/
-PLOG/1.000E+01 1.70E+32 -6.07 49990.0/ ! fit btw. 500 and 2500 K with MAE of 20.5%, 81.6%
-!!PLOG/1.000E+02 2.47E+30 -5.21 54090.0/
-!!PLOG/1.000E+02 2.53E+10 -8.51 -11670.0/ ! fit btw. 500 and 2500 K with MAE of 17.3%, 72.7%
-PLOG/1.000E+02 1.07E+28 -4.55 52400.0/ ! avoid large negative activation energy, fit btw. 500 and 2500 K with MAE of 21.1%, 72.4%
-
-A2R5-1+C3H3=A2R5CH2CCH-1 2.50E+23 -3.100 3450 !! ESTIMATES
-PLOG / 3.95E-02 2.04E+103 -25.800 57400 / !!
-PLOG / 3.95E-02 1.78E+48 -10.700 12800 / !!
-PLOG / 1.00E+00 1.26E+81 -19.100 49100 / !!
-PLOG / 1.00E+00 1.89E+32 -5.750 7070 / !!
-PLOG / 1.00E+01 6.69E+75 -17.300 50400 / !!
-PLOG / 1.00E+01 2.21E+27 -4.200 5390 / !!
-PLOG / 1.00E+02 2.06E+52 -10.700 34800 / !!
-PLOG / 1.00E+02 9.64E+19 -1.940 2460 / !!
-
-A2R5-2+C3H3=A2R5CHCCH2-2 1.50E+23 -3.100 3450 !! ESTIMATES
-PLOG / 3.95E-02 7.05E+105 -26.600 57900 / !!
-PLOG / 3.95E-02 2.15E+51 -11.700 14100 / !!
-PLOG / 1.00E+00 2.87E+96 -23.400 60400 / !!
-PLOG / 1.00E+00 1.66E+39 -7.890 10100 / !!
-PLOG / 1.00E+01 2.70E+87 -20.500 59600 / !!
-PLOG / 1.00E+01 5.97E+32 -5.870 7880 / !!
-PLOG / 1.00E+02 5.31E+66 -14.600 47400 / !!
-PLOG / 1.00E+02 6.18E+23 -3.120 4320 / !!
-
-A2R5X+C3H3=A2R5CH2CCH-3 2.50E+23 -3.100 3450 !! ESTIMATES
-PLOG / 3.95E-02 2.04E+103 -25.800 57400 / !!
-PLOG / 3.95E-02 1.78E+48 -10.700 12800 / !!
-PLOG / 1.00E+00 1.26E+81 -19.100 49100 / !!
-PLOG / 1.00E+00 1.89E+32 -5.750 7070 / !!
-PLOG / 1.00E+01 6.69E+75 -17.300 50400 / !!
-PLOG / 1.00E+01 2.21E+27 -4.200 5390 / !!
-PLOG / 1.00E+02 2.06E+52 -10.700 34800 / !!
-PLOG / 1.00E+02 9.64E+19 -1.940 2460 / !!
-
-A2R5X+C3H3=A2R5CHCCH2-3 1.50E+23 -3.100 3450 !! ESTIMATES
-PLOG / 3.95E-02 7.05E+105 -26.600 57900 / !!
-PLOG / 3.95E-02 2.15E+51 -11.700 14100 / !!
-PLOG / 1.00E+00 2.87E+96 -23.400 60400 / !!
-PLOG / 1.00E+00 1.66E+39 -7.890 10100 / !!
-PLOG / 1.00E+01 2.70E+87 -20.500 59600 / !!
-PLOG / 1.00E+01 5.97E+32 -5.870 7880 / !!
-PLOG / 1.00E+02 5.31E+66 -14.600 47400 / !!
-PLOG / 1.00E+02 6.18E+23 -3.120 4320 / !!
-
-A2R5-1+C3H3=>CYC5A2R5 9.64E+49 -9.820 53600.0
-PLOG / 3.95E-02 1.13E+58 -13.900 25100 / !!
-PLOG / 3.95E-02 1.28E+116 -29.700 69700 / !!
-!! BAD EA PLOG / 1.00E+00 6.44E-60 1.91E+01 -4.12E+04 /!!
-PLOG / 1.00E+00 1.42E+68 -15.600 47100 / !!
-!!PLOG / 1.00E+01 -4.24E-08 5.51E+00 -5.01E+03 /!!
-!!PLOG / 1.00E+01 1.05E-19 9.11E+00 -9.43E+03 /!!
-PLOG / 1.00E+02 4.85E-12 6.580 -636 / !!
-PLOG / 1.00E+02 9.64E+49 -9.820 53600 / !!
-
-A2R5-1+C3H3=>RCYC5A2R5+H 2.19E+49 -9.000 74300.0
-!! BAD FIT PLOG / 3.95E-02 -3.75E+77 -1.84E+01 4.54E+04 /!!
-!! BAD FIT PLOG / 3.95E-02 3.89E+56 -1.20E+01 3.67E+04 /!!
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-
-A2R5-2+C3H3=>CYC5A2R5 9.64E+49 -9.820 53600
-PLOG / 3.95E-02 1.13E+58 -13.900 25100 / !!
-PLOG / 3.95E-02 1.28E+116 -29.700 69700 / !!
-!! BAD EA PLOG / 1.00E+00 6.44E-60 1.91E+01 -4.12E+04 /!!
-PLOG / 1.00E+00 1.42E+68 -15.600 47100 / !!
-!!PLOG / 1.00E+01 -4.24E-08 5.51E+00 -5.01E+03 /!!
-!!PLOG / 1.00E+01 1.05E-19 9.11E+00 -9.43E+03 /!!
-PLOG / 1.00E+02 4.85E-12 6.580 -636 / !!
-PLOG / 1.00E+02 9.64E+49 -9.820 53600 / !!
-
-A2R5-2+C3H3=>RCYC5A2R5+H 2.19E+49 -9.000 74300
-!! BAD FIT PLOG / 3.95E-02 -3.75E+77 -1.84E+01 4.54E+04 /!!
-!! BAD FIT PLOG / 3.95E-02 3.89E+56 -1.20E+01 3.67E+04 /!!
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-!!
-A2R5X+C3H3=>CYC5A2R5 9.64E+49 -9.820 53600
-PLOG / 3.95E-02 1.13E+58 -13.900 25100 / !!
-PLOG / 3.95E-02 1.28E+116 -29.700 69700 / !!
-!! BAD EA PLOG / 1.00E+00 6.44E-60 1.91E+01 -4.12E+04 /!!
-PLOG / 1.00E+00 1.42E+68 -15.600 47100 / !!
-!!PLOG / 1.00E+01 -4.24E-08 5.51E+00 -5.01E+03 /!!
-!!PLOG / 1.00E+01 1.05E-19 9.11E+00 -9.43E+03 /!!
-PLOG / 1.00E+02 4.85E-12 6.580 -636 / !!
-PLOG / 1.00E+02 9.64E+49 -9.820 53600 / !!
-
-A2R5X+C3H3=>RCYC5A2R5+H 2.19E+49 -9.000 74300
-!! BAD FIT PLOG / 3.95E-02 -3.75E+77 -1.84E+01 4.54E+04 /!!
-!! BAD FIT PLOG / 3.95E-02 3.89E+56 -1.20E+01 3.67E+04 /!!
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-
-NAPHCCCH3-V+H=NAPHCHCCH3-V 1.65E+22 -2.570 9984 !!1-PHENYLPROPYNE+H=C9H9 (W1)
-PLOG / 3.95E-02 3.75E+92 -24.100 40150 /
-PLOG / 3.95E-02 6.39E+61 -15.620 20010 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+00 3.03E+90 -22.770 46360 /
-PLOG / 1.00E+00 7.44E+50 -11.800 18420 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.1%
-PLOG / 1.00E+01 4.27E+74 -17.770 41800 /
-PLOG / 1.00E+01 4.79E+42 -9.170 15950 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.1%, 3.2%
-PLOG / 1.00E+02 1.32E+66 -15.000 41520 /
-PLOG / 1.00E+02 6.17E+27 -4.440 11100 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.2%, 4.1%
-
-NAPHCHCCH2-V+H=NAPHCHCCH3-V 1.93E+22 -2.540 8197 !! 1-PHENYLALLENE+H=C9H9 (W1)
-PLOG / 3.95E-02 4.70E+94 -24.740 38820 /
-PLOG / 3.95E-02 3.68E+63 -16.160 18520 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.4%
-PLOG / 1.00E+00 6.19E+92 -23.440 45390 /
-PLOG / 1.00E+00 1.73E+52 -12.200 16950 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.3%
-PLOG / 1.00E+01 1.64E+82 -19.930 44570 /
-PLOG / 1.00E+01 3.35E+38 -7.810 12730 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.2%, 3.7%
-PLOG / 1.00E+02 1.08E+68 -15.500 40820 /
-PLOG / 1.00E+02 7.51E+27 -4.430 9239 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.4%, 4.4%
-
-NAPHCHCCH2-V+H=NAPHCH2CCH2-V 1.53E+34 -5.830 27070 !! DD
-PLOG / 3.95E-02 5.79E+72 -19.230 23700 /
-!!PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.8%, 1.6%
-PLOG / 1.00E+00 1.49E+80 -20.370 35670 /
-PLOG / 1.00E+00 7.42E+53 -13.120 17940 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.1%, 0.4%
-PLOG / 1.00E+01 2.14E+72 -17.440 37820 /
-PLOG / 1.00E+01 2.86E+42 -9.270 15520 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+02 5.68E+63 -14.500 38610 /
-PLOG / 1.00E+02 2.79E+30 -5.390 12020 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.9%, 3.6%
-
-NAPHCH2CCH-V+H=NAPHCH2CCH2-V 1.73E+36 -6.210 24770 !!DD
-PLOG / 3.95E-02 1.63E+76 -20.140 22130 /
-!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+00 3.47E+73 -18.250 28320 /
-PLOG / 1.00E+00 2.50E+51 -12.450 12660 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.8%, 1.4%
-PLOG / 1.00E+01 8.36E+74 -17.980 36160 /
-PLOG / 1.00E+01 2.71E+46 -10.220 14700 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+02 1.39E+66 -14.960 36990 /
-PLOG / 1.00E+02 3.80E+33 -6.060 10970 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.8%, 3.4%
-
-NAPHC3H4-V=ISOC13H11-V 2.43E+31 -5.610 76640
-!REFIT!PLOG / 3.95E-02 -8.92E+112 -30.410 104300 /
-!REFIT!PLOG / 3.95E-02 1.09E+89 -23.190 93200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.2%, 2.4%
-PLOG / 3.95E-02 7.51E+101 -29.211 81228 /
-PLOG / 3.95E-02 8.83E+102 -26.953 107418 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=0%, MEAN=0%, MAX=1% @800K
-PLOG / 1.00E+00 2.32E+113 -28.950 129800 /
-PLOG / 1.00E+00 1.55E+87 -22.180 102100 / ! FIT BTW. 800 AND 1800 K WITH MAE OF 1.7%, 4.7%
-PLOG / 1.00E+01 3.05E-71 23.180 5177 /
-!! PLOG/1.000E+01 2.41E-73 22.38 -8530.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 288.9%, 1472.3%
-!!BAD EA PLOG/1.000E+02 1.72E-137 36.32 -78690.0/
-PLOG / 1.00E+02 2.43E+31 -5.610 76640 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 59.1%, 303.4%
-
-NAPHC3H4-V=A2-B+A-C3H4 2.43E+31 -5.610 76640
-!! BAD EA PLOG/3.947E-02 6.79E-290 84.89 -129500.0/
-PLOG / 3.95E-02 1.56E+86 -21.610 108200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 1.0%
-PLOG / 1.00E+00 5.50E+81 -19.840 112700 /
-PLOG / 1.00E+00 1.07E+85 -20.240 126100 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.5%
-PLOG / 1.00E+01 1.72E+23 -2.880 79750 /
-PLOG / 1.00E+01 6.49E+20 -3.730 66200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 59.1%, 213.8%
-PLOG / 1.00E+02 5.29E+12 -9.920 13750 /
-PLOG / 1.00E+02 4.55E+37 -6.740 94650 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 33.9%, 167.7%
-
-NAPHC3H4-V=>A2CH2+C2H2 7.69E+23 -3.360 73920 !!
-!REFIT!PLOG / 3.95E-02 -2.82E+85 -21.860 97460 /
-!REFIT!PLOG / 3.95E-02 2.18E+68 -16.680 89740 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.1%, 2.1%
-!REFIT!PLOG / 1.00E+00 -8.76E+53 -12.180 84110 /
-!REFIT!PLOG / 1.00E+00 5.55E+43 -9.100 79380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 3.5%, 7.1%
-!REFIT!PLOG / 1.00E+01 -1.03E+28 -4.710 68590 /
-!REFIT!PLOG / 1.00E+01 3.75E+19 -2.140 64910 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.1%, 73.4%
-PLOG / 3.95E-02 5.00E+47 -14.818 85031 /
-PLOG / 3.95E-02 3.71E+72 -17.647 98840 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=13% @820K
-PLOG / 1.00E+00 4.91E+49 -10.626 89225 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=17% @800K
-PLOG / 1.00E+01 9.02E-11 -0.897 78213 /
-PLOG / 1.00E+01 4.85E+25 -3.724 74722 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=133%, MAX=6028% @500K
-PLOG / 1.00E+02 1.65E+24 -3.170 78210 /
-PLOG / 1.00E+02 7.69E+23 -3.360 73920 / ! FIT BTW. 700 AND 2500 K WITH MAE OF 27.7%, 96.9%
-
-NAPHCCCH3-V+H=NAPHCHCCH2-V+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 9.94E+44 -9.010 30090 /
-PLOG / 3.95E-02 6.00E+29 -4.110 35990 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.6%, 9.6%
-PLOG / 1.00E+00 2.47E+74 -17.260 53280 /
-PLOG / 1.00E+00 1.52E+20 -1.630 21930 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.9%, 2.2%
-PLOG / 1.00E+01 8.80E+42 -7.890 39970 /
-PLOG / 1.00E+01 1.36E+181 -52.950 75590 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 8.0%, 19.7%
-PLOG / 1.00E+02 1.67E+44 -8.060 46950 /
-PLOG / 1.00E+02 4.27E+35 -6.970 28750 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.9%, 12.0%
-
-NAPHCCCH3-V+H=A2C2HB+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 2.22E+62 -14.160 32590 /
-PLOG / 3.95E-02 3.83E+20 -1.640 14340 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 1.1%, 1.8%
-PLOG / 1.00E+00 3.95E+42 -7.880 28610 /
-PLOG / 1.00E+00 3.89E+88 -19.280 108800 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.3%, 22.8%
-PLOG / 1.00E+01 2.67E+41 -7.320 32780 /
-PLOG / 1.00E+01 1.42E+171 -50.110 64410 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 8.9%, 19.8%
-PLOG / 1.00E+02 8.00E+59 -12.370 51330 /
-PLOG / 1.00E+02 3.30E+13 0.470 18100 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.5%, 5.0%
-
-NAPHC3H4-V=NAPHCCCH3-V+H 2.46E+34 -5.980 87200 !!
-!! BAD EA PLOG/3.947E-02 1.01E+38 -19.88 -48060.0/
-PLOG / 3.95E-02 1.30E+77 -19.120 98310 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.8%, 1.9%
-PLOG / 1.00E+00 2.40E+80 -19.720 105700 /
-PLOG / 1.00E+00 1.24E+79 -18.720 116700 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.3%
-!! BAD EA PLOG / 1.00E+01 4.75E+33 -5.930 82770 /
-!! BAD EA PLOG/1.000E+01 1.70E+13 -9.60 -4167.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 28.1%, 78.5%
-PLOG / 1.00E+02 1.13E+07 -9.030 1222 /
-PLOG / 1.00E+02 2.46E+34 -5.980 87200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 27.0%, 135.1%
-
-NAPHC3H4-V=NAPHCHCCH2-V+H 2.14E+37 -6.450 82110 !!
-PLOG / 3.95E-02 1.04E+65 -15.220 86670 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 2.6%, 4.8%
-PLOG / 1.00E+00 4.18E+37 -6.940 74380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 6.5%, 11.9%
-PLOG / 1.00E+01 2.48E+13 -0.090 57210 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 37.1%, 107.3%
-PLOG / 1.00E+02 1.18E+15 -0.480 59370 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.0%, 66.3%
-
-NAPHC3H4-V=NAPHCH2CCH-V+H 2.07E+33 -5.460 92600
-!REFIT!PLOG / 3.95E-02 -1.22E+91 -24.160 147000 /
-!REFIT!PLOG / 3.95E-02 1.66E+76 -18.590 103900 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 5.1%, 8.9%
-!REFIT!PLOG / 1.00E+00 -2.72E+62 -14.420 94520 /
-!REFIT!PLOG / 1.00E+00 8.20E+50 -10.940 89190 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 4.3%, 7.8%
-PLOG / 3.95E-02 2.54E+64 -15.217 96246 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=17% @800K
-PLOG / 1.00E+00 8.37E+57 -12.758 99701 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=16% @800K
-PLOG / 1.00E+01 1.84E+17 -3.130 58000 /
-PLOG / 1.00E+01 9.76E+54 -11.660 102700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.1%, 5.1%
-PLOG / 1.00E+02 2.07E+33 -5.460 92600 /
-PLOG / 1.00E+02 1.52E+33 -5.600 88570 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 31.5%, 139.0%
-NAPHC3H4-V=A2C2HB+CH3 2.25E+24 -3.070 77780
-PLOG / 3.95E-02 1.45E+65 -18.700 60330 /
-PLOG / 3.95E-02 7.58E+73 -18.060 94590 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 8.95E+55 -12.360 91840 /
-PLOG / 1.00E+00 1.78E+58 -13.210 92120 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.6%, 3.7%
-PLOG / 1.00E+01 2.06E+25 -3.520 74030 /
-PLOG / 1.00E+01 4.56E+23 -4.020 65740 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 44.1%, 182.6%
-PLOG / 1.00E+02 5.52E+36 -6.530 86670 /
-PLOG / 1.00E+02 1.29E+07 -7.740 8591 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.6%, 127.8%
-
-NAPHCHCCH2-V+H=ISOC13H11-V 2.79E+30 -5.390 12020 !! PHENYLALLENE+H=C9H9
-PLOG / 3.95E-02 2.70E+103 -26.450 54870 /
-PLOG / 3.95E-02 1.41E+72 -18.020 30540 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.0%, 5.8%
-PLOG / 1.00E+00 1.56E+85 -20.680 51620 /
-PLOG / 1.00E+00 1.51E+55 -12.700 27360 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 7.3%
-PLOG / 1.00E+01 1.79E+77 -18.070 53070 /
-PLOG / 1.00E+01 7.85E+41 -8.680 24040 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.8%, 11.9%
-PLOG / 1.00E+02 2.03E+50 -10.310 39328 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=8%, MEAN=105%, MAX=3802% @500K
-!REFIT!PLOG / 1.00E+02 -2.32E+64 -14.790 40020 /
-!REFIT!PLOG / 1.00E+02 2.65E+46 -9.360 31890 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.9%, 57.7%
-
-NAPHCH2CCH-V+H=ISOC13H11-V 2.52E+28 -4.260 10400 !! 3-PHENYLPROPYNE+H=C9H9 (W6)
-PLOG / 3.95E-02 3.45E+110 -28.300 58570 /
-PLOG / 3.95E-02 1.44E+64 -15.500 24120 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.6%, 5.6%
-!REFIT!PLOG / 1.00E+00 7.35E+24 -2.880 14760 /
-!REFIT!PLOG / 1.00E+00 -1.13E+44 -8.050 34330 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.7%, 8.4%
-PLOG / 1.00E+00 2.13E+45 -9.480 20719 /
-PLOG / 1.00E+00 3.27E+85 -20.715 48549 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=13% @1790K
-PLOG / 1.00E+01 1.33E+76 -17.700 48690 /
-PLOG / 1.00E+01 4.49E+43 -9.080 21710 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.4%, 12.6%
-PLOG / 1.00E+02 3.51E+59 -12.800 43270 /
-PLOG / 1.00E+02 1.15E+52 -12.000 24920 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 11.6%, 47.8%
-
-A2C2HB+CH3=ISOC13H11-V 8.15E+39 -7.240 44240
-PLOG / 3.95E-02 1.03E+97 -24.510 62050 /
-PLOG / 3.95E-02 6.22E+63 -15.450 36140 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.7%, 5.6%
-PLOG / 1.00E+00 4.74E+44 -9.174 34505 /
-PLOG / 1.00E+00 2.48E+73 -17.255 55144 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=6% @1800K
-!REFIT!PLOG / 1.00E+00 8.88E+26 -3.560 28590 /
-!REFIT!PLOG / 1.00E+00 -2.03E+44 -8.240 46480 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 14.3%
-PLOG / 1.00E+01 1.17E+63 -14.050 52400 /
-!!! PLOG/1.000E+01 9.40E+32 -13.59 -15930.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.9%, 14.2%
-PLOG / 1.00E+02 2.14E+52 -10.702 53427 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=7%, MEAN=49%, MAX=1649% @500K
-!REFIT!PLOG / 1.00E+02 -5.06E+69 -16.210 56120 /
-!REFIT!PLOG / 1.00E+02 2.54E+48 -9.720 46870 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 16.7%, 46.6%
-
-NAPHCH2CCH-V+H=A2C2HB+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 4.13E+67 -15.220 45740 /
-PLOG / 3.95E-02 1.65E+191 -55.530 77640 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.4%, 15.7%
-PLOG / 1.00E+00 5.80E+84 -19.720 68460 /
-PLOG / 1.00E+00 2.03E+50 -10.370 40550 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.8%, 8.3%
-PLOG / 1.00E+01 2.73E+73 -16.320 68430 /
-PLOG / 1.00E+01 4.60E+48 -9.980 46080 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.2%, 9.6%
-PLOG / 1.00E+02 3.75E+30 -4.790 45110 /
-PLOG / 1.00E+02 1.27E+74 -16.260 81020 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 7.1%, 16.4%
-
-A2C2HB+CH3=>A2CYC5+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 5.45E+44 -8.940 43600 /
-PLOG / 3.95E-02 4.52E+190 -56.260 84840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.9%, 15.4%
-PLOG / 1.00E+00 4.37E+40 -7.540 50240 /
-PLOG / 1.00E+00 8.28E+73 -19.500 51580 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.2%, 11.2%
-PLOG / 1.00E+01 1.34E+40 -7.250 58570 /
-PLOG / 1.00E+01 4.67E+57 -14.320 51840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.5%, 6.3%
-PLOG / 1.00E+02 1.83E+153 -43.730 97260 /
-PLOG / 1.00E+02 1.43E+32 -4.970 62340 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 6.6%, 22.3%
-
-NAPHC3H4-V=>A2CYC5+H 7.00E+12 0.000 31300 !!
-!!PLOG / 3.95E-02 4.53E+43 -9.550 51270 /
-!!PLOG / 3.95E-02 4.21E+02 -10.870 -108500 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 0.9%
-!!PLOG / 1.00E+00 3.75E+140 -35.040 167400 /
-!!PLOG / 1.00E+00 2.39E+45 -9.800 56170 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.5%, 5.3%
-!!PLOG / 1.00E+01 2.36E+29 -5.110 49770 /
-!!PLOG / 1.00E+01 1.70E+32 -6.070 49990 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.5%, 81.6%
-!!PLOG / 1.00E+02 2.47E+30 -5.210 54090 /
-!!PLOG / 1.00E+02 2.53E+10 -8.510 -11670 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.3%, 72.7%
-
-!!PLOG/3.947E-02 4.53E+43 -9.55 51270.0/
-!!PLOG/3.947E-02 4.21E+02 -10.87 -108500.0/ ! fit btw. 800 and 1650 K with MAE of 0.3%, 0.9%
-PLOG/3.947E-02 1.27E+42 -9.11 50180.0/ ! fit btw. 800 and 1650 K with MAE of 0.8%, 2.4%
-!!PLOG/1.000E+00 3.75E+140 -35.04 167400.0/
-!!PLOG/1.000E+00 2.39E+45 -9.80 56170.0/ ! fit btw. 800 and 2000 K with MAE of 1.5%, 5.3%
-PLOG/1.000E+00 2.83E+37 -7.50 51480.0/ ! fit btw. 800 and 2000 K with MAE of 3.0%, 8.2%
-PLOG/1.000E+01 2.36E+29 -5.11 49770.0/
-PLOG/1.000E+01 1.70E+32 -6.07 49990.0/ ! fit btw. 500 and 2500 K with MAE of 20.5%, 81.6%
-!!PLOG/1.000E+02 2.47E+30 -5.21 54090.0/
-!!PLOG/1.000E+02 2.53E+10 -8.51 -11670.0/ ! fit btw. 500 and 2500 K with MAE of 17.3%, 72.7%
-PLOG/1.000E+02 1.07E+28 -4.55 52400.0/ ! avoid large negative activation energy, fit btw. 500 and 2500 K with MAE of 21.1%, 72.4%
-
-A2R5-1C2H+O=>HCCO+A2R5-1 2.96E+09 1.280 2472 !! KUKKADAPU1@LLNL.GOV MODIFICATION_SAME AS C2H2+O
-A2R5-2C2H+O=>HCCO+A2R5-2 2.96E+09 1.280 2472 !! KUKKADAPU1@LLNL.GOV MODIFICATION_SAME AS C2H2+O
-A2R5-2C2H+O=>HCCO+A2R5X 2.96E+09 1.280 2472 !! KUKKADAPU1@LLNL.GOV MODIFICATION_SAME AS C2H2+O
-A2DIR5+OH=>A2R5+HCCO 1.76E+02 3.250 5590
-
-NAPHCHCCH2-1=A2CYC5 2.17E+31 -5.050 78000
-PLOG / 3.95E-02 2.16E+113 -28.700 129000 / !!
-PLOG / 3.95E-02 4.12E+50 -11.600 79200 / !!
-PLOG / 1.00E+00 4.85E+101 -24.900 131000 / !!
-PLOG / 1.00E+00 9.35E+37 -7.580 75000 / !!
-PLOG / 1.00E+01 2.91E+02 2.080 51200 / !!
-PLOG / 1.00E+01 9.81E+43 -8.730 85200 / !!
-!!PLOG / 1.00E+02 2.17E+31 -5.050 78000 / !!
-!!PLOG / 1.00E+02 1.81E-03 -6.110 -10100 / !!
-
-NAPHCH2CCH-1=A2CYC5 2.19E+49 -9.004 74340
-PLOG / 3.95E-02 9.24E+112 -28.800 129000 / !!
-PLOG / 3.95E-02 2.13E+51 -11.900 79900 / !!
-PLOG / 1.00E+00 1.16E+101 -24.800 130000 / !!
-PLOG / 1.00E+00 3.53E+37 -7.560 75400 / !!
-PLOG / 1.00E+01 3.61E+89 -21.200 129000 / !!
-PLOG / 1.00E+01 1.11E+30 -5.210 72700 / !!
-PLOG / 1.00E+02 6.02E+58 -12.500 107000 / !!
-PLOG / 1.00E+02 3.87E+20 -2.330 68800 / !!
-
-NAPHCHCCH2-V=A2CYC5 2.17E+31 -5.050 78000
-PLOG / 3.95E-02 2.16E+113 -28.700 129000 / !!
-PLOG / 3.95E-02 4.12E+50 -11.600 79200 / !!
-PLOG / 1.00E+00 4.85E+101 -24.900 131000 / !!
-PLOG / 1.00E+00 9.35E+37 -7.580 75000 / !!
-PLOG / 1.00E+01 2.91E+02 2.080 51200 / !!
-PLOG / 1.00E+01 9.81E+43 -8.730 85200 / !!
-!!PLOG / 1.00E+02 2.17E+31 -5.050 78000 / !!
-!!PLOG / 1.00E+02 1.81E-03 -6.110 -10100 / !!
-
-NAPHCH2CCH-V=A2CYC5 2.19E+49 -9.004 74340
-PLOG / 3.95E-02 9.24E+112 -28.800 129000 / !!
-PLOG / 3.95E-02 2.13E+51 -11.900 79900 / !!
-PLOG / 1.00E+00 1.16E+101 -24.800 130000 / !!
-PLOG / 1.00E+00 3.53E+37 -7.560 75400 / !!
-PLOG / 1.00E+01 3.61E+89 -21.200 129000 / !!
-PLOG / 1.00E+01 1.11E+30 -5.210 72700 / !!
-PLOG / 1.00E+02 6.02E+58 -12.500 107000 / !!
-PLOG / 1.00E+02 3.87E+20 -2.330 68800 / !!
-
-NAPHCHCCH2-V=A2CYC5-L 2.17E+31 -5.050 78000
-PLOG / 3.95E-02 2.16E+113 -28.700 129000 / !!
-PLOG / 3.95E-02 4.12E+50 -11.600 79200 / !!
-PLOG / 1.00E+00 4.85E+101 -24.900 131000 / !!
-PLOG / 1.00E+00 9.35E+37 -7.580 75000 / !!
-PLOG / 1.00E+01 2.91E+02 2.080 51200 / !!
-PLOG / 1.00E+01 9.81E+43 -8.730 85200 / !!
-!!PLOG / 1.00E+02 2.17E+31 -5.050 78000 / !!!!
-!!PLOG / 1.00E+02 1.81E-03 -6.110 -10100 / !!
-
-NAPHCH2CCH-V=A2CYC5-L 2.19E+49 -9.004 74340
-PLOG / 3.95E-02 9.24E+112 -28.800 129000 / !!
-PLOG / 3.95E-02 2.13E+51 -11.900 79900 / !!
-PLOG / 1.00E+00 1.16E+101 -24.800 130000 / !!
-PLOG / 1.00E+00 3.53E+37 -7.560 75400 / !!
-PLOG / 1.00E+01 3.61E+89 -21.200 129000 / !!
-PLOG / 1.00E+01 1.11E+30 -5.210 72700 / !!
-PLOG / 1.00E+02 6.02E+58 -12.500 107000 / !!
-PLOG / 1.00E+02 3.87E+20 -2.330 68800 / !!
-
-
-C10H6-12+C3H3=>A2CYC5R 3.06E+25 -3.550 11100 !! RATES FROM MATSUGI AND MIYOSHI_PCCP 14 (2012),9722-9728
-PLOG / 1.32E-02 7.46E+100 -25.100 61500 /
-PLOG / 1.32E-01 5.59E+79 -18.900 49000 /
-PLOG / 1.00E+00 3.57E+58 -12.900 34900 /
-PLOG / 1.00E+01 5.62E+37 -6.990 20100 /
-PLOG / 1.00E+02 3.06E+25 -3.550 11100 /
-!!
-C10H6-23+C3H3=>A2CYC5R-L 3.06E+25 -3.550 11100 !! RATES FROM MATSUGI AND MIYOSHI_PCCP 14 (2012),9722-9728
-PLOG / 1.32E-02 7.46E+100 -25.100 61500 /
-PLOG / 1.32E-01 5.59E+79 -18.900 49000 /
-PLOG / 1.00E+00 3.57E+58 -12.900 34900 /
-PLOG / 1.00E+01 5.62E+37 -6.990 20100 /
-PLOG / 1.00E+02 3.06E+25 -3.550 11100 / !!
-
-A2R5CHCCH2-1=>CYC5A2R5 2.17E+31 -5.050 78000
-PLOG / 3.95E-02 2.16E+113 -28.700 129000 / !!
-PLOG / 3.95E-02 4.12E+50 -11.600 79200 / !!
-PLOG / 1.00E+00 4.85E+101 -24.900 131000 / !!
-PLOG / 1.00E+00 9.35E+37 -7.580 75000 / !!
-PLOG / 1.00E+01 2.91E+02 2.080 51200 / !!
-PLOG / 1.00E+01 9.81E+43 -8.730 85200 / !!
-!!PLOG / 1.00E+02 2.17E+31 -5.050 78000 / !!
-!!PLOG / 1.00E+02 1.81E-03 -6.110 -10100 / !!
-
-A2R5CH2CCH-1=>CYC5A2R5 2.19E+49 -9.004 74340
-PLOG / 3.95E-02 9.24E+112 -28.800 129000 / !!
-PLOG / 3.95E-02 2.13E+51 -11.900 79900 / !!
-PLOG / 1.00E+00 1.16E+101 -24.800 130000 / !!
-PLOG / 1.00E+00 3.53E+37 -7.560 75400 / !!
-PLOG / 1.00E+01 3.61E+89 -21.200 129000 / !!
-PLOG / 1.00E+01 1.11E+30 -5.210 72700 / !!
-PLOG / 1.00E+02 6.02E+58 -12.500 107000 / !!
-PLOG / 1.00E+02 3.87E+20 -2.330 68800 / !!
-
-A2R5CHCCH2-2=>CYC5A2R5 2.17E+31 -5.050 78000
-PLOG / 3.95E-02 2.16E+113 -28.700 129000 / !!
-PLOG / 3.95E-02 4.12E+50 -11.600 79200 / !!
-PLOG / 1.00E+00 4.85E+101 -24.900 131000 / !!
-PLOG / 1.00E+00 9.35E+37 -7.580 75000 / !!
-PLOG / 1.00E+01 2.91E+02 2.080 51200 / !!
-PLOG / 1.00E+01 9.81E+43 -8.730 85200 / !!
-!!PLOG / 1.00E+02 2.17E+31 -5.050 78000 / !!
-!!PLOG / 1.00E+02 1.81E-03 -6.110 -10100 / !!
-
-A2R5CH2CCH-2=>CYC5A2R5 2.19E+49 -9.004 74340
-PLOG / 3.95E-02 9.24E+112 -28.800 129000 / !!
-PLOG / 3.95E-02 2.13E+51 -11.900 79900 / !!
-PLOG / 1.00E+00 1.16E+101 -24.800 130000 / !!
-PLOG / 1.00E+00 3.53E+37 -7.560 75400 / !!
-PLOG / 1.00E+01 3.61E+89 -21.200 129000 / !!
-PLOG / 1.00E+01 1.11E+30 -5.210 72700 / !!
-PLOG / 1.00E+02 6.02E+58 -12.500 107000 / !!
-PLOG / 1.00E+02 3.87E+20 -2.330 68800 / !!
-
-A2R5CHCCH2-3=>CYC5A2R5 2.17E+31 -5.050 78000
-PLOG / 3.95E-02 2.16E+113 -28.700 129000 / !!
-PLOG / 3.95E-02 4.12E+50 -11.600 79200 / !!
-PLOG / 1.00E+00 4.85E+101 -24.900 131000 / !!
-PLOG / 1.00E+00 9.35E+37 -7.580 75000 / !!
-PLOG / 1.00E+01 2.91E+02 2.080 51200 / !!
-PLOG / 1.00E+01 9.81E+43 -8.730 85200 / !!
-!!PLOG / 1.00E+02 2.17E+31 -5.050 78000 / !!
-!!PLOG / 1.00E+02 1.81E-03 -6.110 -10100 / !!
-
-A2R5CH2CCH-3=>CYC5A2R5 2.19E+49 -9.004 74340
-PLOG / 3.95E-02 9.24E+112 -28.800 129000 / !!
-PLOG / 3.95E-02 2.13E+51 -11.900 79900 / !!
-PLOG / 1.00E+00 1.16E+101 -24.800 130000 / !!
-PLOG / 1.00E+00 3.53E+37 -7.560 75400 / !!
-PLOG / 1.00E+01 3.61E+89 -21.200 129000 / !!
-PLOG / 1.00E+01 1.11E+30 -5.210 72700 / !!
-PLOG / 1.00E+02 6.02E+58 -12.500 107000 / !!
-PLOG / 1.00E+02 3.87E+20 -2.330 68800 / !!
-
-CH3C9H6+CH3=>A2CH3+H+H 2.46E+105 -27.028 47902 !ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689
-PLOG / 3.95E-02 3.90E+61 -14.649 19657 / !REFIT, 500-1500K; REFIT ABS ERROR: MEDIAN=17%, MEAN=18%, MAX=79% @500K
-PLOG / 1.00E+00 7.83E+60 -14.216 21679 / !REFIT, 500-1750K; REFIT ABS ERROR: MEDIAN=33%, MEAN=48%, MAX=341% @500K
-!REFIT!PLOG / 1.00E+00 1.19E+12 0.410 -1170 / !!
-!REFIT!PLOG / 1.00E+00 -1.67E+49 -9.650 35100 / !!
-PLOG / 1.00E+01 4.74E+37 -7.258 10816 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=22%, MEAN=25%, MAX=119% @500K
-!REFIT!PLOG / 1.00E+01 1.23E+08 1.620 -2830 / !!
-!REFIT!PLOG / 1.00E+01 -2.70E+34 -5.390 26400 / !!
-PLOG / 1.00E+02 1.46E+77 -18.000 47500 / !!
-PLOG / 1.00E+02 2.51E+28 -4.640 5010 / !!
-
-A1CH3-+C3H3=CH3C6H4CH2CCH 9.64E+19 -1.940 2460
-PLOG / 3.95E-02 2.04E+103 -25.800 57400 / !!
-PLOG / 3.95E-02 1.78E+48 -10.700 12800 / !!
-PLOG / 1.00E+00 1.26E+81 -19.100 49100 / !!
-PLOG / 1.00E+00 1.89E+32 -5.750 7070 / !!
-PLOG / 1.00E+01 6.69E+75 -17.300 50400 / !!
-PLOG / 1.00E+01 2.21E+27 -4.200 5390 / !!
-PLOG / 1.00E+02 2.06E+52 -10.700 34800 / !!
-PLOG / 1.00E+02 9.64E+19 -1.940 2460 / !!
-
-A1CH3-+C3H3=CH3C6H4CHCCH2 9.64E+19 -1.940 2460
-PLOG / 3.95E-02 7.05E+105 -26.600 57900 / !!
-PLOG / 3.95E-02 2.15E+51 -11.700 14100 / !!
-PLOG / 1.00E+00 2.87E+96 -23.400 60400 / !!
-PLOG / 1.00E+00 1.66E+39 -7.890 10100 / !!
-PLOG / 1.00E+01 2.70E+87 -20.500 59600 / !!
-PLOG / 1.00E+01 5.97E+32 -5.870 7880 / !!
-PLOG / 1.00E+02 5.31E+66 -14.600 47400 / !!
-PLOG / 1.00E+02 6.18E+23 -3.120 4320 / !!
-
-A1CH3-+C3H3=CH3C9H7 9.64E+49 -9.820 53600
-PLOG / 3.95E-02 1.13E+58 -13.900 25100 / !!
-PLOG / 3.95E-02 1.28E+116 -29.700 69700 / !!
-!! BAD EA PLOG / 1.00E+00 6.44E-60 1.91E+01 -4.12E+04 /!!
-PLOG / 1.00E+00 1.42E+68 -15.600 47100 / !!
-!!PLOG / 1.00E+01 -4.24E-08 5.51E+00 -5.01E+03 /!!
-!!PLOG / 1.00E+01 1.05E-19 9.11E+00 -9.43E+03 /!!
-PLOG / 1.00E+02 4.85E-12 6.580 -636 / !!
-PLOG / 1.00E+02 9.64E+49 -9.820 53600 / !!
-
-
-A1CH3-+C3H3=CH3C9H6+H 2.19E+49 -9.000 74300
-!! BAD FIT PLOG / 3.95E-02 -3.75E+77 -1.84E+01 4.54E+04 /!!
-!! BAD FIT PLOG / 3.95E-02 3.89E+56 -1.20E+01 3.67E+04 /!!
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-
-CH3C6H4CH2CCH=CH3C9H7 2.19E+49 -9.004 74340
-PLOG / 3.95E-02 9.24E+112 -28.800 129000 / !!
-PLOG / 3.95E-02 2.13E+51 -11.900 79900 / !!
-PLOG / 1.00E+00 1.16E+101 -24.800 130000 / !!
-PLOG / 1.00E+00 3.53E+37 -7.560 75400 / !!
-PLOG / 1.00E+01 3.61E+89 -21.200 129000 / !!
-PLOG / 1.00E+01 1.11E+30 -5.210 72700 / !!
-PLOG / 1.00E+02 6.02E+58 -12.500 107000 / !!
-PLOG / 1.00E+02 3.87E+20 -2.330 68800 / !!
-
-CH3C6H4CH2CCH=CH3C9H6+H 1.13E+43 -8.830 91700
-PLOG / 3.95E-02 7.21E+32 -5.880 85500 / !!
-PLOG / 3.95E-02 5.88E+100 -24.500 137000 / !!
-PLOG / 1.00E+00 1.45E+14 -0.312 80400 / !!
-PLOG / 1.00E+00 1.48E+92 -21.500 144000 / !!
-PLOG / 1.00E+01 2.72E+03 2.800 77400 / !!
-PLOG / 1.00E+01 2.63E+82 -18.500 147000 / !!
-PLOG / 1.00E+02 1.14E+33 -4.700 115000 / !!
-PLOG / 1.00E+02 5.51E-18 8.860 69900 / !!
-
-CH3C6H4CHCCH2=CH3C9H7 2.17E+31 -5.050 78000
-PLOG / 3.95E-02 2.16E+113 -28.700 129000 / !!
-PLOG / 3.95E-02 4.12E+50 -11.600 79200 / !!
-PLOG / 1.00E+00 4.85E+101 -24.900 131000 / !!
-PLOG / 1.00E+00 9.35E+37 -7.580 75000 / !!
-PLOG / 1.00E+01 2.91E+02 2.080 51200 / !!
-PLOG / 1.00E+01 9.81E+43 -8.730 85200 / !!
-!!PLOG / 1.00E+02 2.17E+31 -5.050 78000 / !!
-!!PLOG / 1.00E+02 1.81E-03 -6.110 -10100 / !!
-
-CH3C6H4CHCCH2=CH3C9H6+H 4.10E-19 9.450 68800
-PLOG / 3.95E-02 1.68E+29 -4.660 85300 / !!
-PLOG / 3.95E-02 6.56E+102 -24.800 141000 / !!500-2000K
-PLOG / 1.00E+00 1.58E+15 -0.518 81600 / !!
-PLOG / 1.00E+00 1.55E+95 -22.300 147000 / !!500-2000K
-PLOG / 1.00E+01 1.44E+05 2.380 78800 / !!
-PLOG / 1.00E+01 6.14E+84 -19.100 149000 / !!500-2000K
-PLOG / 1.00E+02 7.08E+51 -11.156 111063 /
-PLOG / 1.00E+02 7.61E-09 6.741 81645 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=2%, MEAN=21%, MAX=1354% @500K
-!REFIT!PLOG / 1.00E+02 -6.04E-09 6.260 72400 / !!
-!REFIT!PLOG / 1.00E+02 4.10E-19 9.450 68800 / !!500-2000K
-
-A1CH3-+A-C3H4=CH3C6H4CH2CCH+H 1.00E+00 0.000 0 !! 3-PHENYLPROPYNE+H (P4)
-PLOG / 3.95E-02 1.22E+37 -6.400 32330 / !!A*2
-PLOG / 3.95E-02 2.04E+91 -24.800 39400 / !!A*2 FIT BTW. 500 AND 2500 K WITH MAE OF 5.30% 11.20%
-PLOG / 1.00E+00 6.28E+70 -15.630 65030 / !!A*2
-PLOG / 1.00E+00 2.24E+16 -0.660 18920 / !!A*2 FIT BTW. 500 AND 2500 K WITH MAE OF 2.30% 8.20%
-PLOG / 1.00E+01 2.60E+29 -4.110 32700 / !!A*2
-PLOG / 1.00E+01 6.96E+16 -1.150 19210 / !!A*2 FIT BTW. 500 AND 2500 K WITH MAE OF 4.50% 9.40%
-PLOG / 1.00E+02 1.58E+32 -4.800 38710 / !!A*2
-PLOG / 1.00E+02 7.28E+08 1.160 17410 / !!A*2 FIT BTW. 500 AND 2500 K WITH MAE OF 2.10% 4.60%
-
-A1CH3-+P-C3H4=CH3C6H4CHCCH2+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 3.62E+35 -6.470 22610 / !! A*2, KUKKADAPU1@LLNL.GOV
-PLOG / 3.95E-02 5.68E+29 -4.250 33130 / !! A*2, KUKKADAPU1@LLNL.GOV
-PLOG / 1.00E+00 6.20E+72 -17.030 50020 / !! A*2, KUKKADAPU1@LLNL.GOV
-PLOG / 1.00E+00 2.46E+19 -1.540 19050 / !! A*2, KUKKADAPU1@LLNL.GOV
-PLOG / 1.00E+01 1.97E+38 -6.720 34910 / !! A*2, KUKKADAPU1@LLNL.GOV
-PLOG / 1.00E+01 2.78E+142 -41.040 59060 / !! A*2, KUKKADAPU1@LLNL.GOV
-PLOG / 1.00E+02 3.06E+41 -7.420 43220 / !! A*2, KUKKADAPU1@LLNL.GOV
-PLOG / 1.00E+02 1.21E+33 -6.410 24950 / !! A*2, KUKKADAPU1@LLNL.GOV
-
-METHYLINDENE-2+O2=METHYLINDENYL-2+HO2 2.44E+13 0.000 37334 !! A*EXP(-2) FOR ALLYLIC, A=DEG*9E+13, E=DH298+2RT, T=1000K
-METHYLINDENE-2+H=METHYLINDENYL-2+H2 8.59E+07 1.847 3337 !! TABLE 6 ROBINSON CNF 158 (2011) 666-686
-METHYLINDENE-2+O=METHYLINDENYL-2+OH 9.56E+01 3.374 174 !! A*2(DEG)/3 AS C3H6+O=A-C3H5+OH LEONORI J.PHYS.CHEM.C 119 (2015) 14632-14652
-METHYLINDENE-2+OH=METHYLINDENYL-2+H2O 2.02E+06 2.200 -437 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-METHYLINDENE-2+HO2=METHYLINDENYL-2+H2O2 3.91E-01 3.968 11702 !! AS C4H8X1+HO2=C4H71X3+H2O2 ZADOR JPCA 115 (2011) 10218-10225
-METHYLINDENE-2+CH3=METHYLINDENYL-2+CH4 1.18E+03 2.900 5060 !! TABLE 1 WANG PHYS.CHEM.CHEM.PHYS. 17 (2015) 6255-6273METHYLINDENE-2+HO2=METHYLINDENYL-2+H2O2
-
-METHYLINDENE-2+HCO=METHYLINDENYL-2+CH2O 1.88E+11 0.000 13348 !! ESTIMATE
-METHYLINDENE-2+C2H3=METHYLINDENYL-2+C2H4 3.21E+10 0.000 0 !! ESTIMATE
-METHYLINDENE-2+A-C3H5=METHYLINDENYL-2+C3H6 1.91E+02 3.140 11500 !! TABLE 3 WANG PHYS.CHEM.CHEM.PHYS. 17 (2015) 6255-6273
-METHYLINDENE-2+N-C4H3=METHYLINDENYL-2+C4H4 2.15E+11 0.000 0 !! ESTIMATE
-METHYLINDENE-2+C5H7=METHYLINDENYL-2+CYC5H8 2.20E+12 0.000 14105 !! ESTIMATE, A*2, E-1.4KCAL/MOL
-DUPLICATE
-METHYLINDENE-2+C5H7=METHYLINDENYL-2+CYC5H8 1.34E+11 0.000 7139 !! ESTIMATE
-DUPLICATE
-METHYLINDENE-2+C3H3=METHYLINDENYL-2+A-C3H4 5.53E+10 0.000 10510 !! ESTIMATE, E-1.4KCAL/MOL
-METHYLINDENE-2+C3H3=METHYLINDENYL-2+P-C3H4 1.25E+11 0.000 9660 !! ESTIMATE, E-1.4KCAL/MOL
-METHYLINDENE-2+N-C4H5=METHYLINDENYL-2+C4H6 1.66E+10 0.000 0 !! ESTIMATE, A*2
-METHYLINDENE-2+I-C4H5=METHYLINDENYL-2+C4H6 3.68E+10 0.000 4524 !! ESTIMATE
-
-
-C9H7+CH3=METHYLINDENYL-1+H 5.40E+44 -8.266 44134 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689
-PLOG/ 4.00E-02 7.288E+39 -7.568E+00 3.336E+04 / !!
-PLOG/ 4.00E-02 9.546E+126 -2.971E+01 1.672E+05 / !!
-PLOG/ 1.00E+00 7.348E+43 -8.407E+00 4.308E+04 / !!
-PLOG/ 1.00E+00 2.351E+163 -4.771E+01 7.109E+04 / !!
-PLOG/ 1.00E+01 4.999E+41 -7.640E+00 4.667E+04 / !!
-PLOG/ 1.00E+01 6.023E-37 0.000E+00 0.000E+00 / !!
-PLOG/ 1.00E+02 2.722E+02 3.034E+00 2.086E+04 / !!
-PLOG/ 1.00E+02 4.662E+56 -1.155E+01 6.680E+04 / !!
-
-METHYLINDENE-1=METHYLINDENYL-1+H 6.050E+09 1.802E+00 7.391E+04
-PLOG / 4.00E-02 1.44E+128 -33.400 133700 / !!
-PLOG / 1.00E+00 4.24E+106 -26.560 127900 / !!
-PLOG / 1.00E+01 1.16E+47 -9.378 91187 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=26%, MEAN=31%, MAX=171% @500K
-PLOG / 1.00E+02 1.54E+24 -2.872 77861 /
-PLOG / 1.00E+02 1.06E+62 -13.314 106194 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=8%, MEAN=9%, MAX=35% @2000K
-!REFIT!PLOG / 1.00E+01 1.24E+12 1.099 74880 / !!
-!REFIT!PLOG / 1.00E+01 -2.83E+52 -9.779 115800 / !!500-1800K
-!REFIT!PLOG / 1.00E+02 6.05E+09 1.802 73910 / !!
-!REFIT!PLOG / 1.00E+02 -8.12E+33 -4.561 102800 / !!500-2000K
-
-METHYLINDENYL-1=A2+H 3.000E+12 0.000 50400.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-PLOG/3.947E-02 5.96E+96 -24.34 98890.0/
-PLOG/3.947E-02 5.56E+59 -14.28 69460.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.0%, 3.7%
-PLOG/1.000E+00 3.41E+77 -18.39 92580.0/
-PLOG/1.000E+00 4.47E+56 -12.87 74200.0/ ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.5%, 6.0%
-PLOG/1.000E+01 3.06E+74 -17.17 96450.0/
-PLOG/1.000E+01 1.68E+51 -11.13 76410.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 4.7%, 11.6%
-PLOG/1.000E+02 3.55E+65 -14.22 100500.0/
-PLOG/1.000E+02 9.29E+38 -7.43 76460.0/ ! FIT BTW. 500 AND 2250 K WITH MAE OF 11.2%, 34.5%
-
-METHYLINDENYL-1=CH2-1-INDAN-3-YL 3.00E+12 0.000 50400 !! DUBNIKOVA JPCA 106 (2002) 8173-8183
-
-RCYC5A2R5+CH3=MECYC5A2R5 2.46E+105 -27.028 47902 !ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689
-PLOG / 3.95E-02 3.90E+61 -14.649 19657 / !REFIT, 500-1500K; REFIT ABS ERROR: MEDIAN=17%, MEAN=18%, MAX=79% @500K
-PLOG / 1.00E+00 7.83E+60 -14.216 21679 / !REFIT, 500-1750K; REFIT ABS ERROR: MEDIAN=33%, MEAN=48%, MAX=341% @500K
-!REFIT!PLOG / 1.00E+00 1.19E+12 0.410 -1170 / !!
-!REFIT!PLOG / 1.00E+00 -1.67E+49 -9.650 35100 / !!
-PLOG / 1.00E+01 4.74E+37 -7.258 10816 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=22%, MEAN=25%, MAX=119% @500K
-!REFIT!PLOG / 1.00E+01 1.23E+08 1.620 -2830 / !!
-!REFIT!PLOG / 1.00E+01 -2.70E+34 -5.390 26400 / !!
-PLOG / 1.00E+02 1.46E+77 -18.000 47500 / !!
-PLOG / 1.00E+02 2.51E+28 -4.640 5010 / !!
-
-RCYC5A2R5+CH3=CYC5A2R5-2ME 9.40E+30 -5.434 9371
-PLOG / 4.00E-02 1.72E+113 -29.110 60250 / !!
-PLOG / 4.00E-02 3.13E+46 -10.610 10730 / !!
-PLOG / 1.00E+00 5.86E+95 -23.610 56760 / !!
-PLOG / 1.00E+00 5.56E+35 -7.200 7217 / !!
-PLOG / 1.00E+01 4.96E+91 -22.080 61100 / !!
-PLOG / 1.00E+01 1.15E+32 -5.918 7179 / !!
-PLOG / 1.00E+02 3.54E+58 -12.740 37220 / !!
-PLOG / 1.00E+02 9.40E+30 -5.434 9371 / !!
-
-RCYC5A2R5+CH3=RMECYC5A2R5+H 5.40E+44 -8.266 44134 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689
-PLOG / 4.00E-02 7.29E+39 -7.568 33360 / !!
-PLOG / 4.00E-02 9.55E+126 -29.710 167200 / !!
-PLOG / 1.00E+00 7.35E+43 -8.407 43080 / !!
-PLOG / 1.00E+00 2.35E+163 -47.710 71090 / !!
-PLOG / 1.00E+01 5.00E+41 -7.640 46670 / !!
-PLOG / 1.00E+01 6.02E-37 0.000 0 / !!
-PLOG / 1.00E+02 2.72E+02 3.034 20860 / !!
-PLOG / 1.00E+02 4.66E+56 -11.550 66800 / !!
-
-RCYC5A2R5+CH3=CYC5A2R5-2MER+H 1.66E+114 3.578 18345
-PLOG / 4.00E-02 2.55E+35 -5.983 37960 / !!
-PLOG / 4.00E-02 6.02E-37 0.000 0 / !!
-PLOG / 1.00E+00 7.35E-05 4.954 13430 / !!
-PLOG / 1.00E+00 2.42E+60 -12.740 63870 / !!
-PLOG / 1.00E+01 6.93E+62 -13.190 73420 / !!
-PLOG / 1.00E+01 1.50E-02 4.303 15070 / !!
-PLOG / 1.00E+02 1.33E+39 -6.683 56600 / !!
-PLOG / 1.00E+02 9.70E+00 3.578 18340 / !!
-
-MECYC5A2R5=CYC5A2R5-2ME 4.46E+36 -6.901 69900 !
-PLOG / 3.95E-02 1.36E+119 -30.880 116000 / !!
-PLOG / 1.00E+00 8.16E+115 -29.310 125000 / !!
-PLOG / 1.00E+00 2.66E+74 -18.400 83900 / !!800-1750K
-PLOG / 1.00E+01 1.32E+56 -12.343 82123 / !REFIT, 800-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=30% @800K
-!REFIT!PLOG / 1.00E+01 -3.11E+56 -12.840 72900 / !!
-!REFIT!PLOG / 1.00E+01 1.11E+46 -9.705 67900 / !!800-1800K
-PLOG / 1.00E+02 2.98E+75 -17.470 103000 / !!
-PLOG / 1.00E+02 4.46E+36 -6.901 69900 / !!500-2000K
-
-MECYC5A2R5=RMECYC5A2R5+H 6.05E+09 1.802 73910
-PLOG / 4.00E-02 1.44E+126 -33.400 133700 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit !!
-PLOG / 1.00E+00 4.24E+104 -26.560 127900 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit !!
-PLOG / 1.00E+01 1.16E+45 -9.378 91187 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=26%, MEAN=31%, MAX=171% @500K
-PLOG / 1.00E+02 1.54E+22 -2.872 77861 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit
-PLOG / 1.00E+02 1.06E+60 -13.314 106194 / !! A*0.01 as the reverse rate coefficient exceeds the collision limit !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=8%, MEAN=9%, MAX=35% @2000K
-!REFIT!PLOG / 1.00E+01 1.24E+12 1.099 74880 / !!
-!REFIT!PLOG / 1.00E+01 -2.83E+52 -9.779 115800 / !!500-1800K
-!REFIT!PLOG / 1.00E+02 6.05E+09 1.802 73910 / !!
-!REFIT!PLOG / 1.00E+02 -8.12E+33 -4.561 102800 / !!500-2000K
-
-MECYC5A2R5=CYC5A2R5-2MER+H 1.28E+28 -4.318 92170
-PLOG / 4.00E-02 3.00E+144 -37.840 159200 / !!
-PLOG / 1.00E+00 3.72E+118 -29.780 153400 / !!
-PLOG / 1.00E+01 4.26E+24 -3.040 91481 /
-PLOG / 1.00E+01 8.10E+13 -11.093 93691 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=20%, MEAN=23%, MAX=102% @500K
-!REFIT!PLOG / 1.00E+01 5.65E-04 5.338 78740 / !!
-!REFIT!PLOG / 1.00E+01 -6.89E+13 0.867 99820 / !!
-PLOG / 1.00E+02 3.75E+65 -14.420 124200 / !!
-PLOG / 1.00E+02 1.28E+28 -4.318 92170 / !!
-
-CYC5A2R5-2ME=RMECYC5A2R5+H 1.18E+90 -20.970 154100
-PLOG / 3.95E-02 3.94E+132 -34.470 151100 / !!
-PLOG / 1.00E+00 1.52E+126 -31.890 160800 / !!
-PLOG / 1.00E+01 4.42E+111 -27.320 160800 / !!
-PLOG / 1.00E+02 1.18E+90 -20.970 154100 / !!
-
-CYC5A2R5-2ME=CYC5A2R5-2MER+H 9.91E+31 -4.909 89840
-PLOG / 3.95E-02 3.38E+125 -32.050 144900 / !!
-PLOG / 1.00E+00 8.86E+105 -25.820 141100 / !!
-PLOG / 1.00E+00 1.28E+47 -9.718 94190 / !!
-PLOG / 1.00E+01 9.64E+90 -21.190 137300 / !!
-PLOG / 1.00E+01 7.79E+38 -7.103 91620 / !!
-PLOG / 1.00E+02 1.95E+67 -14.320 124100 / !!
-PLOG / 1.00E+02 9.91E+31 -4.909 89840 / !!
-
-CYC5A2R5-2MER=>A3R5+H 3.38E+28 -4.540 78560
-PLOG / 3.95E-02 6.49E+61 -13.800 95790 /
-PLOG / 3.95E-02 8.45E+52 -12.380 78580 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 7.7%, 20.2%
-PLOG / 1.00E+00 8.35E+97 -23.390 134400 /
-PLOG / 1.00E+00 6.81E+34 -6.250 76330 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 4.2%, 7.2%
-PLOG / 1.00E+01 4.16E+41 -7.790 86810 /
-PLOG / 1.00E+01 1.72E+34 -6.240 77790 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.6%, 11.4%
-PLOG / 1.00E+02 4.21E+46 -8.950 96470 /
-PLOG / 1.00E+02 3.38E+28 -4.540 78560 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.8%, 11.2%
-DUPLICATE
-
-CYC5A2R5-2MER=>A3R5+H 3.33E+33 -5.060 97760
-!REFIT!PLOG / 3.95E-02 1.14E+02 3.720 63500 /
-!REFIT!PLOG / 3.95E-02 -2.83E+35 -5.280 97520 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.1%, 3.9%
-PLOG / 3.95E-02 3.62E+17 -1.359 67456 /
-PLOG / 3.95E-02 3.67E+61 -13.674 97633 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=8%, MEAN=8%, MAX=17% @1800K
-PLOG / 1.00E+00 7.31E+80 -18.600 120500 /
-PLOG / 1.00E+00 3.89E+28 -4.450 73850 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 6.4%, 10.2%
-PLOG / 1.00E+01 1.33E+67 -14.520 115000 /
-PLOG / 1.00E+01 5.05E+22 -2.620 71700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.9%, 9.7%
-PLOG / 1.00E+02 1.31E+28 -3.680 83290 /
-PLOG / 1.00E+02 2.65E+21 -2.300 70660 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.6%, 11.9%
-DUPLICATE
-
-RMECYC5A2R5=>A3R5+H 3.00E+12 0.000 50400 !
-PLOG / 3.95E-02 2.40E+43 -8.770 65980 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 21.2%, 41.4%
-PLOG / 1.00E+00 1.19E+32 -5.240 61940 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 22.8%, 54.4%
-PLOG / 1.00E+01 1.52E+24 -2.830 58750 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 19.8%, 56.7%
-PLOG / 1.00E+02 4.18E+18 -1.140 56390 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 15.5%, 50.7%
-DUPLICATE
-
-RMECYC5A2R5=A3R5+H 3.00E+12 0.000 50400 !
-PLOG / 3.95E-02 5.96E+96 -24.340 98890 /
-PLOG / 3.95E-02 5.56E+59 -14.280 69460 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.0%, 3.7%
-PLOG / 1.00E+00 3.41E+77 -18.390 92580 /
-PLOG / 1.00E+00 4.47E+56 -12.870 74200 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.5%, 6.0%
-PLOG / 1.00E+01 3.06E+74 -17.170 96450 /
-PLOG / 1.00E+01 1.68E+51 -11.130 76410 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 4.7%, 11.6%
-PLOG / 1.00E+02 3.55E+65 -14.220 100500 /
-PLOG / 1.00E+02 9.29E+38 -7.430 76460 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 11.2%, 34.5%
-DUPLICATE
-
-C6H3A1CH3+C2H2=ME-A2C2HL+H 1.13E+33 -5.110 37800 !!MEBEL ET AL., PROCI 36 (2017), 919-926! KUKKADAPU1@LLNL.GOV
-PLOG / 3.95E-02 6.42E+17 -1.330 12700 / !! A*3/4 FOR DEGENERACY
-PLOG / 1.00E+00 8.25E+30 -4.830 26600 / !! A*3/4 FOR DEGENERACY
-PLOG / 1.00E+01 2.54E+33 -5.390 32700 / !! A*3/4 FOR DEGENERACY
-PLOG / 1.00E+02 8.48E+32 -5.110 37800 / !! A*3/4 FOR DEGENERACY
-
-C6H4A1CH3+C2H2=ME-A2C2HR+H 1.13E+33 -5.110 37800 !!C6H5+C2H2=A1C2H+H ANALOGY !!MEBEL ET AL., PROCI 36 (2017), 919-926! KUKKADAPU1@LLNL.GOV
-PLOG / 3.95E-02 5.71E+17 -1.330 12700 / !! A*2/3 FOR DEGENERACY
-PLOG / 1.00E+00 7.33E+30 -4.830 26600 / !! A*2/3 FOR DEGENERACY
-PLOG / 1.00E+01 2.25E+33 -5.390 32700 / !! A*2/3 FOR DEGENERACY
-PLOG / 1.00E+02 7.53E+32 -5.110 37800 / !! A*2/3 FOR DEGENERACY
-
-C6H4A1CH3+C2H2=A2R5-ME+H 2.14E+28 -3.920 27900 !!ANALOGY FROM FRENCKLACH ET AL., HACA LOW TEMP. LIMIT
-PLOG / 3.95E-02 4.30E+14 -0.617 7220 / !! A/3 FOR DEGENERACY.
-PLOG / 1.00E+00 8.13E+22 -2.890 14200 / !! A/3 FOR DEGENERACY.
-PLOG / 1.00E+01 2.90E+29 -4.620 21900 / !! A/3 FOR DEGENERACY.
-PLOG / 1.00E+02 7.13E+27 -3.920 27900 / !! A/3 FOR DEGENERACY.
-C6H3A1CH3+C2H2=A2R5-ME+H 2.14E+28 -3.920 27900 !! FRENCKLACH ET AL., HACA LOW TEMP. LIMIT
-PLOG / 3.95E-02 3.23E+14 -0.617 7220 / !! A/4 FOR DEGENERACY.
-PLOG / 1.00E+00 6.10E+22 -2.890 14200 / !! A/4 FOR DEGENERACY.
-PLOG / 1.00E+01 2.17E+29 -4.620 21900 / !! A/4 FOR DEGENERACY.
-PLOG / 1.00E+02 5.35E+27 -3.920 27900 / !! A/4 FOR DEGENERACY.
-
-C6H4A1CH3+CH3=>RDIME-NAPH+H 3.50E+45 -7.933 46600 !! A*1.5 OF FROM REVERSE RATE OF C6H5+CH3=C6H5CH2+H
-C6H3A1CH3+CH3=>RDIME-NAPH+H 3.50E+45 -7.933 46600 !! A*1.5 OF FROM REVERSE RATE OF C6H5+CH3=C6H5CH2+H
-
-RDIME-NAPH+H=>DIME-NAPH 1.0E+14 0.0 0.0
-DIME-NAPH=>RDIME-NAPH+H 7.57E+13 0.500 87405 !! YE PROCI 35 (2015) 223-230
-PLOG / 1.00E-02 9.16E+74 -17.610 120370 /
-PLOG / 1.00E-02 2.98E+54 -12.320 101200 /
-PLOG / 1.00E-01 1.73E+70 -16.010 119510 /
-PLOG / 1.00E-01 1.38E+43 -8.870 96365 /
-PLOG / 1.00E+00 1.08E+71 -15.910 124860 /
-PLOG / 1.00E+00 6.28E+42 -8.510 98004 /
-PLOG / 1.00E+01 6.40E+65 -14.219 124980 /
-PLOG / 1.00E+01 4.73E+35 -6.260 95644 /
-PLOG / 1.00E+02 8.05E+56 -11.520 121820 /
-PLOG / 1.00E+02 4.35E+28 -4.060 93114 /
-
-DIME-NAPH+OH=>RDIME-NAPH+H2O 3.54E+05 2.39 -602
-DIME-NAPH+O2=>RDIME-NAPH+HO2 8.72E+07 2.50E+00 4.60E+04
-DIME-NAPH+O=>RDIME-NAPH+OH 15.08E+04 2.57 3.15E+03 !! LI ET AL.,J. PHYS. CHEM. A 2016, 120, 3424-3432
-DIME-NAPH+HO2=>RDIME-NAPH+H2O2 2.10E+013 0.0 1.89E+04 ! !\! !\REF: ALTARAWNEH ET AL_ JOU. COMP. CHEM. VOL 32, DOI 10.1002/JCC.21756
-DIME-NAPH+H=>RDIME-NAPH+H2 12.94 3.98E+00 3.38E+03
-DIME-NAPH+CH3O2=>RDIME-NAPH+CH3O2H 14.600E-02 4.12E+00 1.28E+04
-DIME-NAPH+CH3=>RDIME-NAPH+CH4 10.24E+00 3.80E+00 7.40E+03 !! LI ET AL.,J. PHYS. CHEM. A 2016, 120, 3424 3432
-RDIME-NAPH+C3H3=>CH3+A3XC14H10+H 2.40E+46 -9.83E+00 2.98E+04
-RDIME-NAPH+O=>HCO+A2CH3 7.00E+12 0.329 686
-
-IND-C2HA+O2=C2HA-INDJ+HO2 2.44E+13 0.000 37334 !! A*EXP(-2) FOR ALLYLIC, A=DEG*9E+13, E=DH298+2RT, T=1000K
-IND-C2HA+H=C2HA-INDJ+H2 8.59E+07 1.847 3337 !! TABLE 6 ROBINSON CNF 158 (2011) 666-686
-IND-C2HA+O=C2HA-INDJ+OH 9.56E+01 3.374 174 !! A*2(DEG)/3 AS C3H6+O=A-C3H5+OH LEONORI J.PHYS.CHEM.C 119 (2015) 14632-14652
-IND-C2HA+OH=C2HA-INDJ+H2O 2.02E+06 2.200 -437 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-IND-C2HA+HO2=C2HA-INDJ+H2O2 3.91E-01 3.968 11702 !! AS C4H8X1+HO2=C4H71X3+H2O2 ZADOR JPCA 115 (2011) 10218-10225
-IND-C2HA+CH3=C2HA-INDJ+CH4 1.18E+03 2.900 5060 !! TABLE 1 WANG PHYS.CHEM.CHEM.PHYS. 17 (2015) 6255-6273
-
-C2HA-INDJ+CH3=CH3-INDC2HA 2.458E+105 -27.028 47902.1 !ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689 !! indenyl + methyl -> 1-methylindene
-!!PLOG/ 4.00E-02 -1.259E+100 -2.633E+01 3.475E+04 / !! this is causing convergence issues
-!!PLOG/ 4.00E-02 5.023E+78 -1.976E+01 2.581E+04 / !!
-!!PLOG/ 1.00E+00 1.187E+12 4.103E-01 -1.170E+03 / !!
-!!PLOG/ 1.00E+00 -1.674E+49 -9.653E+00 3.513E+04 / !!
-!!PLOG/ 1.00E+01 1.235E+08 1.623E+00 -2.828E+03 / !!
-!!PLOG/ 1.00E+01 -2.698E+34 -5.391E+00 2.642E+04 / !!
-!!PLOG/ 1.00E+02 1.458E+77 -1.795E+01 4.745E+04 / !!
-!!PLOG/ 1.00E+02 2.510E+28 -4.644E+00 5.015E+03 / !!
-
-PLOG / 3.95E-02 3.90E+61 -14.649 19657 / !REFIT, 500-1500K; REFIT ABS ERROR: MEDIAN=17%, MEAN=18%, MAX=79% @500K
-PLOG / 1.00E+00 7.83E+60 -14.216 21679 / !REFIT, 500-1750K; REFIT ABS ERROR: MEDIAN=33%, MEAN=48%, MAX=341% @500K
-!REFIT!PLOG / 1.00E+00 1.19E+12 0.410 -1170 / !!
-!REFIT!PLOG / 1.00E+00 -1.67E+49 -9.650 35100 / !!
-PLOG / 1.00E+01 4.74E+37 -7.258 10816 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=22%, MEAN=25%, MAX=119% @500K
-!REFIT!PLOG / 1.00E+01 1.23E+08 1.620 -2830 / !!
-!REFIT!PLOG / 1.00E+01 -2.70E+34 -5.390 26400 / !!
-PLOG / 1.00E+02 1.46E+77 -18.000 47500 / !!
-PLOG / 1.00E+02 2.51E+28 -4.640 5010 / !!
-
-CH3-INDC2HA+O2=>CH3INDC2HA-R+HO2 2.44E+13 0.000 37334 !! A*EXP(-2) FOR ALLYLIC, A=>DEG*9E+13, E=>DH298+2RT, T=>1000K
-CH3-INDC2HA+H=>CH3INDC2HA-R+H2 8.59E+07 1.847 3337 !! TABLE 6 ROBINSON CNF 158 (2011) 666-686
-CH3-INDC2HA+O=>CH3INDC2HA-R+OH 9.56E+01 3.374 174 !! A*2(DEG)/3 AS C3H6+O=>A-C3H5+OH LEONORI J.PHYS.CHEM.C 119 (2015) 14632-14652
-CH3-INDC2HA+OH=>CH3INDC2HA-R+H2O 2.02E+06 2.200 -437 !! AS C4H8X1+OH=>C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-CH3-INDC2HA+HO2=>CH3INDC2HA-R+H2O2 3.91E-01 3.968 11702 !! AS C4H8X1+HO2=>C4H71X3+H2O2 ZADOR JPCA 115 (2011) 10218-10225
-CH3-INDC2HA+CH3=>CH3INDC2HA-R+CH4 1.18E+03 2.900 5060 !! TABLE 1 WANG PHYS.CHEM.CHEM.PHYS. 17 (2015) 6255-6273
-
-C2HA-INDJ+CH3=CH3INDC2HA-R+H 5.40E+44 -8.266 44134 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689
-PLOG/ 4.00E-02 7.288E+39 -7.568E+00 3.336E+04 / !!
-PLOG/ 4.00E-02 9.546E+126 -2.971E+01 1.672E+05 / !!
-PLOG/ 1.00E+00 7.348E+43 -8.407E+00 4.308E+04 / !!
-PLOG/ 1.00E+00 2.351E+163 -4.771E+01 7.109E+04 / !!
-PLOG/ 1.00E+01 4.999E+41 -7.640E+00 4.667E+04 / !!
-PLOG/ 1.00E+01 6.023E-37 0.000E+00 0.000E+00 / !!
-PLOG/ 1.00E+02 2.722E+02 3.034E+00 2.086E+04 / !!
-PLOG/ 1.00E+02 4.662E+56 -1.155E+01 6.680E+04 / !!
-
-CH3INDC2HA-R=>A2C2HA+H 3.000E+12 0.000 50400.0 !
-PLOG/3.947E-02 2.40E+43 -8.77 65980.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 21.2%, 41.4%
-PLOG/1.000E+00 1.19E+32 -5.24 61940.0/ ! FIT BTW. 500 AND 1800 K WITH MAE OF 22.8%, 54.4%
-PLOG/1.000E+01 1.52E+24 -2.83 58750.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 19.8%, 56.7%
-PLOG/1.000E+02 4.18E+18 -1.14 56390.0/ ! FIT BTW. 500 AND 2250 K WITH MAE OF 15.5%, 50.7%
-DUPLICATE
-CH3INDC2HA-R=>A2C2HA+H 3.000E+12 0.000 50400.0 !
-PLOG/3.947E-02 5.96E+96 -24.34 98890.0/
-PLOG/3.947E-02 5.56E+59 -14.28 69460.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.0%, 3.7%
-PLOG/1.000E+00 3.41E+77 -18.39 92580.0/
-PLOG/1.000E+00 4.47E+56 -12.87 74200.0/ ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.5%, 6.0%
-PLOG/1.000E+01 3.06E+74 -17.17 96450.0/
-PLOG/1.000E+01 1.68E+51 -11.13 76410.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 4.7%, 11.6%
-PLOG/1.000E+02 3.55E+65 -14.22 100500.0/
-PLOG/1.000E+02 9.29E+38 -7.43 76460.0/ ! FIT BTW. 500 AND 2250 K WITH MAE OF 11.2%, 34.5%
-DUPLICATE
-
-C10H6-23+C3H6=>ALLYLNAPH-2 1.80E+13 0.00E+00 4.78E+03 !!
-C10H6-12+C3H6=>ALLYLNAPH-1 1.80E+13 0.00E+00 4.78E+03 !!
-
-C10H6-12+CH3=>A2CH2 1.00E+13 0.00 0.00
-C10H6-23+CH3=>A2CH2 1.00E+13 0.00 0.00
-
-A2R5+CH3=MEA2R5+H 8.00E+00 3.182 9.83E+03
-PLOG/3.947E-02 6.68E+69 -17.84 25440.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 4.2%, 7.0%
-PLOG/1.000E+00 1.17E+48 -10.76 19450.0/ ! FIT BTW. 500 AND 1125 K WITH MAE OF 10.3%, 16.4%
-PLOG/1.000E+01 8.99E+30 -5.38 13520.0/ ! FIT BTW. 500 AND 1250 K WITH MAE OF 10.0%, 16.4%
-PLOG/1.000E+02 5.91E+21 -2.50 10260.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 9.6%, 20.7%
-
-MEA2R5+H=RMEA2R5+H2 +6.47 +3.9800000E+000 +3.3840000E+003 !! A_6.47
-MEA2R5+HO2=RMEA2R5+H2O2 1.051E+013 0.0 1.89E+04 !! ALTARAWNEH ET AL_ JOU. COMP. CHEM. VOL 32, DOI 10.1002/JCC.21756
-MEA2R5+OH=RMEA2R5+H2O 1.77E+05 2.39 -602 !!
-RMEA2R5+C3H6=MEA2R5+A-C3H5 2.61E-01 4.00E+00 1.74E+03 !! RATES FROM BURAS ET AL., PCCP, 20 (2018), 13191-13214
-MEA2R5+C2H3=RMEA2R5+C2H4 +4.0000000E+012 +0.0000000E+000 +8.0000000E+003
-MEA2R5+CH3=RMEA2R5+CH4 2.55E+00 3.80E+00 7.40E+03 !! LI ET AL.,J. PHYS. CHEM. A 2016, 120, 3424 3432
-
-N1-CS41+CH3=>MEA2R5 2.29E+46 -9.0078 29310 !! R=>B1, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-!! PLOG / 1.00E-02 8.53E+14 -0.42877 195.45 /
-!! PLOG / 1.00E-02 -5.73E+42 -7.8962 29313 /
-PLOG / 1.00E-01 4.17E+115 -28.881 72626 /
-!! PLOG / 1.00E+00 -2.46E+69 -14.686 69322 /
-!! PLOG / 1.00E+00 1.27E+14 -0.19452 -200.57 /
-PLOG / 1.00E+01 5.34E+90 -21.224 67597 /
-PLOG / 1.00E+02 2.29E+46 -9.0078 29310 /
-!! MEA2R5=>N1-CS41+CH3 3.61E+52 -3.4197 1.15E+05 !! B1=>R, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-!! !! PLOG / 1.00E-02 4.17E+173 -38.025 1.93E+05 / !! these rates would cause convergence issues
-!! !! PLOG / 1.00E-01 1.53E+170 -36.479 2.01E+05 /
-!! PLOG / 1.00E+00 4.24E+74 -9.6775 1.31E+05 /
-!! PLOG / 1.00E+00 6.11E+53 -3.9917 1.12E+05 /
-!! PLOG / 1.00E+01 4.99E+57 -4.8764 1.19E+05 /
-!! PLOG / 1.00E+01 2.27E+50 -2.9492 1.10E+05 /
-!! PLOG / 1.00E+02 3.61E+52 -3.4197 1.15E+05 /
-!! PLOG / 1.00E+02 4.83E+49 -2.7761 1.10E+05 /
-MEA2R5=>N1-CS41+CH3 3.61E+52 -3.4197 1.15E+05 !! B1=>R, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 6.9244E+149 -38.025 1.93E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 2.5406E+146 -36.479 2.01E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 7.0407E+50 -9.6775 1.31E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 1.0146E+30 -3.9917 1.12E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 8.2861E+33 -4.8764 1.19E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 3.7694E+26 -2.9492 1.10E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 5.9945E+28 -3.4197 1.15E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 8.0204E+25 -2.7761 1.10E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-N1-CS41+CH3=>A2C5CH2 1.28E-15 8.4911 13077 !! R=>B2, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 6.81E+165 -43.211 1.12E+05 /
-PLOG / 1.00E-01 7.68E+87 -21.466 57735 /
-PLOG / 1.00E-01 3.16E+169 -43.439 1.32E+05 /
-PLOG / 1.00E+00 1.40E+162 -40.68 1.44E+05 /
-PLOG / 1.00E+01 6858.4 3.3975 24330 /
-PLOG / 1.00E+01 1.15E-28 12.084 -2075.5 /
-PLOG / 1.00E+02 1.28E-15 8.4911 13077 /
-PLOG / 1.00E+02 5.71E-32 12.771 -3109.2 /
-!! A2C5CH2=>N1-CS41+CH3 2.51E+20 6.1689 1.20E+05 !! B2=>R, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-!! PLOG / 1.00E-02 3.33E+203 -46.165 2.22E+05 /
-!! PLOG / 1.00E-01 3.28E+204 -45.675 2.39E+05 /
-!! PLOG / 1.00E+00 2.24E+60 -4.8878 1.42E+05 /
-!! PLOG / 1.00E+00 3.33E+12 8.421 1.06E+05 /
-!! PLOG / 1.00E+01 9.33E+35 1.9692 1.29E+05 /
-!! PLOG / 1.00E+01 2.70E+06 10.004 1.05E+05 /
-!! PLOG / 1.00E+02 2.51E+20 6.1689 1.20E+05 /
-!! PLOG / 1.00E+02 1002.7 10.733 1.04E+05 /
-A2C5CH2=>N1-CS41+CH3 2.51E+20 6.1689 1.20E+05 !! B2=>R, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 5.52960E+179 -46.165 2.22E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 5.44657E+180 -45.675 2.39E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 3.71961E+36 -4.8878 1.42E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 5.52960E-12 8.4210 1.06E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 1.54928E+12 1.9692 1.29E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 4.48346E-18 10.0040 1.05E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 4.16795E-04 6.1689 1.20E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 1.66502E-21 10.7330 1.04E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! MEA2R5=>A2C5CH2 3.25E+100 -16.787 1.40E+05 !! B1=>B2, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-!! PLOG / 1.00E-02 3.87E+144 -30.401 1.45E+05 /
-!! PLOG / 1.00E-01 2.47E+93 -16.279 1.04E+05 /
-!! PLOG / 1.00E-01 4.25E+167 -36.178 1.76E+05 /
-!! PLOG / 1.00E+00 3.14E+85 -13.768 1.02E+05 /
-!! PLOG / 1.00E+00 4.93E+157 -32.919 1.79E+05 /
-!! !! PLOG / 1.00E+01 -1.91E+89 -13.024 1.51E+05 /
-!! !! PLOG / 1.00E+01 3.19E+28 2.7199 67372 /
-!! PLOG / 1.00E+02 3.25E+100 -16.787 1.40E+05 /
-!! PLOG / 1.00E+02 1.24E+51 -3.8141 81018 /
-MEA2R5=>A2C5CH2 3.25E+100 -16.787 1.40E+05 !! B1=>B2, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 6.42629E+120 -30.4010 1.45E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 4.10153E+69 -16.2790 1.04E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 7.05729E+143 -36.1780 1.76E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 5.21409E+61 -13.7680 1.02E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 8.18646E+133 -32.9190 1.79E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 -3.17163E+65 -13.0240 1.51E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 5.29712E+04 2.7199 67372 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 5.39675E+76 -16.7870 1.40E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 2.05907E+27 -3.8141 81018 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! A2C5CH2=>MEA2R5 7.26E+36 0.33357 69727 !! B2=>B1, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-!! PLOG / 1.00E-02 1.26E+161 -34.951 1.55E+05 /
-!! PLOG / 1.00E-01 3.02E+155 -32.889 1.59E+05 /
-!! PLOG / 1.00E+00 3.66E+47 -2.6813 78943 /
-!! PLOG / 1.00E+00 2.61E+38 -0.24481 68734 /
-!! PLOG / 1.00E+01 5.96E+37 0.075736 70417 /
-!! PLOG / 1.00E+01 9.51E+34 0.66658 66846 /
-!! PLOG / 1.00E+02 7.26E+36 0.33357 69727 /
-!! PLOG / 1.00E+02 1.20E+34 0.93725 66556 /
-A2C5CH2=>MEA2R5 7.26E+36 0.33357 69727 !! B2=>B1, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 2.0923E+137 -34.951 1.55E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 5.0148E+131 -32.889 1.59E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 6.07757E+23 -2.68130 78943 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 4.33401E+14 -0.24481 68734 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 9.89681E+13 0.075736 70417 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 1.57917E+11 0.666580 66846 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 1.20555E+13 0.333570 69727 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 1.99265E+10 0.937250 66556 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-N1-CS41+CH3=>RMEA2R5+H 1.39E+45 -7.6041 73691 !! R=>A1, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 4.46E+121 -29.752 96471 /
-PLOG / 1.00E-02 2.02E+40 -7.0388 34750 /
-!! PLOG / 1.00E-01 -1.32E+106 -25.798 79623 /
-!! PLOG / 1.00E-01 1.40E+63 -13.247 54745 /
-PLOG / 1.00E+00 3.84E+88 -19.757 92706 /
-PLOG / 1.00E+01 2.36E-29 12.821 5210.7/
-PLOG / 1.00E+01 1.01E-44 16.999 -6135.4 /
-PLOG / 1.00E+02 1.39E+45 -7.6041 73691 /
-PLOG / 1.00E+02 2.34E-06 5.7392 17037 /
-RMEA2R5+H=>N1-CS41+CH3 5.79E+16 0.070096 55442 !! A1=>R, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 2.87E+129 -31.449 1.22E+05 /
-PLOG / 1.00E-02 2.69E+48 -8.8243 61096 /
-PLOG / 1.00E-01 8.28E+87 -19.46 99842 /
-PLOG / 1.00E+00 3.98E+146 -37.405 1.26E+05 /
-PLOG / 1.00E+00 1.24E+99 -22.18 1.22E+05 /
-PLOG / 1.00E+01 2.60E+41 -6.7943 69435/
-PLOG / 1.00E+01 2.34E+108 -24.322 1.46E+05 /
-PLOG / 1.00E+02 5.79E+16 0.070096 55442 /
-PLOG / 1.00E+02 5.13E+79 -16.398 1.30E+05 /
-!! MEA2R5=>RMEA2R5+H 3.64E+80 -11.125 1.28E+05 !! B1=>A1, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-!! PLOG / 1.00E-02 1.64E+134 -27.999 1.34E+05 /
-!! PLOG / 1.00E-02 3.02E+160 -34.103 1.73E+05 /
-!! PLOG / 1.00E-01 1.01E+83 -12.78 1.08E+05 /
-!! PLOG / 1.00E-01 2.53E+165 -34.992 1.88E+05 /
-!! PLOG / 1.00E+00 1.76E+137 -26.922 1.70E+05 /
-!! PLOG / 1.00E+00 2.41E+69 -8.8471 99726 /
-!! PLOG / 1.00E+01 6.38E+112 -19.994 1.55E+05/
-!! PLOG / 1.00E+01 2.28E+59 -5.8902 94446 /
-!! PLOG / 1.00E+02 3.64E+80 -11.125 1.28E+05 /
-!! PLOG / 1.00E+02 1.29E+49 -2.8911 88773 /
-MEA2R5=>RMEA2R5+H 3.64E+80 -11.125 1.28E+05 !! B1=>A1, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 2.7233E+110 -27.999 1.34E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-02 5.0148E+136 -34.103 1.73E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 1.67714E+59 -12.780 1.08E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 4.2012E+141 -34.992 1.88E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 2.9225E+113 -26.922 1.70E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 4.00190E+45 -8.8471 99726 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 1.05942E+89 -19.994 1.55E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 3.78603E+35 -5.8902 94446 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 6.04436E+56 -11.125 1.28E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 2.14210E+25 -2.8911 88773 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-RMEA2R5+H=>MEA2R5 1.97E+45 -8.5444 31809 !! A1=>B1, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 1.00E-02 1.41E+52 -11.284 19600 /
-PLOG / 1.00E-02 2.51E+172 -44.542 1.19E+05 /
-PLOG / 1.00E-01 1.58E+153 -38.712 1.13E+05 /
-PLOG / 1.00E-01 2.08E+43 -8.6309 15489 /
-PLOG / 1.00E+00 1.04E+136 -33.567 1.08E+05 /
-PLOG / 1.00E+00 1.23E+34 -5.8827 10919 /
-!! PLOG / 1.00E+01 7.62E+13 0.054041 -5.2912/
-!! PLOG / 1.00E+01 -4.21E+106 -23.836 1.34E+05 /
-PLOG / 1.00E+02 1.97E+45 -8.5444 31809 /
-PLOG / 1.00E+02 1.26E+18 -1.2401 1682.1 /
-
-!! A2C5CH2=>RMEA2R5+H 0.15513E+75 -9.4600 0.11573E+6 !! B2=>A1, use rates for higher temperatures as soot is usually produced at high temperatures
-!! !! T < 1300K PLOG / 0.01 0.60440E+68 -8.2265 0.10058E+06 /
-!! !! T < 1300K PLOG / 0.01 0.62782E+46 -2.1630 82344 /
-!! PLOG / 0.01 0.77368E+150 -31.333 0.15935E+6 / !! T >= 1300K
-!! !! T < 1400K PLOG / 0.1 0.19878E+56 -4.5906 93600 /
-!! !! T < 1400K PLOG / 0.1 0.28314E+44 -1.4338 81485 /
-!! PLOG / 0.1 0.35732E+137 -27.225 0.15613E+6 / !! T >= 1400K
-!! !! T < 1600K PLOG / 1 0.11630E+56 -4.4875 94277 /
-!! !! T < 1600K PLOG / 1 0.10792E+44 -1.2870 81430 /
-!! PLOG / 1 0.67192E+130 -24.960 0.15930E+6 / !! T >= 1600K
-!! !! T < 1700K PLOG / 10 0.7534E+46 -1.9234 87651 /
-!! !! T < 1700K PLOG / 10 0.10830E+41 -0.36645 80272 /
-!! PLOG / 10 0.27338E+108 -18.581 0.14507E+6 / !! T >= 1700K
-!! !! T < 1800K PLOG / 100 0.49488E+44 -1.3278 85709 /
-!! !! T < 1800K PLOG / 100 0.12952E+40 -0.090775 79886 /
-!! PLOG / 100 0.15513E+75 -9.4600 0.11573E+6 / !! T >= 1800K
-A2C5CH2=>RMEA2R5+H 0.15513E+75 -9.4600 0.11573E+6 !! B2=>A1, use rates for higher temperatures as soot is usually produced at high temperatures
-!! T < 1300K PLOG / 0.01 1.00363E+44 -8.2265 0.10058E+06 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1300K PLOG / 0.01 1.04252E+22 -2.1630 82344 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 0.01 1.2847E+126 -31.333 0.15935E+6 / !! T >= 1300K !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1400K PLOG / 0.1 3.30082E+31 -4.5906 93600 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1400K PLOG / 0.1 4.70165E+19 -1.4338 81485 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 0.1 5.93344E+112 -27.225 0.15613E+6 / !! T >= 1400K !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1600K PLOG / 1 1.93121E+31 -4.4875 94277 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1600K PLOG / 1 1.79205E+19 -1.2870 81430 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1 1.11575E+106 -24.960 0.15930E+6 / !! T >= 1600K !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1700K PLOG / 10 1.25105E+22 -1.9234 87651 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1700K PLOG / 10 1.79836E+16 -0.36645 80272 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 10 4.53958E+83 -18.581 0.14507E+6 / !! T >= 1700K !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1800K PLOG / 100 8.21768E+19 -1.3278 85709 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1800K PLOG / 100 2.15073E+15 -0.090775 79886 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 100 2.57599E+50 -9.4600 0.11573E+6 / !! T >= 1800K !! fixed, Avogadro constant in Porfiriev paper is wrong
-RMEA2R5+H=>A2C5CH2 0.11367E+22 -2.1352 4501.2 !! A1+H=>B2, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-PLOG / 0.01 0.61941E+144 -36.617 96890 /
-PLOG / 0.01 0.62452E+71 -16.911 29569 /
-PLOG / 0.1 0.32220E+124 -30.554 88717 /
-PLOG / 0.1 0.55339E+58 -13.005 23264 /
-PLOG / 1.0 0.74118E+111 -26.692 86449 /
-PLOG / 1.0 0.12860E+45 -8.9130 16909 /
-PLOG / 10 0.10710E+82 -18.268 65871 /
-PLOG / 10 0.23929E+36 -6.3448 12228 /
-PLOG / 100 0.62488E+56 -11.286 47379 /
-PLOG / 100 0.11367E+22 -2.1352 4501.2 /
-RMEA2R5=>PC13H9R1 4.56E+35 -3.9385 74993 !! A1=>AP almost irreversible, Porfiriev et al. Combustion and Flame 213 (2020) 302-313
-!! PLOG / 1.00E-02 1.19E+152 -32.328 1.50E+05 /
-!! PLOG / 1.00E-01 3.37E+90 -14.857 1.08E+05 /
-!! PLOG / 1.00E-01 1.33E+39 -0.71566 66551 /
-!! PLOG / 1.00E+00 2.87E+40 -1.1246 67092 /
-!! PLOG / 1.00E+00 2.91E+73 -9.8056 1.01E+05 /
-!! PLOG / 1.00E+01 6.23E+50 -4.2352 71945/
-!! PLOG / 1.00E+01 1.71E+38 0.088548 76209 /
-!! PLOG / 1.00E+02 4.56E+50 -3.9385 74993 /
-!! PLOG / 1.00E+02 4.26E+95 -15.387 1.38E+05 /
-PLOG / 1.00E-02 1.9761E+131 -32.328 1.50E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 5.59615E+66 -14.857 1.08E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E-01 2.20857E+15 -0.71566 66551 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 4.76586E+16 -1.1246 67092 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+00 4.83228E+49 -9.8056 1.01E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 1.03454E+27 -4.2352 71945/ !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+01 2.83959E+14 0.088548 76209 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 7.57224E+26 -3.9385 74993 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1.00E+02 7.07406E+71 -15.387 1.38E+05 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PC13H9R1+H=>A2C6 0.62634E+73 -15.810 56967 !! AP+H=>BP, use rates for higher temperatures as soot is usually produced at high temperatures
-!! T < 1100K PLOG / 0.01 0.19043E+39 -7.1091 14013 /
-!! T < 1100K PLOG / 0.01 0.35790E+18 -1.0545 832.96 /
-PLOG / 0.01 0.40919E+131 -33.520 72075 / !! T >= 1100K PLOG
-!! T < 1250K PLOG / 0.1 0.46972E+52 -10.734 25446 /
-!! T < 1250K PLOG / 0.1 0.69879E+22 -2.3415 2656.5 /
-PLOG / 0.1 0.17877E+123 -30.647 74292 / !! T >= 1250K
-!! T < 1400K PLOG / 1 0.17348E+43 -7.9296 21585 /
-!! T < 1400K PLOG / 1 0.12383E+20 -1.4690 1748.8 /
-PLOG / 1 0.36252E+110 -26.632 72992 / !! T >= 1400K
-!! T < 1650K PLOG / 10 0.12043E+44 -8.0867 24474 /
-!! T < 1650K PLOG / 10 0.36311E+18 -0.97649 1284.8 /
-PLOG / 10 0.85027E+100 -23.509 74824 / !! T >= 1650K PLOG
-!! T < 1800K PLOG / 100 0.16399E+29 -3.8861 15075 /
-!! T < 1800K PLOG / 100 0.74455E+16 -0.45236 656.59 /
-PLOG / 100 0.62634E+73 -15.810 56967 / !! T >= 1800K
-!! A2C6=>PC13H9R1+H 0.49991E+86 -12.816 0.10704E+6 !! BP=>AP+H, use rates for higher temperatures as soot is usually produced at high temperatures
-!! !! T < 1100K PLOG / 0.01 0.58462E+48 -2.7084 69588 /
-!! !! T < 1100K PLOG / 0.01 0.17401E+40 -0.28485 63143 /
-!! PLOG / 0.01 0.87464E+135 -27.891 0.12110E+6 / !! T >= 1100K
-!! !! T < 1100K PLOG / 0.1 0.11313E+45 -1.5820 67879 /
-!! !! T < 1100K PLOG / 0.1 0.10628E+40 -0.22217 63066 /
-!! PLOG / 0.1 0.22096E+123 -23.920 0.11836E+6 / !! T >= 1100K
-!! !! T < 1400K PLOG / 1 0.53361E+61 -6.2632 80359 /
-!! !! T < 1400K PLOG / 1 0.70261E+45 -1.9605 65490 /
-!! PLOG / 1 0.10065E+120 -22.555 0.12348E+6 / !! T >= 1400K
-!! !! T < 1500K PLOG / 10 0.55713E+50 -3.1242 73608 /
-!! !! T < 1500K PLOG / 10 0.61518E+42 -1.0102 64371 /
-!! PLOG / 10 0.45066E+102 -17.434 0.11553E+6 / !! T >= 1500K
-!! !! T < 1700K PLOG / 100 0.52470E+46 -1.9741 70799 /
-!! !! T < 1700K PLOG / 100 0.21867E+42 -0.88226 64150 /
-!! PLOG / 100 0.49991E+86 -12.816 0.10704E+6 / !! T >= 1700K
-A2C6=>PC13H9R1+H 0.49991E+86 -12.816 0.10704E+6 !! BP=>AP+H, use rates for higher temperatures as soot is usually produced at high temperatures
-!! T < 1100K PLOG / 0.01 9.70784E+23 -2.7084 69588 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1100K PLOG / 0.01 2.8895E+15 -0.28485 63143 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 0.01 1.4524E+111 -27.891 0.12110E+6 / !! T >= 1100K !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1100K PLOG / 0.1 1.87857E+20 -1.5820 67879 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1100K PLOG / 0.1 1.76482E+15 -0.22217 63066 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 0.1 3.66913E+98 -23.920 0.11836E+6 / !! T >= 1100K !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1400K PLOG / 1 8.8608E+36 -6.2632 80359 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1400K PLOG / 1 1.16671E+21 -1.9605 65490 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 1 1.67133E+95 -22.555 0.12348E+6 / !! T >= 1400K !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1500K PLOG / 10 9.25136E+25 -3.1242 73608 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1500K PLOG / 10 1.02153E+18 -1.0102 64371 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 10 7.48339E+77 -17.434 0.11553E+6 / !! T >= 1500K !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1700K PLOG / 100 8.71285E+21 -1.9741 70799 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-!! T < 1700K PLOG / 100 3.63110E+17 -0.88226 64150 / !! fixed, Avogadro constant in Porfiriev paper is wrong
-PLOG / 100 8.30120E+61 -12.816 0.10704E+6 / !! T >= 1700K !! fixed, Avogadro constant in Porfiriev paper is wrong
-
-A2R5-ME+H=A2R5-MER+H2 +6.47 +3.9800000E+000 +3.3840000E+003 !! A_6.47
-A2R5-ME+HO2=A2R5-MER+H2O2 1.051E+013 0.0 1.89E+04 !! ALTARAWNEH ET AL_ JOU. COMP. CHEM. VOL 32, DOI 10.1002/JCC.21756
-A2R5-ME+OH=A2R5-MER+H2O 1.77E+05 2.39 -602 !!
-A2R5-MER+C3H6=A2R5-ME+A-C3H5 2.61E-01 4.00E+00 1.74E+03 !! RATES FROM BURAS ET AL., PCCP, 20 (2018), 13191-13214
-A2R5-ME+C2H3=A2R5-MER+C2H4 +4.0000000E+012 +0.0000000E+000 +8.0000000E+003
-
-A2R5-ME+CH3=A2R5-MER+CH4 2.55E+00 3.80E+00 7.40E+03 !! LI ET AL.,J. PHYS. CHEM. A 2016, 120, 3424 3432
-A2R5-MER+C3H3=>A3R5+H+H 1.55E+13 -9.67E-01 -3.27E+03 !!A*2,SIMPLIFIED RATE FOR A1CH2+C3H3 FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218
-A2R5-MER+C3H3=>ANTR5+H+H 4.65E+13 -9.67E-01 -3.27E+03 !!A*2,SIMPLIFIED RATE FOR A1CH2+C3H3 FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218
-A2R5-MER+HO2=>OH+CH2O+N1-CS41 5.00E+12 0.00 0.00 !!
-A2R5-MER+O=>A2R5+HCO 7.00E+12 0.329 686.00
-
-RCYC5A2R5+OH=>N1-CS41+C2H2+H+CO 1.59E+08 1.680 15560 !! FROM C5H5+OH=C4H6+CO
-PLOG / 3.95E-02 1.08E+34 -6.07 15340 / !! A*2/5 2.69E+34 BTW. 500 AND 2500 K WITH MAE OF 9.4%, 23.80%
-PLOG / 1.00E+00 3.02E+27 -4.07 16610 / !! A*2/5 7.55E+27 BTW. 500 AND 2500 K WITH MAE OF 25.5%, 51.00%
-PLOG / 1.00E+01 4.64E+19 -1.75 16780 / !! A*2/5 1.16E+20 BTW. 500 AND 2500 K WITH MAE OF 31.2%, 75.70%
-PLOG / 1.00E+02 6.36E+07 1.68 15560 / !! A*2/5 1.59E+08 BTW. 500 AND 2500 K WITH MAE OF 35.2%, 101.30%
-
-RCYC5A2R5+O=>CO+N1-CS41+C2H2 6.10E+13 0.000 -5 !! GHILDINA COMBUST FLAME 183 (2017) 181-193!!BISCUIT..
-PLOG / 3.95E-02 4.83E+13 0.000 -123 /
-PLOG / 3.95E-02 7.47E+22 -2.770 7204 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+00 4.90E+13 -0.000 -119 /
-PLOG / 1.00E+00 7.81E+22 -2.780 7222 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+01 6.74E+13 -0.030 0 /
-PLOG / 1.00E+01 2.85E+24 -3.240 8287 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.2%, 0.3%
-PLOG / 1.00E+02 4.64E+13 0.000 -5 /
-PLOG / 1.00E+02 9.87E+21 -2.470 6710 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.3%, 0.5%
-
-RCYC5A2R5+H=CYC5A2R5 1.00E+014 0.00 0.00
-CYC5A2R5+H=RCYC5A2R5+H2 8.59E+07 1.847 3337.0 !! FROM C5H6+H=C5H5+H2 !! ESTIMATE
-CYC5A2R5+CH3=RCYC5A2R5+CH4 1.18E+03 2.900 5060.0 !! ESTIMATE
-CYC5A2R5+A-C3H5=RCYC5A2R5+C3H6 191.0 3.14 1.15E+04 !! RATE FROM KUN WANG'S MECHANISM..
-CYC5A2R5+C2H3=RCYC5A2R5+C2H4 1.200E-01 4.000 0.0 !! SAME AS C5H6+C2H3
-CYC5A2R5+O=RCYC5A2R5+OH 1.750E+11 0.700 5884.0 !! WAG
-CYC5A2R5+OH=RCYC5A2R5+H2O 2.020E+06 2.200 -437.2
-CYC5A2R5+HO2=RCYC5A2R5+H2O2 3.910E-01 3.968 11701.5
-
-A2R5-MER+H=A2R5-ME 1.0E+14 0.00 0.00 !!
-A2R5-ME+O2=A2R5-MER+HO2 +2.00000E+007 +2.5000000E+000 +4.6045000E+004 !! A reduced from 3.5e7 to 2.0e7 because the reverse rate would exceed the collision limit
-A2R5-ME+H=>A2R5+CH3 2.52E+06 2.17E+00 4.16E+03 !!A/2 OF FROM A1CH3+H=C6H6+CH3 !
-A2R5+CH3=>A2R5-ME+H 1.2E+12 0.00 1.59E+04 !! ROBAUGH AND TSANG, JPCA, 90 (1986)-4159-4163
-
-A2R5+O=A2R5-1+OH 3.23E+06 2.208 9.38E+03 !! PELLUCHI ET AL., PPCP, 2018
-A2R5+HO2=A2R5-1+H2O2 58.0 3.384 22595.0 !!
-A2R5+O=A2R5-2+OH 3.23E+06 2.208 9.38E+03 !! PELLUCHI ET AL., PPCP, 2018
-A2R5+HO2=A2R5-2+H2O2 58.0 3.384 22595.0 !!
-A2R5+O=A2R5X+OH 3.23E+06 2.208 9.38E+03 !! PELLUCHI ET AL., PPCP, 2018
-A2R5+HO2=A2R5X+H2O2 58.0 3.384 22595.00 !!
-A2R5+O=N1-CS41+OH 3.23E+06 2.208 9.38E+03 !! PELLUCHI ET AL., PPCP, 2018
-A2R5+HO2=N1-CS41+H2O2 58.0 3.384 22595.00 !!
-
-!!RMEA2R5=>RPHENALENE 1.400E+13 0.000 17400.0 !! DUBNIKOVA JPCA 106 (2002) 8173-8183
-RMEA2R5+C3H3=>FLTN+H+H 3.105E+13 -0.967 -3266.63 !! A*2,SIMPLIFIED RATE OF A1CH2+C3H3 FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218.
-RMEA2R5+C3H3=>A4XC16H10+H+H 1.55E13 -0.967 -3266 !! RATE OF A1CH2+C3H3 FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218
-N1-CS41+C4H4=>FLTN+H 3.05E+084 -20.96 5.64E+04 !!
-DUPLICATE
-N1-CS41+C4H4=>FLTN+H 1.61E+32 -5.92 2.67E+04 !! MEBEL ET AL., J PHYS CHEM, 121 (2017),901-926
-DUPLICATE
-N1-CS41+C4H4=>FLTN+H 1.81E+69 -16.03 4.86E+04 !!
-DUPLICATE
-N1-CS41+C4H4=>FLTN+H 4.18E+19 -1.76 1.93E+04 !! MEBEL ET AL., J PHYS CHEM, 121 (2017),901-926
-DUPLICATE
-N1-CS41+C4H4=>FLTN+H 9.34E+036 -6.72 2.58E+04 !!
-DUPLICATE
-N1-CS41+C4H4=>FLTN+H 4.63E+76 -16.56 9.63E+04 !! MEBEL ET AL., J PHYS CHEM, 121 (2017),901-926
-DUPLICATE
-N1-CS41+C4H6=>FLTN+H2+H 5.00E+23 -4.01 1.18E+03 !! A*2 !! FASCELLA ET AL., J.PHYS. CHEM. A, VOL. 108, NO. 17, 2004 !
-
-A2R5-MER+C2H2=>CYC5A2R5+H 1.00E+00 0.00 0.00 !! A1CH2+C2H2=INDENE+H
-PLOG/3.947E-02 1.54E+31 -5.60 22640.0/
-PLOG/3.947E-02 1.40E+08 0.91 10080.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 0.6%, 1.6%
-PLOG/1.000E+00 2.24E+36 -6.98 27250.0/
-PLOG/1.000E+00 1.08E+55 -11.29 72720.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 1.0%, 3.7%
-PLOG/1.000E+01 6.32E+194 -47.77 254800.0/
-PLOG/1.000E+01 1.85E+42 -8.50 34890.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 4.9%, 14.6%
-PLOG/1.000E+02 5.70E+44 -8.96 43510.0/
-PLOG/1.000E+02 7.19E+175 -52.00 76360.0/ ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.6%, 15.5%
-
-A2C2HL-CH2J+C2H2=>A2CYC5-C2H+H 2.81E-06 4.712 1417!!!! ANALOGY FROM A1CH2+C2H2 ! MEBEL ET ET AL. !! CRIME LUMPED,,
-PLOG/3.947E-02 1.54E+31 -5.6 22640.0 /
-PLOG/3.947E-02 1.40E+08 0.91 1.01E+04/
-PLOG/1.000E+00 2.24E+36 -6.98E+00 2.73E+04/
-PLOG/1.000E+00 1.08E+55 -1.13E+01 7.27E+04/
-PLOG/1.000E+01 6.32E+194 -4.78E+01 2.46E+05/
-PLOG/1.000E+01 1.85E+42 -8.50E+00 3.49E+04/
-PLOG/1.000E+02 5.70E+44 -8.96E+00 4.35E+04/
-PLOG/1.000E+02 7.20E+175 -5.20E+01 7.64E+04/
-
-A2C2HB+O2=A2C2HB-+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HB+O=A2C2HB-+OH 2.00E+06 2.44E+00 9.14E+03 !! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HB+OH=A2C2HB-+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HB+HO2=A2C2HB-+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HB+CH3=A2C2HB-+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HB+O2=N2-CS4+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HB+O=N2-CS4+OH 2.00E+06 2.44E+00 9.14E+03 !! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HB+OH=N2-CS4+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HB+HO2=N2-CS4+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HB+CH3=N2-CS4+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HB+O2=N2-CS5+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HB+O=N2-CS5+OH 2.00E+06 2.44E+00 9.14E+03 !! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HB+OH=N2-CS5+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HB+HO2=N2-CS5+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HB+CH3=N2-CS5+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HB+O2=N2-CS6+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HB+O=N2-CS6+OH 2.00E+06 2.44E+00 9.14E+03 !! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HB+OH=N2-CS6+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HB+HO2=N2-CS6+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HB+CH3=N2-CS6+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HB+O2=N2-CS7+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HB+O=N2-CS7+OH 2.00E+06 2.44E+00 9.14E+03 !! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HB+OH=N2-CS7+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HB+HO2=N2-CS7+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HB+CH3=N2-CS7+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HB+O2=N2-CS8+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HB+O=N2-CS8+OH 2.00E+06 2.44E+00 9.14E+03 !! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HB+OH=N2-CS8+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HB+HO2=N2-CS8+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HB+CH3=N2-CS8+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HB+O2=N2-CS9+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HB+O=N2-CS9+OH 2.00E+06 2.44E+00 9.14E+03 !! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HB+OH=N2-CS9+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HB+HO2=N2-CS9+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HB+CH3=N2-CS9+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HA+O2=A2C2HA-+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HA+O=A2C2HA-+OH 2.00E+06 2.44E+00 9.14E+03!! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HA+OH=A2C2HA-+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HA+HO2=A2C2HA-+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HA+CH3=A2C2HA-+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HA+O2=N1-CS7+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HA+O=N1-CS7+OH 2.00E+06 2.44E+00 9.14E+03!! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HA+OH=N1-CS7+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HA+HO2=N1-CS7+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HA+CH3=N1-CS7+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HA+O2=N1-CS8+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HA+O=N1-CS8+OH 2.00E+06 2.44E+00 9.14E+03!! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HA+OH=N1-CS8+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HA+HO2=N1-CS8+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HA+CH3=N1-CS8+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HA+O2=N1-CS9+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HA+O=N1-CS9+OH 2.00E+06 2.44E+00 9.14E+03!! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HA+OH=N1-CS9+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HA+HO2=N1-CS9+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HA+CH3=N1-CS9+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HA+O2=N1-CS10+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HA+O=N1-CS10+OH 2.00E+06 2.44E+00 9.14E+03!! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HA+OH=N1-CS10+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HA+HO2=N1-CS10+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HA+CH3=N1-CS10+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HA+O2=N1-CS11+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HA+O=N1-CS11+OH 2.00E+06 2.44E+00 9.14E+03!! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HA+OH=N1-CS11+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HA+HO2=N1-CS11+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HA+CH3=N1-CS11+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HA+O2=N1-CS12+HO2 4.200E+13 0.000 63900.0 !! A*4/6 AS C6H6+O2=>C6H5+HO2!
-A2C2HA+O=N1-CS12+OH 2.00E+06 2.44E+00 9.14E+03!! LI ET AL., J. PHYS. CHEM. A 2016, 120, 3424 3432 !!1.333E+13 0.000 14700.0 !! A*4/6 AS C6H6+O=>C6H5+HO2!
-A2C2HA+OH=N1-CS12+H2O 2.103E+04 2.683 733.3 !! A*4/6 AS C6H6+OH=>C6H5+H2O!
-A2C2HA+HO2=N1-CS12+H2O2 5.492E+00 3.798 23067.1 !! A*4/6 AS C6H6+HO2=>C6H5+H2O2!
-A2C2HA+CH3=N1-CS12+CH4 430.00 3.2885 14601 !!A*4/5 !! LI ET AL RATE FOR TOLUENE USED FOR ANALOGY. !! 4.880E+12 0.000 18920.0 !! A*4/6 AS C6H6+CH3=>C6H5+CH4!
-
-A2C2HR-CH2J+C2H2=A2CYC5-C2H+H 2.81E-06 4.712 1417.0 !!!! ANALOGY FROM A1CH2+C2H2 ! MEBEL ET ET AL.!! CRIME LUMPED,,
-PLOG/3.947E-02 1.54E+31 -5.6 22640.0 / !!!
-PLOG/3.947E-02 1.40E+08 0.91 1.01E+04/
-PLOG/1.000E+00 2.24E+36 -6.98E+00 2.73E+04/
-PLOG/1.000E+00 1.08E+55 -1.13E+01 7.27E+04/
-PLOG/1.000E+01 6.32E+194 -4.78E+01 2.46E+05/
-PLOG/1.000E+01 1.85E+42 -8.50E+00 3.49E+04/
-PLOG/1.000E+02 5.70E+44 -8.96E+00 4.35E+04/
-PLOG/1.000E+02 7.20E+175 -5.20E+01 7.64E+04/
-
-O-C6H4+A1CH3=>A2CH3+C2H2 5.80E+03 2.53E+00 5.923E+03 !!! R1 FROM COMMADINI AND BREZINSKY,JPCA 115(2011)5547-5559
-
-O-C6H4+C3H3=C7H5+C2H2 3.34E+15 -0.001 4.54E+04!! RATES FROM MATSUGI AND MIYOSHI_PCCP 14 (2012),9722-9728
-PLOG/ 1.32E-02 6.93E+59 -1.27E+01 5.33E+04/ !!
-PLOG/ 1.32E-01 4.36E+61 -1.31E+01 6.15E+04/ !!
-PLOG/ 1.00E+00 9.45E+54 -1.11E+01 6.20E+04/ !!
-PLOG/ 1.00E+01 2.58E+38 -6.43E+00 5.52E+04/ !!
-PLOG/ 1.00E+02 3.29E+15 -1.00E-03 4.49E+04/ !!
-
-!! O-C6H4+C3H3=C9H7 3.06E+25 -3.55E+00 1.11E+04!! RATES FROM MATSUGI AND MIYOSHI_PCCP 14 (2012),9722-9728
-!! PLOG/ 1.32E-02 7.46E+100 -2.51E+01 6.15E+04/
-!! PLOG/ 1.32E-01 5.59E+79 -1.89E+01 4.90E+04/
-!! PLOG/ 1.00E+00 3.57E+58 -1.29E+01 3.49E+04/
-!! PLOG/ 1.00E+01 5.62E+37 -6.99E+00 2.01E+04/
-!! PLOG/ 1.00E+02 3.06E+25 -3.55E+00 1.11E+04/
-
-!! C7H5+C2H2=C9H7 2.51E+18 -2.092 1.89E+04 !! RATES FROM MATSUGI AND MIYOSHI_PCCP 14 (2012),9722-9728
-!! PLOG/ 1.32E-02 1.10E+86 -2.13E+01 6.59E+04/
-!! PLOG/ 1.32E-01 2.29E+65 -1.53E+01 5.26E+04/
-!! PLOG/ 1.00E+00 2.58E+46 -9.96E+00 3.89E+04/
-!! PLOG/ 1.00E+01 5.47E+28 -4.99E+00 2.66E+04/
-!! PLOG/ 1.00E+02 2.51E+18 -2.09E+00 1.89E+04/
-
-A1-+A1-=A1+O-C6H4 1.70E-03 4.570 -5740
-!!O-C6H4+A1CH3=>A2CH3+C2H2 5.80E+03 2.530 5923 !! LLNL, R1 FROM COMMADINI AND BREZINSKY,JPCA 115(2011)5547-5559
-!!O-C6H4+A1=>A2+C2H2 5.80E+03 2.530 5923 !! LLNL, R1 FROM COMMADINI AND BREZINSKY,JPCA 115(2011)5547-5559
-!!O-C6H4+A2=>ANT+C2H2 5.80E+03 2.530 5923 !! LLNL, R1 FROM COMMADINI AND BREZINSKY,JPCA 115(2011)5547-5559
-!!O-C6H4+O2=>O-C6H4O2 2.00E+12 0.000 1000 !! LLNL, OXIDATION PATHWAY FOR BENZYNE is currently missing
-
-C9H7=O-C6H4+C3H3 1.0 1.0 1.0 !! Sundar J. Phys. Chem. A 2021, 125, 13, 2782-2790
-PLOG / 0.01 1.5E+141 -35.09 2.0333E+05 /
-PLOG / 0.10 6.5E+162 -40.36 2.3627E+05 /
-PLOG / 1.00 4.1E+164 -40.30 2.4992E+05 /
-PLOG / 10.00 1.1E+138 -32.75 2.3261E+05 /
-PLOG / 100.00 3.0E+100 -22.45 1.9881E+05 /
-
-C9H7=C7H5+C2H2 1.0 1.0 1.0 !! Sundar J. Phys. Chem. A 2021, 125, 13, 2782-2790
-PLOG / 0.01 9.99E+136 -34.28 1.9510E+05 /
-PLOG / 0.10 2.91E+156 -39.02 2.2525E+05 /
-PLOG / 1.00 4.61E+141 -34.61 2.1984E+05 /
-PLOG / 10.00 3.50E+122 -29.04 2.1112E+05 /
-PLOG / 100.00 1.56E+54 -10.53 1.4403E+05 /
-
-C9H7=C5H5+C4H2 1.0 1.0 1.0 !! Sundar J. Phys. Chem. A 2021, 125, 13, 2782-2790
-PLOG / 0.01 1.12E+135 -33.78 1.9437E+05 /
-PLOG / 0.10 5.32E+155 -38.84 2.2575E+05 /
-PLOG / 1.00 4.96E+156 -38.63 2.3760E+05 /
-PLOG / 10.00 1.99E+111 -26.09 1.9866E+05 /
-PLOG / 100.00 3.46E+74 -16.03 1.6552E+05 /
-
-O-C6H4+C4H4=A2 9.25E+59 -12.759 69025 !! L. Monluc, A. A. Nikolayev, I. A. Medvedkov, V. N. Azyazov, A. N. Morozov, A. M. Mebel, ChemPhysChem 2022, 23, e202100758.
-PLOG / 0.03 3.69E+142 -36.799 1.09E+05 /
-PLOG / 0.03 2.47E+92 -23.669 56446 /
-PLOG / 1 9.50E+119 -29.735 1.06E+05 /
-PLOG / 1 9.05E+68 -16.377 50500 /
-PLOG / 10 4.64E+92 -21.822 92362 /
-PLOG / 10 2.64E+50 -10.83 44694 /
-PLOG / 100 9.25E+59 -12.759 69025 /
-PLOG / 100 3.75E+33 -6.0983 37099 /
-O-C6H4+C4H4=A2-A+H 1.84E+43 -7.5373 87761 !! L. Monluc, A. A. Nikolayev, I. A. Medvedkov, V. N. Azyazov, A. N. Morozov, A. M. Mebel, ChemPhysChem 2022, 23, e202100758.
-PLOG / 0.03 4.79E+51 -10.632 55673 /
-PLOG / 1 9.85E+78 -17.703 94157 /
-PLOG / 1 1.57E+38 -7.0821 51164 /
-PLOG / 10 4.59E+74 -16.217 1.04E+05 /
-PLOG / 10 9.16E+23 -2.9358 49420 /
-PLOG / 100 1.84E+43 -7.5373 87761 /
-PLOG / 100 21516 2.5732 43461 /
-O-C6H4+C4H4=A2-B+H 1.09E+43 -7.4786 87418 !! L. Monluc, A. A. Nikolayev, I. A. Medvedkov, V. N. Azyazov, A. N. Morozov, A. M. Mebel, ChemPhysChem 2022, 23, e202100758.
-PLOG / 0.03 5.61E+51 -10.651 55637 /
-PLOG / 1 1.26E+79 -17.732 94179 /
-PLOG / 1 9.33E+37 -7.0152 50968 /
-PLOG / 10 4.92E+74 -16.226 1.04E+05 /
-PLOG / 10 9.46E+23 -2.9409 49344 /
-PLOG / 100 1.09E+43 -7.4786 87418 /
-PLOG / 100 21461 2.5679 43326 /
-A2=A2-A+H 3.58E+40 -6.5319 1.40E+05 !! L. Monluc, A. A. Nikolayev, I. A. Medvedkov, V. N. Azyazov, A. N. Morozov, A. M. Mebel, ChemPhysChem 2022, 23, e202100758.
-PLOG / 0.03 6.32E+126 -30.611 2.04E+05 /
-PLOG / 0.03 2.64E+66 -14.741 1.40E+05 /
-PLOG / 1 1.02E+102 -23.387 1.93E+05 /
-PLOG / 1 1.72E+43 -7.8696 1.28E+05 /
-PLOG / 10 8.96E+73 -15.604 1.71E+05 /
-PLOG / 10 7.83E+31 -4.5446 1.21E+05 /
-PLOG / 100 3.58E+40 -6.5319 1.40E+05 /
-PLOG / 100 1.21E+25 -2.5744 1.17E+05 /
-A2=A2-B+H 7.59E+44 7.6961 1.45E+05 !! L. Monluc, A. A. Nikolayev, I. A. Medvedkov, V. N. Azyazov, A. N. Morozov, A. M. Mebel, ChemPhysChem 2022, 23, e202100758.
-PLOG / 0.03 4.05E+129 -31.376 2.07E+05 /
-PLOG / 0.03 4.56E+63 -13.928 1.38E+05 /
-PLOG / 1 4.61E+101 -23.297 1.92E+05 /
-PLOG / 1 8.28E+42 -7.7867 1.27E+05 /
-PLOG / 10 3.29E+73 -15.491 1.70E+05 /
-PLOG / 10 3.57E+31 -4.4543 1.21E+05 /
-PLOG / 100 7.59E+44 -7.6961 1.45E+05 /
-PLOG / 100 5.69E+24 -2.4739 1.17E+05 /
-
-
-A1CH2+O-C6H4=>FLUORENE+H 5.12E+12 4.30E-02 2.41E+03!! RATES FROM MATSUGI&MIYOSHI_PCCP14(2012),9722-9728
-
-A1CH2+A1-=C6H5CH2C6H5 1.24E+25 -3.490 3790 !! USED C6H5+C3H5-A FOR PRESSURE DEPENDENCE!
-PLOG / 3.95E-02 2.64E+50 -11.400 12900 / !!
-PLOG / 3.95E-02 6.93E+113 -28.800 63500 / !!
-PLOG / 1.00E+00 2.79E+100 -24.500 62100 / !!
-PLOG / 1.00E+00 1.24E+40 -8.130 9450 / !!
-PLOG / 1.00E+01 3.65E+82 -19.200 53800 / !!
-PLOG / 1.00E+01 7.17E+29 -4.970 5570 / !!
-PLOG / 1.00E+02 6.26E+68 -15.200 47500 / !!
-PLOG / 1.00E+02 1.24E+25 -3.490 3790 / !!
-C6H5CHC6H5+H=C6H5CH2C6H5 1.0E+14 0.0 0.0 !!
-C6H5CH2C6H5+O=>C6H5CHC6H5+OH 1.750E+11 0.700 5884.0
-C6H5CH2C6H5+OH=>C6H5CHC6H5+H2O 2.020E+06 2.200 -437.2
-C6H5CH2C6H5+H=C6H5CHC6H5+H2 8.857E+07 1.847 3337.0
-C6H5CHC6H5=>FLUORENE+H 7.65E+107 -26.919 126128 !! FROM MATSUGI AND MIYOSHI.., PROCI
-PLOG / 1.00E-03 1.86E+61 -15.424 53334 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 22%, MEAN = 28%, MAX = 261% @2006K
-PLOG / 1.00E-02 8.20E+62 -15.441 58146 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 21%, MEAN = 24%, MAX = 172% @2006K
-PLOG / 1.00E-01 2.53E+63 -15.108 63463 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 11%, MEAN = 15%, MAX = 129% @2006K
-PLOG / 1.00E+00 1.28E+55 -12.251 64654 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 6%, MEAN = 7%, MAX = 46% @2006K
-PLOG / 1.00E+01 5.25E+41 -8.027 62831 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 7%, MEAN = 7%, MAX = 35% @550K
-PLOG / 1.00E+02 3.44E+22 -2.299 56830 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN = 18%, MEAN = 20%, MAX = 71% @550K
-
-C6H5CHC6H5+HO2=>A1CHO+A1-+OH 5.0E+12 0.0 0.0
-
-FLUORENE+O=RFLUORENE+OH 1.750E+11 0.700 5884.0
-FLUORENE+OH=RFLUORENE+H2O 2.020E+06 2.200 -437.2
-FLUORENE+H=RFLUORENE+H2 8.857E+07 1.847 3337.0
-RFLUORENE+H=>FLUORENE 8.20E+13 -1.10E-02 4.60E+02 !! FROM DA SILVA AND BOZZELLI, JPCA, 113, 21,(2009),8971-8978
-RFLUORENE+O=>P2XXC12H9+CO 5.75E+14 -0.280 6180
-RFLUORENE+O2=>P2XXC12H9+CO2 6.60E+16 -1.440 31300 !! FROM SINGH ET AL., JPCA, 119 (2015),7528-757
-
-FLUORENE=>RFLUORENE+H 9.03E+21 -2.03E+00 8.34E+04
-PLOG / 3.95E-02 6.26E+95 -2.29E+01 1.36E+05 /!!
-PLOG / 3.95E-02 9.16E+40 -7.93E+00 9.05E+04 /!!
-PLOG / 1.00E+00 4.73E+86 -1.99E+01 1.37E+05 /!!
-PLOG / 1.00E+00 2.06E+35 -6.12E+00 8.88E+04 /!!
-PLOG / 1.00E+01 7.02E+67 -1.45E+01 1.26E+05 /!!
-PLOG / 1.00E+01 4.43E+27 -3.76E+00 8.58E+04 /!!
-PLOG / 1.00E+02 9.81E+41 -7.31E+00 1.06E+05 /!!
-PLOG / 1.00E+02 9.03E+21 -2.03E+00 8.34E+04 /!!
-
-
-RFLUORENE+CH3=MEFLUORENE 2.458E+105 -27.028 47902.1 !SHARMA JPCA 113 (2009) 8871-8882, A*(2/5) FROM C5H5+CH3
-PLOG / 1.00E-02 1.73E+109 -29.182 41899.7 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 -2009 8871-8882
-PLOG / 1.00E+00 4.92E+104 -27.028 47902.1 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 -2009 8871-8882
-PLOG / 1.00E+01 3.30E+93 -23.472 45092.8 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 -2009 8871-8882
-PLOG / 1.00E+02 1.13E+69 -16.254 32127.4 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 -2009 8871-8882
-
-ME-FLUORENE+O2=>MEFLUORENE-J+HO2 2.44E+13 0.000 37334 !! A*EXP(-2) FOR ALLYLIC, A=>DEG*9E+13, E=>DH298+2RT, T=>1000K
-ME-FLUORENE+H=>MEFLUORENE-J+H2 8.59E+07 1.847 3337 !! TABLE 6 ROBINSON CNF 158 (2011) 666-686
-ME-FLUORENE+O=>MEFLUORENE-J+OH 9.56E+01 3.374 174 !! A*2(DEG)/3 AS C3H6+O=>C3H5-A+OH LEONORI J.PHYS.CHEM.C 119 (2015) 14632-14652
-ME-FLUORENE+OH=>MEFLUORENE-J+H2O 2.02E+06 2.200 -437 !! AS C4H8-1+OH=>C4H71-3+H2O VASU JPCA 115 (2011) 2549-2556
-ME-FLUORENE+HO2=>MEFLUORENE-J+H2O2 3.91E-01 3.968 11702 !! AS C4H8-1+HO2=>C4H71-3+H2O2 ZADOR JPCA 115 (2011) 10218-10225
-ME-FLUORENE+CH3=>MEFLUORENE-J+CH4 1.18E+03 2.900 5060 !! TABLE 1 WANG PHYS.CHEM.CHEM.PHYS. 17 (2015) 6255-6273
-ME-FLUORENE+CH3O2=>MEFLUORENE-J+CH3O2H 1.96E-01 3.968 9002 !! A/2 AS C5H6+HO2=MEFLUORENE-J+H2O2
-
-MEFLUORENE-J+H=>ME-FLUORENE 8.20E+13 -0.011 460 !! FROM DA SILVA AND BOZZELLI, JPCA, 113, 21,(2009),8971-8978
-ME-FLUORENE=>MEFLUORENE-J+H 9.03E+21 -2.030 83400
-PLOG / 3.95E-02 6.26E+95 -22.900 136000 / !!
-PLOG / 3.95E-02 9.16E+40 -7.930 90500 / !!
-PLOG / 1.00E+00 4.73E+86 -19.900 137000 / !!
-PLOG / 1.00E+00 2.06E+35 -6.120 88800 / !!
-PLOG / 1.00E+01 7.02E+67 -14.500 126000 / !!
-PLOG / 1.00E+01 4.43E+27 -3.760 85800 / !!
-PLOG / 1.00E+02 9.81E+41 -7.310 106000 / !!
-PLOG / 1.00E+02 9.03E+21 -2.030 83400 / !!
-MEFLUORENE-J+CH3=>A3XC14H10+CH3+H 1.56E+45 -8.840 34900 !! A'=A*2/5 (FOR DEGENERACY)*1/2(FOR STERIC) OF MEFLUORENE-J+CH3=C5H4CH3+H, KUKKADAPU1@LLNL.GOV FIT TO RATE MEFLUORENE-J+CH3=R2+H FROM SHARMA JPCA 113 (2009) 8871-8882
-MEFLUORENE-J+O=>ME-C12H8+CO 5.75E+14 -0.280 6180
-MEFLUORENE-J+O2=>ME-C12H8+CO2 6.60E+16 -1.440 31300 !! FROM SINGH ET AL., JPCA, 119 (2015),7528-757
-
-CH2FLUROENE+H=>A3XC14H10+H 3.63E+31 -4.748 18390 !! SAME AS FULVENE+H=C6H6+H
-PLOG / 1.32E-01 3.46E+26 -3.446 12640 /
-PLOG / 1.00E+00 2.90E+31 -4.748 18390 /
-PLOG / 1.32E+00 1.47E+32 -4.931 19340 /
-PLOG / 1.32E+01 2.43E+36 -5.968 27480 /
-
-RFLUORENE+CH3=>C13H8CH3+H 1.35E+45 -8.266 44134 !! C5H5+CH3=R2+H SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 1.20E+16 -0.576 10870 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 4.60E+31 -4.843 24755 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 4.34E+44 -8.330 38025 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 1.35E+45 -8.266 44134 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-
-C13H8CH3=>A3XC14H10+H 3.00E+12 0.000 50400 !
-PLOG / 3.95E-02 5.96E+96 -24.340 98890 /
-PLOG / 3.95E-02 5.56E+59 -14.280 69460 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.0%, 3.7%
-PLOG / 1.00E+00 3.41E+77 -18.390 92580 /
-PLOG / 1.00E+00 4.47E+56 -12.870 74200 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 3.5%, 6.0%
-PLOG / 1.00E+01 3.06E+74 -17.170 96450 /
-PLOG / 1.00E+01 1.68E+51 -11.130 76410 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 4.7%, 11.6%
-PLOG / 1.00E+02 3.55E+65 -14.220 100500 /
-PLOG / 1.00E+02 9.29E+38 -7.430 76460 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 11.2%, 34.5%
-
-MEFLUORENE+O2=C13H8CH3+HO2 1.22E+13 0.000 33074 !! FROM C5H5CH3+X=C5H4CH3+XH
-MEFLUORENE+H=C13H8CH3+H2 5.41E+04 2.666 1400 !! FROM C5H5CH3+X=C5H4CH3+XH
-MEFLUORENE+O=C13H8CH3+OH 1.44E+07 1.858 2188 !! FROM C5H5CH3+X=C5H4CH3+XH
-MEFLUORENE+OH=C13H8CH3+H2O 6.70E+05 2.110 -1707 !! FROM C5H5CH3+X=C5H4CH3+XH
-MEFLUORENE+HO2=C13H8CH3+H2O2 1.68E+00 3.777 5632 !! FROM C5H5CH3+X=C5H4CH3+XH
-MEFLUORENE+CH3=C13H8CH3+CH4 8.73E-01 3.494 1504 !! FROM C5H5CH3+X=C5H4CH3+XH
-MEFLUORENE+CH3O2=C13H8CH3+CH3O2H 8.42E-01 3.777 5632 !! FROM C5H5CH3+X=C5H4CH3+XH
-
-C13H8CH3=>CH2FLUROENE+H 3.00E+12 0.000 50400 !
-PLOG / 3.95E-02 2.40E+43 -8.770 65980 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 21.2%, 41.4%
-PLOG / 1.00E+00 1.19E+32 -5.240 61940 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 22.8%, 54.4%
-PLOG / 1.00E+01 1.52E+24 -2.830 58750 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 19.8%, 56.7%
-PLOG / 1.00E+02 4.18E+18 -1.140 56390 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 15.5%, 50.7%
-
-MEFLUORENE=>CH2FLUROENE+H2 3.93E+08 3.35E+00 1.10E+05 !!
-PLOG / 1.00E-02 2.43E+77 -21.499 96689 /
-PLOG / 1.00E+00 2.33E+94 -25.069 118634 /
-PLOG / 1.00E+01 1.02E+97 -25.228 126850 /
-PLOG / 1.00E+02 2.49E+84 -21.161 124263 /
-!!
-METHYLINDENE-1=>BENZOFULVENE+H2 3.93E+08 3.35E+00 1.10E+05 !!
-PLOG / 1.00E-02 2.43E+77 -21.499 96689 /
-PLOG / 1.00E+00 2.33E+94 -25.069 118634 /
-PLOG / 1.00E+01 1.02E+97 -25.228 126850 /
-PLOG / 1.00E+02 2.49E+84 -21.161 124263 /
-!!
-METHYLINDENE-2=>BENZOFULVENE+H2 7.75E+93 -25.069 118634 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 24.33E+76 -21.499 96689 / ! 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 23.25E+93 -25.069 118634 / ! 900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 10.20E+96 -25.228 126850 / ! 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 24.93E+83 -21.161 124263 / ! 900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-!!
-MEA2CYC5=>A3XC14H10+H2 3.93E+08 3.35E+00 1.10E+05
-PLOG / 1.00E-02 2.43E+77 -21.499 96689 /
-PLOG / 1.00E+00 2.33E+94 -25.069 118634 /
-PLOG / 1.00E+01 1.02E+97 -25.228 126850 /
-PLOG / 1.00E+02 2.49E+84 -21.161 124263 /
-!!
-CH2FLUROENE=>A3XC14H10 2.95E+31 -4.970 88465 !! TABLE 3 MILLER J.PHYS.CHEM.A 107 (2003) 7783-7799
-PLOG / 3.95E-02 5.62E+81 -19.360 121500 /
-PLOG / 1.00E+00 1.45E+45 -8.900 96999 /
-PLOG / 1.00E+01 2.95E+31 -4.970 88465 /
-
-RFLUORENE+CH3=>A3XC14H10+H+H 1.56E+45 -8.84 3.49E+04 !! A'=A*2/5 (FOR DEGENERACY)*1/2(FOR STERIC) OF C5H5+CH3=C5H4CH3+H ,KUKKADAPU1@LLNL.GOV FIT TO RATE C5H5+CH3=R2+H FROM SHARMA JPCA 113 (2009) 8871-8882
-RFLUORENE+C3H3=>A4XC16H10+H+H 3.10E+13 -0.967 -3270 !! A1CH2+C3H3
-RFLUORENE+C5H5=>A4R5+2H2 0.52E+15 -0.853 7254 !! CAVALLOTTI PROCI 34 (2013) 557-564
-A2CYC5R+C5H5=>A4R5+2H2 0.52E+15 -0.853 7254 !! CAVALLOTTI PROCI 34 (2013) 557-564
-
-A1CH3CH2+C2H2=CH3C9H7+H 3.20E+12 0.00 1.38E+04 !! SAME AS A1CH2+C2H2...KUKKADAPU1@LLNL.GOV ADDITION, NEED MORE INFO ABOUT THIS PATH..
-CH3C9H6+H(+M)=CH3C9H7(+M) 2.6000000E+014 +0.0000000E+000 +0.0000000E+000 !! CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING (WESTERN STATES) 2007
-LOW / +4.4000000E+080 -1.8280000E+001 +1.2994000E+004 / !LOW-PRESSURE-LIMIT
-TROE / +6.8000000E-002 +4.0070000E+002 +4.1360000E+003 +5.5020000E+003 / !TROE PARAMETERS
-CO / 1.500 / CO2 / 2.000 / H2O / 6.000 / H2 / 2.000 / CH4 / 2.000 / !3RD BODY COLLIDER EFFICIENCIES
-
-OA2CH3=CH3C9H6+CO 2.500E+14 0.000 54450.0 !! HPL CARSTENSEN IJCK 44 (2012) 75-89 !!
-CH3C9H7+O2=CH3C9H6+HO2 4.0E+13 0 37150.0
-CH3C9H7+HO2=CH3C9H6+H2O2 1.1E+4 2.6 12900.0
-CH3C9H7+OH=CH3C9H6+H2O 3.08E+6 2.0 0.0
-CH3C9H7+H=CH3C9H6+H2 8.59E+07 1.847 3337 !! TABLE 6 ROBINSON CNF 158 (2011) 666-686
-CH3C9H7+O=CH3C9H6+OH 4.8E+4 2.71 1100.0
-CH3C9H7+HCO=CH3C9H6+CH2O 7.20E+06 1.90 17010.0
-CH3C9H7+C2H3=CH3C9H6+C2H4 1.20E-01 4.00 0.0
-CH3C9H7+CH3=CH3C9H6+CH4 1.18E+03 2.900 5060.0 !! FROM C5H6+CH3
-
-CH3C9H7+A-C3H5=CH3C9H6+C3H6 6.00E+12 0.00 15000.0
-CH3C9H7+C3H3=CH3C9H6+A-C3H4 6.00E+12 0.00 12000.0
-CH3C9H7+C3H3=CH3C9H6+P-C3H4 6.00E+12 0.00 12000.0
-CH3C9H7+N-C4H5=CH3C9H6+C4H6 3.00E+12 0.00 5000.0
-CH3C9H7+OH=>CO+A1CH3-+C2H4 1.88E+36 -7.80 7060.23 ! IND+OH
-CH3C9H7+C2H3=A2CH3+CH3 2.12E+67 -16.08 42640.0
-CH3C9H7+C5H5=>A2CH3+N-C4H5 5.00E+09 0.00 0.0
-CH3C9H7+A2-A=CH3C9H6+A2 6.00E+12 0.00 6000.0
-CH3C9H7+A2-B=CH3C9H6+A2 6.00E+12 0.00 6000.0
-CH3C9H7+H=C9H8+CH3 5.78E+13 0.00 8088.0 !A2CH3+H=A2+CH3
-
-A1C2HX2+CH3=C2HIC9H8 8.15E+39 -7.240 44240
-PLOG / 3.95E-02 1.03E+97 -24.510 62050 /
-PLOG / 3.95E-02 6.22E+63 -15.450 36140 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.7%, 5.6%
-PLOG / 1.00E+00 4.74E+44 -9.174 34505 /
-PLOG / 1.00E+00 2.48E+73 -17.255 55144 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=6% @1800K
-!REFIT!PLOG / 1.00E+00 8.88E+26 -3.560 28590 /
-!REFIT!PLOG / 1.00E+00 -2.03E+44 -8.240 46480 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 14.3%
-PLOG / 1.00E+01 1.17E+63 -14.050 52400 /
-!!! PLOG/1.000E+01 9.40E+32 -13.59 -15930.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.9%, 14.2%
-PLOG / 1.00E+02 2.14E+52 -10.702 53427 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=7%, MEAN=49%, MAX=1649% @500K
-!REFIT!PLOG / 1.00E+02 -5.06E+69 -16.210 56120 /
-!REFIT!PLOG / 1.00E+02 2.54E+48 -9.720 46870 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 16.7%, 46.6%
-
-C2HC6H4CHCCH2+H=C2HIC9H8 2.79E+30 -5.390 12020 !! PHENYLALLENE+H=C9H9
-PLOG / 3.95E-02 2.70E+103 -26.450 54870 /
-PLOG / 3.95E-02 1.41E+72 -18.020 30540 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.0%, 5.8%
-PLOG / 1.00E+00 1.56E+85 -20.680 51620 /
-PLOG / 1.00E+00 1.51E+55 -12.700 27360 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 7.3%
-PLOG / 1.00E+01 1.79E+77 -18.070 53070 /
-PLOG / 1.00E+01 7.85E+41 -8.680 24040 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.8%, 11.9%
-PLOG / 1.00E+02 2.03E+50 -10.310 39328 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=8%, MEAN=105%, MAX=3802% @500K
-!REFIT!PLOG / 1.00E+02 -2.32E+64 -14.790 40020 /
-!REFIT!PLOG / 1.00E+02 2.65E+46 -9.360 31890 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.9%, 57.7%
-
-C2HC6H4CH2CCH+H=C2HIC9H8 2.52E+28 -4.260 10400 !! 3-PHENYLPROPYNE+H=C9H9 (W6)
-PLOG / 3.95E-02 3.45E+110 -28.300 58570 /
-PLOG / 3.95E-02 1.44E+64 -15.500 24120 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.6%, 5.6%
-!REFIT!PLOG / 1.00E+00 7.35E+24 -2.880 14760 /
-!REFIT!PLOG / 1.00E+00 -1.13E+44 -8.050 34330 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.7%, 8.4%
-PLOG / 1.00E+00 2.13E+45 -9.480 20719 /
-PLOG / 1.00E+00 3.27E+85 -20.715 48549 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=13% @1790K
-PLOG / 1.00E+01 1.33E+76 -17.700 48690 /
-PLOG / 1.00E+01 4.49E+43 -9.080 21710 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.4%, 12.6%
-PLOG / 1.00E+02 3.51E+59 -12.800 43270 /
-PLOG / 1.00E+02 1.15E+52 -12.000 24920 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 11.6%, 47.8%
-
-C2HC6H4C3H4=C2HIC9H8 2.43E+31 -5.610 76640
-!REFIT!PLOG / 3.95E-02 -8.92E+112 -30.410 104300 /
-!REFIT!PLOG / 3.95E-02 1.09E+89 -23.190 93200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.2%, 2.4%
-PLOG / 3.95E-02 7.51E+101 -29.211 81228 /
-PLOG / 3.95E-02 8.83E+102 -26.953 107418 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=0%, MEAN=0%, MAX=1% @800K
-PLOG / 1.00E+00 2.32E+113 -28.950 129800 /
-PLOG / 1.00E+00 1.55E+87 -22.180 102100 / ! FIT BTW. 800 AND 1800 K WITH MAE OF 1.7%, 4.7%
-PLOG / 1.00E+01 3.05E-71 23.180 5177 /
-!! PLOG/1.000E+01 2.41E-73 22.38 -8530.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 288.9%, 1472.3%
-!!BAD EA PLOG/1.000E+02 1.72E-137 36.32 -78690.0/
-PLOG / 1.00E+02 2.43E+31 -5.610 76640 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 59.1%, 303.4%
-
-A1C2H-+A-C3H4=C2HIC9H8 2.78E+27 -4.990 9962 !! WELL 6
-PLOG / 3.95E-02 1.02E+102 -26.000 56380 /
-PLOG / 3.95E-02 4.86E+51 -12.100 19710 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.3%, 6.7%
-PLOG / 1.00E+00 1.07E+17 -1.435 6240 /
-PLOG / 1.00E+00 3.40E+59 -13.333 35444 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=14% @500K
-PLOG / 1.00E+01 2.44E+13 -0.276 5121 /
-PLOG / 1.00E+01 7.72E+47 -9.787 31202 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=7%, MEAN=7%, MAX=30% @2000K
-!REFIT!PLOG / 1.00E+00 1.96E-01 4.320 1317 /
-!REFIT!PLOG / 1.00E+00 -6.50E+25 -2.830 28270 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 0.9%, 1.6%
-!REFIT!PLOG / 1.00E+01 3.44E-03 4.830 493 /
-!REFIT!PLOG / 1.00E+01 -2.90E+14 0.380 21230 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.0%, 3.6%
-PLOG / 1.00E+02 5.20E+63 -13.790 51520 /
-PLOG / 1.00E+02 2.46E+20 -2.210 9425 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.6%, 12.4%
-
-C2HC6H4CH2CCH+H=A1C2HX2+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 4.13E+67 -15.220 45740 /
-PLOG / 3.95E-02 1.65E+191 -55.530 77640 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.4%, 15.7%
-PLOG / 1.00E+00 5.80E+84 -19.720 68460 /
-PLOG / 1.00E+00 2.03E+50 -10.370 40550 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.8%, 8.3%
-PLOG / 1.00E+01 2.73E+73 -16.320 68430 /
-PLOG / 1.00E+01 4.60E+48 -9.980 46080 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.2%, 9.6%
-PLOG / 1.00E+02 3.75E+30 -4.790 45110 /
-PLOG / 1.00E+02 1.27E+74 -16.260 81020 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 7.1%, 16.4%
-
-A1C2HX2+CH3=>IND-C2HA+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 5.45E+44 -8.940 43600 /
-PLOG / 3.95E-02 4.52E+190 -56.260 84840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.9%, 15.4%
-PLOG / 1.00E+00 4.37E+40 -7.540 50240 /
-PLOG / 1.00E+00 8.28E+73 -19.500 51580 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.2%, 11.2%
-PLOG / 1.00E+01 1.34E+40 -7.250 58570 /
-PLOG / 1.00E+01 4.67E+57 -14.320 51840 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.5%, 6.3%
-PLOG / 1.00E+02 1.83E+153 -43.730 97260 /
-PLOG / 1.00E+02 1.43E+32 -4.970 62340 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 6.6%, 22.3%
-
-C2HC6H4C3H4=>IND-C2HA+H 7.00E+12 0.000 31300 !!
-!!PLOG / 3.95E-02 4.53E+43 -9.550 51270 /
-!!PLOG / 3.95E-02 4.21E+02 -10.870 -108500 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 0.9%
-!!PLOG / 1.00E+00 3.75E+140 -35.040 167400 /
-!!PLOG / 1.00E+00 2.39E+45 -9.800 56170 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.5%, 5.3%
-!!PLOG / 1.00E+01 2.36E+29 -5.110 49770 /
-!!PLOG / 1.00E+01 1.70E+32 -6.070 49990 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.5%, 81.6%
-!!PLOG / 1.00E+02 2.47E+30 -5.210 54090 /
-!!PLOG / 1.00E+02 2.53E+10 -8.510 -11670 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 17.3%, 72.7%
-
-!!PLOG/3.947E-02 4.53E+43 -9.55 51270.0/
-!!PLOG/3.947E-02 4.21E+02 -10.87 -108500.0/ ! fit btw. 800 and 1650 K with MAE of 0.3%, 0.9%
-PLOG/3.947E-02 1.27E+42 -9.11 50180.0/ ! fit btw. 800 and 1650 K with MAE of 0.8%, 2.4%
-!!PLOG/1.000E+00 3.75E+140 -35.04 167400.0/
-!!PLOG/1.000E+00 2.39E+45 -9.80 56170.0/ ! fit btw. 800 and 2000 K with MAE of 1.5%, 5.3%
-PLOG/1.000E+00 2.83E+37 -7.50 51480.0/ ! fit btw. 800 and 2000 K with MAE of 3.0%, 8.2%
-PLOG/1.000E+01 2.36E+29 -5.11 49770.0/
-PLOG/1.000E+01 1.70E+32 -6.07 49990.0/ ! fit btw. 500 and 2500 K with MAE of 20.5%, 81.6%
-!!PLOG/1.000E+02 2.47E+30 -5.21 54090.0/
-!!PLOG/1.000E+02 2.53E+10 -8.51 -11670.0/ ! fit btw. 500 and 2500 K with MAE of 17.3%, 72.7%
-PLOG/1.000E+02 1.07E+28 -4.55 52400.0/ ! avoid large negative activation energy, fit btw. 500 and 2500 K with MAE of 21.1%, 72.4%
-
-C2HC6H4C3H4=A1C2HX2+CH3 2.25E+24 -3.070 77780
-PLOG / 3.95E-02 1.45E+65 -18.700 60330 /
-PLOG / 3.95E-02 7.58E+73 -18.060 94590 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.7%, 1.5%
-PLOG / 1.00E+00 8.95E+55 -12.360 91840 /
-PLOG / 1.00E+00 1.78E+58 -13.210 92120 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 1.6%, 3.7%
-PLOG / 1.00E+01 2.06E+25 -3.520 74030 /
-PLOG / 1.00E+01 4.56E+23 -4.020 65740 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 44.1%, 182.6%
-PLOG / 1.00E+02 5.52E+36 -6.530 86670 /
-PLOG / 1.00E+02 1.29E+07 -7.740 8591 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.6%, 127.8%
-
-A1C2H-+P-C3H4=A1C2HX2+CH3 1.00E+00 0.000 0
-PLOG / 3.95E-02 5.00E+44 -9.200 25970 /
-PLOG / 3.95E-02 3.30E+24 -2.850 25950 /
-PLOG / 1.00E+00 6.60E+37 -6.830 28280 /
-PLOG / 1.00E+00 3.44E+92 -20.530 118800 /
-PLOG / 1.00E+01 8.50E+35 -6.070 32100 /
-PLOG / 1.00E+01 3.06E+167 -49.310 65090 /
-PLOG / 1.00E+02 5.70E+51 -10.350 48980 /
-PLOG / 1.00E+02 2.78E+09 1.300 18040 /
-
-C2HC6H4CHCCH2+H=C2HC6H4CH2CCH2 1.53E+34 -5.830 27070 !! DD
-PLOG / 3.95E-02 5.79E+72 -19.230 23700 /
-!!PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.8%, 1.6%
-PLOG / 1.00E+00 1.49E+80 -20.370 35670 /
-PLOG / 1.00E+00 7.42E+53 -13.120 17940 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.1%, 0.4%
-PLOG / 1.00E+01 2.14E+72 -17.440 37820 /
-PLOG / 1.00E+01 2.86E+42 -9.270 15520 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+02 5.68E+63 -14.500 38610 /
-PLOG / 1.00E+02 2.79E+30 -5.390 12020 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.9%, 3.6%
-
-C2HC6H4CH2CCH+H=C2HC6H4CH2CCH2 1.73E+36 -6.210 24770 !!DD
-PLOG / 3.95E-02 1.63E+76 -20.140 22130 /
-!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! FIT BTW. 500 AND 900 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+00 3.47E+73 -18.250 28320 /
-PLOG / 1.00E+00 2.50E+51 -12.450 12660 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.8%, 1.4%
-PLOG / 1.00E+01 8.36E+74 -17.980 36160 /
-PLOG / 1.00E+01 2.71E+46 -10.220 14700 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 0.6%, 1.1%
-PLOG / 1.00E+02 1.39E+66 -14.960 36990 /
-PLOG / 1.00E+02 3.80E+33 -6.060 10970 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 1.8%, 3.4%
-
-!!1-PHENYLALLYL (W8+W9) A1C2H+PROPYNE (R1) 3.78E+19 -1.68 81690.0
-C2HC6H4C3H4=A1C2H-+A-C3H4 2.43E+31 -5.610 76640
-!! BAD EA PLOG/3.947E-02 6.79E-290 84.89 -129500.0/
-PLOG / 3.95E-02 1.56E+86 -21.610 108200 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.3%, 1.0%
-PLOG / 1.00E+00 5.50E+81 -19.840 112700 /
-PLOG / 1.00E+00 1.07E+85 -20.240 126100 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.5%
-PLOG / 1.00E+01 1.72E+23 -2.880 79750 /
-PLOG / 1.00E+01 6.49E+20 -3.730 66200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 59.1%, 213.8%
-PLOG / 1.00E+02 5.29E+12 -9.920 13750 /
-PLOG / 1.00E+02 4.55E+37 -6.740 94650 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 33.9%, 167.7%
-
-C2HC6H4C3H4=>CH2C6H4C2H+C2H2 7.69E+23 -3.360 73920 !!
-!REFIT!PLOG / 3.95E-02 -2.82E+85 -21.860 97460 /
-!REFIT!PLOG / 3.95E-02 2.18E+68 -16.680 89740 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 1.1%, 2.1%
-!REFIT!PLOG / 1.00E+00 -8.76E+53 -12.180 84110 /
-!REFIT!PLOG / 1.00E+00 5.55E+43 -9.100 79380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 3.5%, 7.1%
-!REFIT!PLOG / 1.00E+01 -1.03E+28 -4.710 68590 /
-!REFIT!PLOG / 1.00E+01 3.75E+19 -2.140 64910 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 24.1%, 73.4%
-PLOG / 3.95E-02 5.00E+47 -14.818 85031 /
-PLOG / 3.95E-02 3.71E+72 -17.647 98840 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=13% @820K
-PLOG / 1.00E+00 4.91E+49 -10.626 89225 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=17% @800K
-PLOG / 1.00E+01 9.02E-11 -0.897 78213 /
-PLOG / 1.00E+01 4.85E+25 -3.724 74722 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=133%, MAX=6028% @500K
-PLOG / 1.00E+02 1.65E+24 -3.170 78210 /
-PLOG / 1.00E+02 7.69E+23 -3.360 73920 / ! FIT BTW. 700 AND 2500 K WITH MAE OF 27.7%, 96.9%
-
-CH2C6H4C2H+C3H3=>H+H+A2C2HA 1.55E+13 -0.967 -3266 !!!SIMPLIFIED RATE FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218.
-CH2C6H4C2H+C3H3=>H+H+A2C2HB 1.55E+13 -0.967 -3266 !!!SIMPLIFIED RATE FROM MATSUGI AND MIYOSHI, IJCK 44 (2012), 206-218.
-
-C2HC6H4C3H4=C2HC6H4CCCH3+H 2.46E+34 -5.980 87200 !!
-!! BAD EA PLOG/3.947E-02 1.01E+38 -19.88 -48060.0/
-PLOG / 3.95E-02 1.30E+77 -19.120 98310 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 0.8%, 1.9%
-PLOG / 1.00E+00 2.40E+80 -19.720 105700 /
-PLOG / 1.00E+00 1.24E+79 -18.720 116700 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 0.6%, 1.3%
-!! BAD EA PLOG / 1.00E+01 4.75E+33 -5.930 82770 /
-!! BAD EA PLOG/1.000E+01 1.70E+13 -9.60 -4167.0/ ! FIT BTW. 600 AND 2500 K WITH MAE OF 28.1%, 78.5%
-PLOG / 1.00E+02 1.13E+07 -9.030 1222 /
-PLOG / 1.00E+02 2.46E+34 -5.980 87200 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 27.0%, 135.1%
-
-C2HC6H4C3H4=C2HC6H4CHCCH2+H 2.14E+37 -6.450 82110 !!
-PLOG / 3.95E-02 1.04E+65 -15.220 86670 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 2.6%, 4.8%
-PLOG / 1.00E+00 4.18E+37 -6.940 74380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 6.5%, 11.9%
-PLOG / 1.00E+01 2.48E+13 -0.090 57210 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 37.1%, 107.3%
-PLOG / 1.00E+02 1.18E+15 -0.480 59370 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.0%, 66.3%
-
-
-C2HC6H4C3H4=C2HC6H4CH2CCH+H 2.07E+33 -5.460 92600
-!REFIT!PLOG / 3.95E-02 -1.22E+91 -24.160 147000 /
-!REFIT!PLOG / 3.95E-02 1.66E+76 -18.590 103900 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 5.1%, 8.9%
-!REFIT!PLOG / 1.00E+00 -2.72E+62 -14.420 94520 /
-!REFIT!PLOG / 1.00E+00 8.20E+50 -10.940 89190 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 4.3%, 7.8%
-PLOG / 3.95E-02 2.54E+64 -15.217 96246 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=17% @800K
-PLOG / 1.00E+00 8.37E+57 -12.758 99701 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=16% @800K
-PLOG / 1.00E+01 1.84E+17 -3.130 58000 /
-PLOG / 1.00E+01 9.76E+54 -11.660 102700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 2.1%, 5.1%
-PLOG / 1.00E+02 2.07E+33 -5.460 92600 /
-PLOG / 1.00E+02 1.52E+33 -5.600 88570 / ! FIT BTW. 600 AND 2500 K WITH MAE OF 31.5%, 139.0%
-
-A1C2H-+A-C3H4=C2HC6H4CH2CCH2 1.23E+20 -2.210 9425 !! WELL 11
-PLOG / 3.95E-02 5.40E+55 -14.530 15760 /
-!PLOG/3.947E-02 0.00E+00 0 0.0/
-PLOG / 1.00E+00 1.30E+54 -13.110 20520 /
-PLOG / 1.00E+00 4.94E+38 -10.620 1329 /
-PLOG / 1.00E+01 3.62E+91 -23.600 47000 /
-PLOG / 1.00E+01 1.67E+25 -4.190 9106 /
-PLOG / 1.00E+02 6.20E+46 -9.950 27540 /
-PLOG / 1.00E+02 5.60E+27 -4.990 9962 /
-
-CH3C6H4C2H(+M)=A1C2H-+CH3(+M) +1.9500000E+027 -3.1600000E+000 +1.0744700E+005
-LOW / +1.0000000E+098 -2.2966000E+001 +1.2208000E+005 /
-TROE / +7.0545620E-001 +9.9999890E+009 +4.5991800E+002 +8.2139380E+009 /
-CH3C6H4C2H=CH2C6H4C2H+H 1.090E+15 0.00 87463.4
-
-CH3C6H4C2H+O2=CH2C6H4C2H+HO2 2.180E+07 2.50 46045.0
-CH3C6H4C2H+HO2=CH2C6H4C2H+H2O2 7.00E+02 3.00 12000.0
-CH3C6H4C2H+H=CH2C6H4C2H+H2 6.470E+00 3.98 3384.0
-CH3C6H4C2H+OH=CH2C6H4C2H+H2O 1.770E+05 2.394 -601.8
-CH3C6H4C2H+O=CH2C6H4C2H+OH 6.00E+10 0.7 7632.0
-CH3C6H4C2H+CH3=CH2C6H4C2H+CH4 2.210E+00 3.50 5675.0
-CH3C6H4C2H+CH3O2=CH2C6H4C2H+CH3O2H 1.020E+04 2.50 12339.3
-CH3C6H4C2H+CH3O=CH2C6H4C2H+CH3OH 2.120E+10 0.00 4680.0
-CH3C6H4C2H+HCO=CH2C6H4C2H+CH2O 3.77E+13 0.00 23787.4
-CH3C6H4C2H+C2H3=CH2C6H4C2H+C2H4 2.21E+00 3.50 4680.0
-CH3C6H4C2H+A1O=CH2C6H4C2H+A1OH 1.60E+12 0.00 15100.0
-CH3C6H4C2H+OH=A1CH3+HCCO 1.00E+13 0.00 0.00
-CH2C6H4C2H+O=>A1C2H+HCO 7.0E+12 0.329 636 !! FROM A1CH2+O=C6H6+HCO
-
-CH2C6H4C2H+C2H2=>IND-C2HA+H 2.81E-06 4.712 1417!! ! MEBEL ET ET AL.
-PLOG/3.947E-02 1.54E+31 -5.6 22640.0 / !!!
-PLOG/3.947E-02 1.40E+08 0.91 1.01E+04/
-PLOG/1.000E+00 2.24E+36 -6.98E+00 2.73E+04/
-PLOG/1.000E+00 1.08E+55 -1.13E+01 7.27E+04/
-PLOG/1.000E+01 6.32E+194 -4.78E+01 2.46E+05/
-PLOG/1.000E+01 1.85E+42 -8.50E+00 3.49E+04/
-PLOG/1.000E+02 5.70E+44 -8.96E+00 4.35E+04/
-PLOG/1.000E+02 7.20E+175 -5.20E+01 7.64E+04/
-
-
-CH2C6H4C2H3+C2H2=>C6H5-C5H5+H 2.81E-06 4.712 1417 !! ! MEBEL ET ET AL.!!BISCUIT PRODUCT SHOULD B VINYL-INDENE
-PLOG / 3.95E-02 1.54E+31 -5.600 22640 /
-PLOG / 3.95E-02 1.40E+08 0.910 10100 /
-PLOG / 1.00E+00 2.24E+36 -6.980 27300 /
-PLOG / 1.00E+00 1.08E+55 -11.300 72700 /
-PLOG / 1.00E+01 6.32E+194 -47.800 246000 /
-PLOG / 1.00E+01 1.85E+42 -8.500 34900 /
-PLOG / 1.00E+02 5.70E+44 -8.960 43500 /
-PLOG / 1.00E+02 7.20E+175 -52.000 76400 /
-
-CH2C6H4C2H3+C3H3=>A2C2H3A+H+H 3.10E+13 -0.967 -3266 !! A1CH2+C3H3_MIYOSHI&MATSUGI SIMPLIFIED RATES..
-
-A1C2H3-+CH3=CH3C6H4C2H3 5.000E+13 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-CH3C6H4C2H3+H=>C9H8+H+H2 3.980E+02 3.44 3120.0 ! MARINOV 1996
-CH3C6H4C2H3+OH=CH2C6H4C2H3+H2O 1.77E+05 2.39 -602
-CH3C6H4C2H3+O2=CH2C6H4C2H3+HO2 21800000.0 2.50E+00 4.60E+04 !! P
-CH3C6H4C2H3+O=A1CH3-+CH3CO +3.50E+013 +0.0000000E+000 +2.8320000E+003 !! NIST WEBSITE RATE, KUKKADAPU1@LLNL.GOV
-CH2C6H4C2H3+O=>A1C2H3+HCO 7.00E+12 0.329 686 !! FROM C6H5CH2+O=C6H6+HCO
-
-A1C2H-+P-C3H4=C2HC6H4CHCCH3 9.16E+20 -2.400 9287 !! A1C2H-+P-C3H4=C9H9 (W1)
-PLOG / 3.95E-02 8.20E+95 -25.460 39640 /
-PLOG / 3.95E-02 2.54E+67 -17.610 20960 /
-PLOG / 1.00E+00 1.32E+91 -23.210 45020 /
-PLOG / 1.00E+00 9.90E+53 -12.980 18690 /
-PLOG / 1.00E+01 7.30E+80 -19.740 44800 /
-PLOG / 1.00E+01 3.16E+38 -8.000 14010 /
-PLOG / 1.00E+02 1.83E+66 -15.150 41190 /
-PLOG / 1.00E+02 4.52E+26 -4.230 10160 /
-
-C2HC6H4CCCH3+H=C2HC6H4CHCCH3 1.65E+22 -2.570 9984 !!1-PHENYLPROPYNE+H=C9H9 (W1)
-PLOG / 3.95E-02 3.75E+92 -24.100 40150 /
-PLOG / 3.95E-02 6.39E+61 -15.620 20010 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.3%
-PLOG / 1.00E+00 3.03E+90 -22.770 46360 /
-PLOG / 1.00E+00 7.44E+50 -11.800 18420 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.1%
-PLOG / 1.00E+01 4.27E+74 -17.770 41800 /
-PLOG / 1.00E+01 4.79E+42 -9.170 15950 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.1%, 3.2%
-PLOG / 1.00E+02 1.32E+66 -15.000 41520 /
-PLOG / 1.00E+02 6.17E+27 -4.440 11100 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.2%, 4.1%
-
-C2HC6H4CHCCH2+H=C2HC6H4CHCCH3 1.93E+22 -2.540 8197 !! 1-PHENYLALLENE+H=C9H9 (W1)
-PLOG / 3.95E-02 4.70E+94 -24.740 38820 /
-PLOG / 3.95E-02 3.68E+63 -16.160 18520 / ! FIT BTW. 500 AND 1125 K WITH MAE OF 0.7%, 1.4%
-PLOG / 1.00E+00 6.19E+92 -23.440 45390 /
-PLOG / 1.00E+00 1.73E+52 -12.200 16950 / ! FIT BTW. 500 AND 1375 K WITH MAE OF 1.1%, 2.3%
-PLOG / 1.00E+01 1.64E+82 -19.930 44570 /
-PLOG / 1.00E+01 3.35E+38 -7.810 12730 / ! FIT BTW. 500 AND 1500 K WITH MAE OF 2.2%, 3.7%
-PLOG / 1.00E+02 1.08E+68 -15.500 40820 /
-PLOG / 1.00E+02 7.51E+27 -4.430 9239 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 2.4%, 4.4%
-
-A1C2H-+P-C3H4=C2HC6H4CCCH3+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 1.11E+38 -7.150 22960 /
-PLOG / 3.95E-02 1.23E+35 -5.720 36950 /
-PLOG / 1.00E+00 8.20E+71 -16.720 48560 /
-PLOG / 1.00E+00 2.40E+21 -2.120 18960 /
-PLOG / 1.00E+01 6.20E+41 -7.710 35890 /
-PLOG / 1.00E+01 3.22E+127 -36.200 53610 /
-PLOG / 1.00E+02 7.20E+43 -8.090 43440 /
-PLOG / 1.00E+02 3.32E+35 -7.100 25120 /
-
-A1C2H-+P-C3H4=>IND-C2HA+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 1.44E+79 -19.500 52250 /
-PLOG / 3.95E-02 6.60E+33 -6.300 26200 /
-PLOG / 1.00E+00 1.13E+42 -8.330 41100 /
-PLOG / 1.00E+00 1.91E+115 -33.580 52640 /
-PLOG / 1.00E+01 3.40E+44 -8.840 52450 /
-PLOG / 1.00E+01 3.92E+48 -11.920 39280 /
-PLOG / 1.00E+02 7.10E-04 4.010 25520 /
-PLOG / 1.00E+02 2.48E+41 -7.860 61110 /
-
-A1C2H-+P-C3H4=>C2HC6H4CHCCH2+H 1.00E+00 0.000 0
-PLOG / 3.95E-02 3.62E+35 -6.470 22610 /
-PLOG / 3.95E-02 5.70E+29 -4.250 33130 /
-PLOG / 1.00E+00 6.20E+72 -17.030 50020 /
-PLOG / 1.00E+00 2.46E+19 -1.540 19050 /
-PLOG / 1.00E+01 1.96E+38 -6.720 34910 /
-PLOG / 1.00E+01 2.78E+142 -41.040 59060 /
-PLOG / 1.00E+02 3.06E+41 -7.420 43220 /
-PLOG / 1.00E+02 1.21E+33 -6.410 24950 /
-
-
-!Hydrogen Abstraction pathway to C10H9 surface estimated using RMG for C5H5C5H5-1B+C5H5=C5H5C5H4-1B+C5H6
-C5H5C5H5-1A+C5H5=C5H5C5H4-1A+C5H6 1.13138e-3 4.34 11.369e+03
-C5H5C5H5-1B+C5H5=C5H5C5H4-1B+C5H6 1.13138e-3 4.34 11.369e+03
-C5H5C5H5-1C+C5H5=C5H5C5H4-1B+C5H6 1.13138e-3 4.34 11.369e+03
-C5H5C5H5-1D+C5H5=C5H5C5H4-1B+C5H6 1.13138e-3 4.34 11.369e+03
-C5H5C5H5-1E+C5H5=C5H5C5H4-1C+C5H6 1.13138e-3 4.34 11.369e+03
-C5H5C5H5-1F+C5H5=C5H5C5H4-1C+C5H6 1.13138e-3 4.34 11.369e+03
-
-
-C5H5C5H5-1B(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.319e+00 7.533e-01 -1.136e-01 -1.624e-03 /
- CHEB/ 7.509e+00 1.258e+00 -1.409e-01 -2.086e-02 /
- CHEB/ -7.195e-01 7.515e-01 -1.794e-04 -3.266e-02 /
- CHEB/ -4.994e-01 3.122e-01 7.017e-02 -1.591e-02 /
- CHEB/ -2.196e-01 6.091e-02 6.542e-02 7.777e-03 /
- CHEB/ -8.774e-02 -2.899e-02 2.909e-02 1.994e-02 /
-C5H5C5H5-1C(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.344e+00 -8.596e-01 -2.265e-01 4.187e-03 /
- CHEB/ 1.196e+01 2.039e+00 -2.406e-01 -3.975e-02 /
- CHEB/ -5.138e-01 1.078e+00 2.700e-02 -5.688e-02 /
- CHEB/ -4.718e-01 4.118e-01 1.046e-01 -1.789e-02 /
- CHEB/ -3.075e-01 9.316e-02 7.329e-02 1.391e-02 /
- CHEB/ -1.583e-01 -2.117e-02 2.835e-02 2.086e-02 /
-C5H5C5H5-1D(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -5.217e+00 -2.268e+00 -3.706e-01 1.227e-02 /
- CHEB/ 1.355e+01 2.921e+00 -2.960e-01 -7.027e-02 /
- CHEB/ -4.504e-01 1.299e+00 9.966e-02 -6.655e-02 /
- CHEB/ -4.056e-01 4.497e-01 1.261e-01 -1.788e-03 /
- CHEB/ -2.802e-01 1.063e-01 6.112e-02 2.017e-02 /
- CHEB/ -1.841e-01 -2.483e-02 1.838e-02 1.648e-02 /
-C5H5C5H5-1E(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -6.633e+00 -3.552e+00 -5.500e-01 1.817e-02 /
- CHEB/ 1.482e+01 3.799e+00 -3.294e-01 -1.146e-01 /
- CHEB/ -4.686e-01 1.475e+00 1.805e-01 -7.450e-02 /
- CHEB/ -3.451e-01 5.039e-01 1.484e-01 7.074e-03 /
- CHEB/ -2.543e-01 1.366e-01 6.427e-02 1.977e-02 /
- CHEB/ -2.031e-01 -2.810e-02 2.253e-02 1.519e-02 /
-C5H5C5H5-1F(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.428e+00 -8.793e-01 -2.164e-01 8.201e-04 /
- CHEB/ 1.069e+01 1.971e+00 -2.232e-01 -3.776e-02 /
- CHEB/ -4.016e-01 1.074e+00 -1.511e-02 -3.311e-02 /
- CHEB/ -4.332e-01 4.130e-01 6.845e-02 -1.275e-02 /
- CHEB/ -2.688e-01 6.929e-02 6.306e-02 6.373e-03 /
- CHEB/ -1.386e-01 -2.380e-02 1.752e-02 1.629e-02 /
-C5H5-C5H5(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -6.756e+00 -3.127e-01 -3.899e-01 1.816e-02 /
- CHEB/ 1.439e+01 1.775e+00 -1.044e-02 -9.299e-02 /
- CHEB/ -1.348e-01 7.721e-01 1.018e-01 -4.758e-03 /
- CHEB/ -4.789e-01 4.512e-01 1.333e-02 2.692e-02 /
- CHEB/ -3.131e-01 1.439e-01 2.009e-02 1.288e-02 /
- CHEB/ -1.850e-01 2.932e-02 1.343e-03 8.506e-03 /
-C5H5CHCHCHCHCH2(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.183e+01 -1.773e+00 -5.017e-01 -1.531e-02 /
- CHEB/ 1.834e+01 2.070e+00 -2.820e-03 -6.207e-02 /
- CHEB/ -1.842e-01 1.021e+00 -1.365e-02 4.095e-02 /
- CHEB/ -5.571e-01 5.057e-01 6.888e-03 3.397e-03 /
- CHEB/ -2.560e-01 1.612e-01 1.668e-02 -5.150e-04 /
- CHEB/ -9.496e-02 5.120e-02 -9.289e-03 3.231e-03 /
-CC7CC5-4A(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.000e+01 -3.102e+00 -5.696e-01 -7.211e-02 /
- CHEB/ 2.545e+01 2.422e+00 4.712e-02 -2.964e-02 /
- CHEB/ -9.797e-02 1.174e+00 -4.916e-02 6.750e-02 /
- CHEB/ -5.526e-01 5.522e-01 2.502e-02 -8.518e-03 /
- CHEB/ -1.526e-01 1.714e-01 2.333e-02 2.038e-03 /
- CHEB/ -4.686e-02 7.577e-02 -2.001e-02 4.080e-03 /
-CC7CC5-4B(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.156e+01 -4.123e+00 -8.137e-01 -7.200e-02 /
- CHEB/ 2.675e+01 3.031e+00 8.680e-02 -7.400e-02 /
- CHEB/ -5.667e-02 1.206e+00 1.309e-02 7.136e-02 /
- CHEB/ -4.750e-01 6.065e-01 3.897e-02 -3.717e-03 /
- CHEB/ -1.523e-01 2.194e-01 3.416e-02 1.178e-03 /
- CHEB/ -7.912e-02 7.720e-02 -1.115e-02 6.026e-03 /
-CC7CC5-4C(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.294e+01 -5.563e+00 -9.446e-01 -7.376e-02 /
- CHEB/ 2.762e+01 3.681e+00 -3.738e-02 -6.025e-02 /
- CHEB/ -5.361e-02 1.375e+00 2.728e-02 3.543e-02 /
- CHEB/ -3.801e-01 6.525e-01 7.956e-02 -1.568e-02 /
- CHEB/ -9.487e-02 2.759e-01 4.398e-02 7.908e-03 /
- CHEB/ -9.681e-02 1.097e-01 -1.393e-03 5.858e-03 /
-CC7CC5-4F(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.173e+01 -5.092e+00 -1.078e+00 -7.455e-02 /
- CHEB/ 2.678e+01 3.663e+00 1.246e-01 -1.305e-01 /
- CHEB/ -1.076e-01 1.279e+00 7.957e-02 6.863e-02 /
- CHEB/ -4.326e-01 6.847e-01 6.229e-02 -6.001e-04 /
- CHEB/ -1.012e-01 2.622e-01 5.065e-02 3.723e-03 /
- CHEB/ -6.901e-02 7.156e-02 -2.767e-03 1.148e-02 /
-CC7CC5-4D(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.409e+01 -4.622e+00 -6.459e-01 -9.209e-02 /
- CHEB/ 2.810e+01 2.962e+00 -1.327e-02 -2.883e-02 /
- CHEB/ 1.073e-01 1.303e+00 -1.850e-02 3.827e-02 /
- CHEB/ -4.038e-01 5.827e-01 6.252e-02 -1.129e-02 /
- CHEB/ -1.197e-01 2.222e-01 2.990e-02 9.018e-03 /
- CHEB/ -9.131e-02 1.161e-01 -1.435e-02 3.569e-03 /
-CC7CC5-4E(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.628e+01 -6.084e+00 -7.448e-01 -9.205e-02 /
- CHEB/ 2.972e+01 3.526e+00 -1.086e-01 -3.870e-03 /
- CHEB/ 4.901e-02 1.412e+00 -3.188e-02 2.181e-02 /
- CHEB/ -3.289e-01 6.216e-01 7.286e-02 -1.633e-02 /
- CHEB/ -5.906e-02 2.841e-01 3.823e-02 8.775e-03 /
- CHEB/ -9.830e-02 1.465e-01 1.262e-03 -1.486e-03 /
-CC7CC5-4G(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.567e+01 -6.922e+00 -1.028e+00 -1.073e-01 /
- CHEB/ 2.904e+01 4.102e+00 -4.486e-02 -6.157e-02 /
- CHEB/ -5.642e-02 1.463e+00 3.035e-02 2.992e-02 /
- CHEB/ -3.166e-01 7.083e-01 1.002e-01 -1.126e-02 /
- CHEB/ 8.420e-03 3.305e-01 5.901e-02 1.233e-02 /
- CHEB/ -6.759e-02 1.395e-01 8.058e-03 4.593e-03 /
-CC7CC5-4H(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.371e+01 -6.630e+00 -1.016e+00 -1.378e-01 /
- CHEB/ 2.722e+01 4.000e+00 7.053e-03 -1.824e-02 /
- CHEB/ -1.634e-01 1.514e+00 2.113e-02 3.356e-02 /
- CHEB/ -3.263e-01 6.770e-01 1.025e-01 -7.779e-03 /
- CHEB/ 5.144e-02 2.788e-01 4.424e-02 1.785e-02 /
- CHEB/ -4.988e-02 1.275e-01 -3.243e-03 1.065e-03 /
-C5H5+C5H5(+M)=C5H5C5H5-1A(+M) 1.000e+00 0.000 0.000 !! This entry point is of minor importance
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 1.263e+01 9.547e-01 -2.232e-01 7.503e-03 /
- CHEB/ 1.2027940E+01 9.547e-01 -2.232e-01 7.503e-03 / !! A*0.25
- CHEB/ -1.732e+00 4.926e-01 1.272e-01 -5.905e-02 /
- CHEB/ -4.436e-01 2.110e-01 7.330e-02 1.867e-02 /
- CHEB/ -3.027e-01 1.532e-01 4.933e-03 2.782e-02 /
- CHEB/ -1.631e-01 6.935e-02 -1.571e-02 2.078e-02 /
- CHEB/ -7.030e-02 1.919e-02 -2.038e-02 9.843e-03 /
-C5H5C5H5-1C(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 9.515e-01 6.093e-01 -1.023e-01 -3.242e-03 /
- CHEB/ 8.474e+00 1.058e+00 -1.506e-01 -1.560e-02 /
- CHEB/ -6.077e-01 6.951e-01 -4.322e-02 -2.646e-02 /
- CHEB/ -4.436e-01 3.406e-01 3.199e-02 -2.063e-02 /
- CHEB/ -2.067e-01 1.134e-01 4.807e-02 -3.752e-03 /
- CHEB/ -9.024e-02 1.458e-02 2.876e-02 9.427e-03 /
-C5H5C5H5-1D(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.902e+00 -9.633e-01 -2.094e-01 1.408e-03 /
- CHEB/ 1.103e+01 1.927e+00 -2.516e-01 -3.075e-02 /
- CHEB/ -4.879e-01 1.058e+00 -8.733e-03 -4.950e-02 /
- CHEB/ -3.922e-01 4.264e-01 7.749e-02 -2.030e-02 /
- CHEB/ -1.947e-01 1.219e-01 5.638e-02 7.594e-03 /
- CHEB/ -1.259e-01 8.714e-03 2.081e-02 1.351e-02 /
-C5H5C5H5-1E(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.886e+00 -2.396e+00 -3.571e-01 7.895e-03 /
- CHEB/ 1.290e+01 2.843e+00 -3.349e-01 -6.435e-02 /
- CHEB/ -5.003e-01 1.339e+00 6.266e-02 -7.531e-02 /
- CHEB/ -3.414e-01 4.985e-01 1.200e-01 -1.526e-02 /
- CHEB/ -1.736e-01 1.500e-01 6.531e-02 1.347e-02 /
- CHEB/ -1.524e-01 5.067e-03 2.605e-02 1.403e-02 /
-C5H5C5H5-1F(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.187e+00 5.832e-01 -9.640e-02 -5.367e-03 /
- CHEB/ 7.941e+00 1.002e+00 -1.443e-01 -1.503e-02 /
- CHEB/ -5.317e-01 6.659e-01 -6.603e-02 -1.181e-02 /
- CHEB/ -4.127e-01 3.348e-01 -3.456e-03 -8.184e-03 /
- CHEB/ -1.795e-01 1.086e-01 2.624e-02 -5.889e-03 /
- CHEB/ -7.768e-02 1.945e-02 1.704e-02 8.046e-04 /
-C5H5-C5H5(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.663e+00 8.025e-01 -1.603e-01 3.100e-03 /
- CHEB/ 1.323e+01 9.474e-01 -5.081e-02 -4.153e-02 /
- CHEB/ -2.116e-01 5.723e-01 -1.097e-02 8.076e-05 /
- CHEB/ -5.679e-01 3.992e-01 -3.066e-02 1.031e-02 /
- CHEB/ -2.049e-01 1.630e-01 9.892e-03 2.299e-04 /
- CHEB/ -1.364e-01 7.288e-02 5.294e-03 2.314e-03 /
-C5H5CHCHCHCHCH2(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.016e+01 -9.023e-01 -2.461e-01 -1.518e-02 /
- CHEB/ 1.765e+01 1.369e+00 -1.270e-01 -1.528e-02 /
- CHEB/ -3.126e-01 9.519e-01 -1.165e-01 1.242e-02 /
- CHEB/ -5.478e-01 4.835e-01 -1.725e-02 -1.378e-02 /
- CHEB/ -1.809e-01 1.791e-01 1.551e-02 -5.914e-03 /
- CHEB/ -5.338e-02 8.593e-02 1.481e-04 1.229e-03 /
-CC7CC5-4A(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.847e+01 -2.360e+00 -3.222e-01 -5.767e-02 /
- CHEB/ 2.488e+01 1.815e+00 -1.038e-01 -1.856e-03 /
- CHEB/ -1.918e-01 1.164e+00 -1.294e-01 3.015e-02 /
- CHEB/ -5.419e-01 5.386e-01 1.087e-02 -2.127e-02 /
- CHEB/ -8.512e-02 1.845e-01 2.465e-02 -8.998e-04 /
- CHEB/ -1.311e-02 1.040e-01 -9.879e-03 3.525e-03 /
-CC7CC5-4B(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.007e+01 -3.431e+00 -5.737e-01 -5.250e-02 /
- CHEB/ 2.622e+01 2.462e+00 -6.852e-02 -5.523e-02 /
- CHEB/ -1.402e-01 1.219e+00 -5.296e-02 3.389e-02 /
- CHEB/ -4.646e-01 5.940e-01 2.865e-02 -1.305e-02 /
- CHEB/ -8.744e-02 2.290e-01 3.463e-02 -8.645e-04 /
- CHEB/ -4.803e-02 1.021e-01 -1.685e-03 5.838e-03 /
-CC7CC5-4C(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.150e+01 -4.935e+00 -7.124e-01 -4.857e-02 /
- CHEB/ 2.714e+01 3.167e+00 -1.996e-01 -5.226e-02 /
- CHEB/ -1.244e-01 1.415e+00 -2.354e-02 -3.065e-03 /
- CHEB/ -3.731e-01 6.387e-01 7.377e-02 -2.209e-02 /
- CHEB/ -3.508e-02 2.797e-01 4.491e-02 7.142e-03 /
- CHEB/ -6.921e-02 1.311e-01 8.621e-03 6.879e-03 /
-CC7CC5-4F(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.028e+01 -4.451e+00 -8.457e-01 -4.963e-02 /
- CHEB/ 2.628e+01 3.137e+00 -3.464e-02 -1.211e-01 /
- CHEB/ -1.810e-01 1.313e+00 2.665e-02 3.116e-02 /
- CHEB/ -4.231e-01 6.712e-01 5.402e-02 -7.069e-03 /
- CHEB/ -3.926e-02 2.676e-01 4.994e-02 2.327e-03 /
- CHEB/ -4.004e-02 9.361e-02 6.299e-03 1.183e-02 /
-CC7CC5-4D(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.264e+01 -3.969e+00 -4.089e-01 -6.851e-02 /
- CHEB/ 2.761e+01 2.427e+00 -1.787e-01 -1.535e-02 /
- CHEB/ 3.415e-02 1.335e+00 -7.838e-02 -2.968e-03 /
- CHEB/ -3.955e-01 5.711e-01 5.583e-02 -2.014e-02 /
- CHEB/ -5.903e-02 2.292e-01 3.189e-02 7.873e-03 /
- CHEB/ -6.318e-02 1.395e-01 -3.950e-03 4.006e-03 /
-CC7CC5-4E(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.488e+01 -5.485e+00 -5.179e-01 -6.417e-02 /
- CHEB/ 2.928e+01 3.041e+00 -2.774e-01 -5.971e-04 /
- CHEB/ -1.782e-02 1.463e+00 -7.693e-02 -1.815e-02 /
- CHEB/ -3.248e-01 6.063e-01 6.847e-02 -2.282e-02 /
- CHEB/ -1.897e-03 2.871e-01 3.954e-02 7.324e-03 /
- CHEB/ -7.220e-02 1.684e-01 1.233e-02 -7.042e-04 /
-CC7CC5-4G(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.430e+01 -6.365e+00 -8.106e-01 -7.552e-02 /
- CHEB/ 2.864e+01 3.661e+00 -2.119e-01 -6.682e-02 /
- CHEB/ -1.206e-01 1.522e+00 -3.954e-03 -7.119e-03 /
- CHEB/ -3.154e-01 6.881e-01 9.446e-02 -1.621e-02 /
- CHEB/ 6.407e-02 3.312e-01 5.894e-02 1.038e-02 /
- CHEB/ -4.195e-02 1.610e-01 1.949e-02 5.778e-03 /
-CC7CC5-4H(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.234e+01 -6.073e+00 -8.016e-01 -1.065e-01 /
- CHEB/ 2.681e+01 3.558e+00 -1.569e-01 -2.232e-02 /
- CHEB/ -2.266e-01 1.573e+00 -1.488e-02 -3.009e-03 /
- CHEB/ -3.251e-01 6.569e-01 9.653e-02 -1.335e-02 /
- CHEB/ 1.068e-01 2.791e-01 4.417e-02 1.600e-02 /
- CHEB/ -2.422e-02 1.490e-01 7.972e-03 2.102e-03 /
-C5H5+C5H5(+M)=C5H5C5H5-1B(+M) 1.000e+00 0.000 0.000 !! This entry point is of minor importance
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 1.217e+01 -3.158e-01 -4.124e-01 -2.575e-03 /
- CHEB/ 1.1567940E+01 -3.158e-01 -4.124e-01 -2.575e-03 / !! A*0.25
- CHEB/ -9.623e-01 1.025e+00 1.600e-01 -7.175e-02 /
- CHEB/ -3.160e-01 5.211e-01 6.615e-02 2.933e-02 /
- CHEB/ -2.167e-01 2.666e-01 1.273e-02 2.615e-02 /
- CHEB/ -1.412e-01 6.737e-02 -5.886e-03 1.874e-02 /
- CHEB/ -9.850e-02 9.298e-04 -1.810e-02 5.788e-03 /
-C5H5C5H5-1D(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.597e+00 5.066e-01 -9.305e-02 -6.109e-04 /
- CHEB/ 7.816e+00 8.928e-01 -1.461e-01 -8.010e-03 /
- CHEB/ -4.764e-01 6.150e-01 -6.331e-02 -1.792e-02 /
- CHEB/ -4.086e-01 3.372e-01 -8.805e-04 -1.709e-02 /
- CHEB/ -2.078e-01 1.504e-01 1.895e-02 -7.547e-03 /
- CHEB/ -1.080e-01 5.446e-02 1.366e-02 5.986e-04 /
-C5H5C5H5-1E(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.338e+00 -1.087e+00 -2.037e-01 5.632e-04 /
- CHEB/ 1.061e+01 1.766e+00 -2.685e-01 -2.611e-02 /
- CHEB/ -4.346e-01 1.026e+00 -4.412e-02 -4.925e-02 /
- CHEB/ -3.697e-01 4.662e-01 5.358e-02 -2.995e-02 /
- CHEB/ -2.106e-01 1.833e-01 4.848e-02 -3.797e-03 /
- CHEB/ -1.444e-01 5.153e-02 2.633e-02 5.739e-03 /
-C5H5C5H5-1F(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 3.231e-01 -9.644e-01 -2.119e-01 6.970e-04 /
- CHEB/ 8.995e+00 1.921e+00 -2.536e-01 -3.255e-02 /
- CHEB/ -4.664e-01 1.053e+00 -6.901e-03 -5.154e-02 /
- CHEB/ -3.776e-01 4.317e-01 7.814e-02 -2.133e-02 /
- CHEB/ -2.053e-01 1.339e-01 5.628e-02 7.201e-03 /
- CHEB/ -1.329e-01 1.582e-02 2.243e-02 1.343e-02 /
-C5H5-C5H5(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -5.551e+00 -5.608e-01 -3.552e-01 1.752e-02 /
- CHEB/ 1.408e+01 1.696e+00 -8.607e-02 -8.226e-02 /
- CHEB/ -8.964e-02 7.962e-01 6.440e-02 -2.172e-02 /
- CHEB/ -4.428e-01 4.860e-01 1.049e-02 1.214e-02 /
- CHEB/ -3.031e-01 2.009e-01 2.309e-02 5.644e-03 /
- CHEB/ -1.985e-01 6.711e-02 1.212e-02 5.777e-03 /
-C5H5CHCHCHCHCH2(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.071e+01 -2.060e+00 -4.753e-01 -7.878e-03 /
- CHEB/ 1.813e+01 2.090e+00 -1.005e-01 -7.144e-02 /
- CHEB/ -1.235e-01 1.061e+00 -2.505e-02 1.180e-02 /
- CHEB/ -4.996e-01 5.448e-01 9.463e-03 -3.210e-03 /
- CHEB/ -2.600e-01 2.184e-01 2.377e-02 -3.223e-03 /
- CHEB/ -1.120e-01 7.981e-02 5.311e-03 3.582e-03 /
-CC7CC5-4A(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.892e+01 -3.401e+00 -5.581e-01 -5.923e-02 /
- CHEB/ 2.528e+01 2.485e+00 -4.705e-02 -5.492e-02 /
- CHEB/ -1.918e-02 1.215e+00 -4.567e-02 3.952e-02 /
- CHEB/ -4.952e-01 5.899e-01 2.948e-02 -1.036e-02 /
- CHEB/ -1.619e-01 2.238e-01 3.435e-02 9.531e-05 /
- CHEB/ -6.675e-02 9.752e-02 -3.500e-03 5.890e-03 /
-CC7CC5-4B(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.049e+01 -4.432e+00 -8.048e-01 -5.865e-02 /
- CHEB/ 2.659e+01 3.109e+00 -4.079e-03 -1.027e-01 /
- CHEB/ 2.446e-02 1.252e+00 2.055e-02 4.563e-02 /
- CHEB/ -4.188e-01 6.429e-01 4.419e-02 -4.000e-03 /
- CHEB/ -1.636e-01 2.690e-01 4.542e-02 1.221e-04 /
- CHEB/ -1.004e-01 9.694e-02 4.925e-03 8.385e-03 /
-CC7CC5-4C(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.187e+01 -5.878e+00 -9.435e-01 -6.051e-02 /
- CHEB/ 2.747e+01 3.778e+00 -1.213e-01 -9.700e-02 /
- CHEB/ 3.231e-02 1.423e+00 3.995e-02 1.472e-02 /
- CHEB/ -3.272e-01 6.880e-01 8.559e-02 -1.313e-02 /
- CHEB/ -1.096e-01 3.218e-01 5.815e-02 7.979e-03 /
- CHEB/ -1.199e-01 1.266e-01 1.514e-02 9.966e-03 /
-CC7CC5-4F(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.066e+01 -5.409e+00 -1.073e+00 -6.115e-02 /
- CHEB/ 2.662e+01 3.757e+00 3.722e-02 -1.631e-01 /
- CHEB/ -2.402e-02 1.329e+00 9.077e-02 4.548e-02 /
- CHEB/ -3.777e-01 7.197e-01 6.797e-02 7.229e-04 /
- CHEB/ -1.146e-01 3.096e-01 6.244e-02 3.606e-03 /
- CHEB/ -9.145e-02 8.970e-02 1.304e-02 1.446e-02 /
-CC7CC5-4D(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.302e+01 -4.927e+00 -6.473e-01 -7.749e-02 /
- CHEB/ 2.795e+01 3.055e+00 -1.012e-01 -6.530e-02 /
- CHEB/ 1.957e-01 1.346e+00 -5.821e-03 1.464e-02 /
- CHEB/ -3.489e-01 6.184e-01 6.955e-02 -1.008e-02 /
- CHEB/ -1.334e-01 2.692e-01 4.484e-02 8.292e-03 /
- CHEB/ -1.136e-01 1.333e-01 2.991e-03 7.252e-03 /
-CC7CC5-4E(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.523e+01 -6.394e+00 -7.544e-01 -7.802e-02 /
- CHEB/ 2.959e+01 3.634e+00 -1.897e-01 -4.673e-02 /
- CHEB/ 1.399e-01 1.456e+00 -1.507e-02 2.824e-03 /
- CHEB/ -2.766e-01 6.560e-01 8.053e-02 -1.389e-02 /
- CHEB/ -7.495e-02 3.288e-01 5.524e-02 8.396e-03 /
- CHEB/ -1.218e-01 1.624e-01 1.882e-02 3.320e-03 /
-CC7CC5-4G(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.462e+01 -7.237e+00 -1.042e+00 -9.422e-02 /
- CHEB/ 2.892e+01 4.225e+00 -1.216e-01 -1.068e-01 /
- CHEB/ 3.426e-02 1.506e+00 4.964e-02 1.399e-02 /
- CHEB/ -2.655e-01 7.413e-01 1.077e-01 -8.315e-03 /
- CHEB/ -8.288e-03 3.745e-01 7.647e-02 1.226e-02 /
- CHEB/ -9.151e-02 1.548e-01 2.543e-02 9.703e-03 /
-CC7CC5-4H(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.266e+01 -6.944e+00 -1.032e+00 -1.244e-01 /
- CHEB/ 2.710e+01 4.122e+00 -7.002e-02 -6.311e-02 /
- CHEB/ -7.256e-02 1.557e+00 4.008e-02 1.747e-02 /
- CHEB/ -2.752e-01 7.101e-01 1.097e-01 -5.037e-03 /
- CHEB/ 3.474e-02 3.228e-01 6.150e-02 1.744e-02 /
- CHEB/ -7.378e-02 1.430e-01 1.408e-02 6.030e-03 /
-C5H5+C5H5(+M)=C5H5C5H5-1C(+M) 1.000e+00 0.000 0.000 !! This is the second most important entry point
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 1.159e+01 -1.508e+00 -6.444e-01 9.647e-03 /
- CHEB/ 1.0987940E+01 -1.508e+00 -6.444e-01 9.647e-03 / !! A*0.25
- CHEB/ -5.246e-01 1.712e+00 1.748e-01 -1.230e-01 /
- CHEB/ -8.385e-02 6.847e-01 1.313e-01 2.371e-02 /
- CHEB/ -1.665e-01 3.528e-01 3.862e-02 2.683e-02 /
- CHEB/ -2.196e-01 1.119e-01 6.695e-03 1.753e-02 /
- CHEB/ -1.578e-01 -7.585e-04 -1.041e-02 7.841e-03 /
-C5H5C5H5-1E(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.858e+00 5.644e-01 -9.524e-02 -2.810e-03 /
- CHEB/ 7.715e+00 9.889e-01 -1.442e-01 -1.318e-02 /
- CHEB/ -5.477e-01 6.681e-01 -5.024e-02 -2.310e-02 /
- CHEB/ -4.384e-01 3.500e-01 1.761e-02 -1.931e-02 /
- CHEB/ -2.148e-01 1.391e-01 3.479e-02 -5.505e-03 /
- CHEB/ -1.033e-01 3.555e-02 2.252e-02 5.572e-03 /
-C5H5C5H5-1F(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 3.350e+00 6.403e-01 -1.010e-01 -2.559e-03 /
- CHEB/ 6.248e+00 1.099e+00 -1.428e-01 -1.494e-02 /
- CHEB/ -6.169e-01 6.988e-01 -3.032e-02 -2.519e-02 /
- CHEB/ -4.465e-01 3.245e-01 3.928e-02 -1.647e-02 /
- CHEB/ -2.052e-01 9.736e-02 4.543e-02 1.639e-03 /
- CHEB/ -8.643e-02 4.236e-03 2.107e-02 1.269e-02 /
-C5H5-C5H5(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -6.810e+00 -1.754e+00 -5.541e-01 2.294e-02 /
- CHEB/ 1.509e+01 2.434e+00 -6.911e-02 -1.154e-01 /
- CHEB/ -7.457e-02 1.010e+00 1.123e-01 -2.222e-02 /
- CHEB/ -3.585e-01 5.592e-01 3.286e-02 1.005e-02 /
- CHEB/ -2.959e-01 2.137e-01 3.075e-02 4.534e-03 /
- CHEB/ -2.138e-01 4.595e-02 1.471e-02 5.658e-03 /
-C5H5CHCHCHCHCH2(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.164e+01 -3.081e+00 -6.913e-01 -9.795e-03 /
- CHEB/ 1.886e+01 2.781e+00 -6.079e-02 -1.015e-01 /
- CHEB/ -1.135e-01 1.187e+00 3.252e-02 6.579e-03 /
- CHEB/ -4.549e-01 6.054e-01 2.686e-02 -4.559e-03 /
- CHEB/ -2.387e-01 2.326e-01 3.045e-02 -2.120e-03 /
- CHEB/ -1.220e-01 6.119e-02 7.561e-03 5.335e-03 /
-CC7CC5-4A(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.972e+01 -4.319e+00 -7.768e-01 -6.616e-02 /
- CHEB/ 2.591e+01 3.120e+00 5.197e-03 -8.119e-02 /
- CHEB/ -3.372e-02 1.301e+00 6.770e-03 3.321e-02 /
- CHEB/ -4.536e-01 6.481e-01 4.540e-02 -1.068e-02 /
- CHEB/ -1.390e-01 2.419e-01 4.215e-02 2.450e-03 /
- CHEB/ -7.332e-02 8.233e-02 -5.089e-04 7.976e-03 /
-CC7CC5-4B(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.125e+01 -5.305e+00 -1.019e+00 -6.967e-02 /
- CHEB/ 2.719e+01 3.715e+00 5.264e-02 -1.246e-01 /
- CHEB/ 2.085e-03 1.322e+00 6.485e-02 4.019e-02 /
- CHEB/ -3.780e-01 7.007e-01 5.945e-02 -4.751e-03 /
- CHEB/ -1.401e-01 2.888e-01 5.494e-02 3.131e-03 /
- CHEB/ -1.060e-01 8.303e-02 8.185e-03 1.070e-02 /
-CC7CC5-4C(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.257e+01 -6.694e+00 -1.160e+00 -7.454e-02 /
- CHEB/ 2.802e+01 4.349e+00 -5.908e-02 -1.198e-01 /
- CHEB/ -1.045e-03 1.472e+00 8.285e-02 1.118e-02 /
- CHEB/ -2.861e-01 7.477e-01 1.023e-01 -1.120e-02 /
- CHEB/ -8.469e-02 3.449e-01 6.960e-02 1.173e-02 /
- CHEB/ -1.244e-01 1.133e-01 1.825e-02 1.233e-02 /
-CC7CC5-4F(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.138e+01 -6.235e+00 -1.283e+00 -7.705e-02 /
- CHEB/ 2.719e+01 4.331e+00 9.754e-02 -1.815e-01 /
- CHEB/ -5.384e-02 1.384e+00 1.289e-01 4.156e-02 /
- CHEB/ -3.368e-01 7.788e-01 8.435e-02 4.865e-04 /
- CHEB/ -8.976e-02 3.317e-01 7.367e-02 7.321e-03 /
- CHEB/ -9.588e-02 7.678e-02 1.601e-02 1.664e-02 /
-CC7CC5-4D(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.373e+01 -5.767e+00 -8.694e-01 -8.861e-02 /
- CHEB/ 2.851e+01 3.645e+00 -3.919e-02 -9.216e-02 /
- CHEB/ 1.648e-01 1.404e+00 4.299e-02 1.140e-02 /
- CHEB/ -3.086e-01 6.776e-01 8.569e-02 -8.023e-03 /
- CHEB/ -1.088e-01 2.917e-01 5.516e-02 1.121e-02 /
- CHEB/ -1.183e-01 1.199e-01 6.284e-03 9.670e-03 /
-CC7CC5-4E(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.589e+01 -7.187e+00 -9.764e-01 -9.122e-02 /
- CHEB/ 3.010e+01 4.189e+00 -1.244e-01 -7.306e-02 /
- CHEB/ 1.031e-01 1.499e+00 2.998e-02 7.131e-05 /
- CHEB/ -2.347e-01 7.197e-01 9.845e-02 -1.108e-02 /
- CHEB/ -4.948e-02 3.538e-01 6.775e-02 1.191e-02 /
- CHEB/ -1.261e-01 1.486e-01 2.178e-02 6.088e-03 /
-CC7CC5-4G(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.525e+01 -7.991e+00 -1.260e+00 -1.119e-01 /
- CHEB/ 2.940e+01 4.745e+00 -5.672e-02 -1.291e-01 /
- CHEB/ -4.665e-03 1.543e+00 8.995e-02 1.186e-02 /
- CHEB/ -2.216e-01 8.095e-01 1.284e-01 -5.156e-03 /
- CHEB/ 1.794e-02 4.008e-01 8.995e-02 1.605e-02 /
- CHEB/ -9.573e-02 1.405e-01 2.744e-02 1.209e-02 /
-CC7CC5-4H(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.329e+01 -7.699e+00 -1.247e+00 -1.411e-01 /
- CHEB/ 2.759e+01 4.642e+00 -9.326e-03 -8.571e-02 /
- CHEB/ -1.124e-01 1.594e+00 8.181e-02 1.440e-02 /
- CHEB/ -2.312e-01 7.781e-01 1.301e-01 -1.520e-03 /
- CHEB/ 6.138e-02 3.496e-01 7.451e-02 2.078e-02 /
- CHEB/ -7.799e-02 1.287e-01 1.625e-02 8.326e-03 /
-C5H5+C5H5(+M)=C5H5C5H5-1D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 1.062e+01 -2.571e+00 -8.527e-01 8.582e-03 /
- CHEB/ 1.0017940E+01 -2.571e+00 -8.527e-01 8.582e-03 / !! A*0.25
- CHEB/ 1.729e-01 2.370e+00 2.126e-01 -1.488e-01 /
- CHEB/ -1.180e-02 8.388e-01 1.701e-01 2.200e-02 /
- CHEB/ -1.157e-01 4.251e-01 4.996e-02 2.154e-02 /
- CHEB/ -1.989e-01 1.315e-01 1.444e-02 1.245e-02 /
- CHEB/ -1.687e-01 -1.640e-02 -5.312e-03 6.057e-03 /
-C5H5C5H5-1F(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 3.412e-01 -9.238e-01 -2.191e-01 5.954e-04 /
- CHEB/ 8.998e+00 1.978e+00 -2.563e-01 -3.615e-02 /
- CHEB/ -5.297e-01 1.073e+00 2.936e-03 -5.642e-02 /
- CHEB/ -3.946e-01 4.329e-01 8.881e-02 -2.309e-02 /
- CHEB/ -1.969e-01 1.265e-01 6.327e-02 8.439e-03 /
- CHEB/ -1.198e-01 5.010e-03 2.547e-02 1.616e-02 /
-C5H5-C5H5(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -7.831e+00 -2.848e+00 -7.870e-01 3.041e-02 /
- CHEB/ 1.593e+01 3.208e+00 -3.891e-02 -1.699e-01 /
- CHEB/ -6.744e-02 1.162e+00 1.982e-01 -2.694e-02 /
- CHEB/ -2.939e-01 6.215e-01 6.378e-02 1.772e-02 /
- CHEB/ -2.808e-01 2.399e-01 4.178e-02 8.653e-03 /
- CHEB/ -2.276e-01 2.982e-02 1.976e-02 1.024e-02 /
-C5H5CHCHCHCHCH2(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.241e+01 -4.000e+00 -9.475e-01 -1.420e-02 /
- CHEB/ 1.948e+01 3.480e+00 1.511e-02 -1.595e-01 /
- CHEB/ -1.223e-01 1.257e+00 1.160e-01 1.850e-02 /
- CHEB/ -4.072e-01 6.661e-01 4.972e-02 5.138e-03 /
- CHEB/ -2.162e-01 2.613e-01 4.318e-02 1.720e-03 /
- CHEB/ -1.320e-01 4.806e-02 1.108e-02 1.067e-02 /
-CC7CC5-4A(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.038e+01 -5.135e+00 -1.035e+00 -8.153e-02 /
- CHEB/ 2.645e+01 3.752e+00 9.940e-02 -1.322e-01 /
- CHEB/ -5.869e-02 1.337e+00 7.804e-02 5.178e-02 /
- CHEB/ -4.067e-01 7.101e-01 6.723e-02 -1.353e-03 /
- CHEB/ -1.145e-01 2.750e-01 5.745e-02 6.597e-03 /
- CHEB/ -8.092e-02 7.177e-02 2.833e-03 1.308e-02 /
-CC7CC5-4B(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.188e+01 -6.081e+00 -1.272e+00 -9.005e-02 /
- CHEB/ 2.770e+01 4.318e+00 1.508e-01 -1.702e-01 /
- CHEB/ -2.870e-02 1.345e+00 1.277e-01 5.988e-02 /
- CHEB/ -3.308e-01 7.637e-01 8.148e-02 3.920e-03 /
- CHEB/ -1.148e-01 3.237e-01 7.203e-02 7.953e-03 /
- CHEB/ -1.130e-01 7.301e-02 1.131e-02 1.569e-02 /
-CC7CC5-4C(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.315e+01 -7.415e+00 -1.414e+00 -1.019e-01 /
- CHEB/ 2.849e+01 4.913e+00 4.630e-02 -1.616e-01 /
- CHEB/ -3.920e-02 1.477e+00 1.397e-01 3.527e-02 /
- CHEB/ -2.374e-01 8.146e-01 1.263e-01 -1.791e-03 /
- CHEB/ -5.817e-02 3.827e-01 8.882e-02 1.688e-02 /
- CHEB/ -1.312e-01 1.029e-01 2.038e-02 1.694e-02 /
-CC7CC5-4F(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.198e+01 -6.968e+00 -1.534e+00 -1.035e-01 /
- CHEB/ 2.767e+01 4.903e+00 1.993e-01 -2.218e-01 /
- CHEB/ -8.989e-02 1.395e+00 1.847e-01 6.335e-02 /
- CHEB/ -2.885e-01 8.446e-01 1.080e-01 9.212e-03 /
- CHEB/ -6.338e-02 3.687e-01 9.243e-02 1.267e-02 /
- CHEB/ -1.025e-01 6.687e-02 1.837e-02 2.117e-02 /
-CC7CC5-4D(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.433e+01 -6.510e+00 -1.129e+00 -1.135e-01 /
- CHEB/ 2.899e+01 4.227e+00 6.701e-02 -1.380e-01 /
- CHEB/ 1.285e-01 1.414e+00 1.048e-01 3.640e-02 /
- CHEB/ -2.609e-01 7.433e-01 1.086e-01 1.556e-03 /
- CHEB/ -8.261e-02 3.290e-01 7.347e-02 1.565e-02 /
- CHEB/ -1.250e-01 1.098e-01 8.837e-03 1.449e-02 /
-CC7CC5-4E(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.644e+01 -7.884e+00 -1.234e+00 -1.215e-01 /
- CHEB/ 3.054e+01 4.733e+00 -1.433e-02 -1.142e-01 /
- CHEB/ 6.370e-02 1.499e+00 8.511e-02 2.668e-02 /
- CHEB/ -1.845e-01 7.907e-01 1.238e-01 -1.909e-03 /
- CHEB/ -2.272e-02 3.928e-01 8.802e-02 1.694e-02 /
- CHEB/ -1.332e-01 1.374e-01 2.334e-02 1.082e-02 /
-CC7CC5-4G(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.577e+01 -8.654e+00 -1.513e+00 -1.475e-01 /
- CHEB/ 2.982e+01 5.256e+00 5.304e-02 -1.644e-01 /
- CHEB/ -4.475e-02 1.538e+00 1.399e-01 3.894e-02 /
- CHEB/ -1.691e-01 8.853e-01 1.566e-01 3.938e-03 /
- CHEB/ 4.495e-02 4.404e-01 1.109e-01 2.136e-02 /
- CHEB/ -1.031e-01 1.284e-01 2.787e-02 1.634e-02 /
-CC7CC5-4H(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.382e+01 -8.362e+00 -1.498e+00 -1.757e-01 /
- CHEB/ 2.800e+01 5.153e+00 9.681e-02 -1.219e-01 /
- CHEB/ -1.534e-01 1.589e+00 1.331e-01 4.107e-02 /
- CHEB/ -1.786e-01 8.536e-01 1.581e-01 7.898e-03 /
- CHEB/ 8.873e-02 3.895e-01 9.512e-02 2.563e-02 /
- CHEB/ -8.534e-02 1.167e-01 1.685e-02 1.255e-02 /
-C5H5+C5H5(+M)=C5H5C5H5-1E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 9.799e+00 -3.539e+00 -1.104e+00 1.104e-02 /
- CHEB/ 9.1969400E+00 -3.539e+00 -1.104e+00 1.104e-02 / !! A*0.25
- CHEB/ 7.877e-01 3.054e+00 2.806e-01 -2.052e-01 /
- CHEB/ 2.472e-02 9.399e-01 2.397e-01 2.769e-02 /
- CHEB/ -6.513e-02 4.937e-01 7.247e-02 2.488e-02 /
- CHEB/ -1.757e-01 1.627e-01 2.862e-02 1.359e-02 /
- CHEB/ -1.788e-01 -2.750e-02 9.097e-04 1.052e-02 /
-C5H5-C5H5(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -6.497e+00 -7.520e-01 -2.874e-01 1.205e-02 /
- CHEB/ -6.798030E+00 -7.520e-01 -2.874e-01 1.205e-02 /
- CHEB/ 1.473e+01 1.659e+00 -1.510e-01 -3.682e-02 /
- CHEB/ -1.042e-01 9.999e-01 -2.684e-02 -4.641e-02 /
- CHEB/ -4.096e-01 5.032e-01 1.802e-02 -1.612e-02 /
- CHEB/ -2.618e-01 1.632e-01 2.513e-02 8.263e-03 /
- CHEB/ -1.735e-01 5.394e-02 1.369e-02 3.539e-03 /
-C5H5CHCHCHCHCH2(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.144e+01 -2.308e+00 -4.187e-01 7.454e-03 /
- CHEB/ 1.863e+01 2.149e+00 -2.229e-01 -4.037e-02 /
- CHEB/ -1.482e-01 1.242e+00 -4.822e-02 -4.985e-02 /
- CHEB/ -4.872e-01 5.638e-01 2.087e-02 -1.638e-02 /
- CHEB/ -2.034e-01 1.792e-01 1.948e-02 3.661e-03 /
- CHEB/ -8.331e-02 6.598e-02 5.620e-03 3.158e-03 /
-CC7CC5-4A(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.957e+01 -3.651e+00 -5.196e-01 -3.394e-02 /
- CHEB/ 2.573e+01 2.564e+00 -1.738e-01 -4.086e-02 /
- CHEB/ -6.854e-02 1.390e+00 -4.381e-02 -2.411e-02 /
- CHEB/ -4.868e-01 6.087e-01 4.211e-02 -1.589e-02 /
- CHEB/ -1.038e-01 1.902e-01 2.513e-02 6.354e-03 /
- CHEB/ -3.803e-02 8.729e-02 -3.365e-03 4.625e-03 /
-CC7CC5-4B(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.112e+01 -4.669e+00 -7.716e-01 -3.417e-02 /
- CHEB/ 2.703e+01 3.185e+00 -1.264e-01 -9.287e-02 /
- CHEB/ -3.025e-02 1.421e+00 2.628e-02 -1.346e-02 /
- CHEB/ -4.117e-01 6.609e-01 5.662e-02 -7.632e-03 /
- CHEB/ -1.049e-01 2.368e-01 3.631e-02 5.481e-03 /
- CHEB/ -7.133e-02 8.728e-02 5.283e-03 7.182e-03 /
-CC7CC5-4C(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.247e+01 -6.108e+00 -9.264e-01 -3.206e-02 /
- CHEB/ 2.789e+01 3.864e+00 -2.403e-01 -1.004e-01 /
- CHEB/ -3.421e-02 1.581e+00 6.333e-02 -3.949e-02 /
- CHEB/ -3.211e-01 7.046e-01 9.901e-02 -1.136e-02 /
- CHEB/ -4.952e-02 2.934e-01 4.762e-02 1.155e-02 /
- CHEB/ -9.052e-02 1.177e-01 1.619e-02 8.475e-03 /
-CC7CC5-4F(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.128e+01 -5.633e+00 -1.047e+00 -3.790e-02 /
- CHEB/ 2.705e+01 3.830e+00 -8.053e-02 -1.586e-01 /
- CHEB/ -8.478e-02 1.490e+00 1.024e-01 -7.914e-03 /
- CHEB/ -3.713e-01 7.372e-01 8.076e-02 -6.532e-04 /
- CHEB/ -5.429e-02 2.793e-01 5.294e-02 7.740e-03 /
- CHEB/ -6.153e-02 8.072e-02 1.326e-02 1.309e-02 /
-CC7CC5-4D(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.362e+01 -5.172e+00 -6.283e-01 -4.682e-02 /
- CHEB/ 2.837e+01 3.145e+00 -2.233e-01 -6.863e-02 /
- CHEB/ 1.293e-01 1.512e+00 1.643e-02 -4.202e-02 /
- CHEB/ -3.439e-01 6.376e-01 8.186e-02 -8.798e-03 /
- CHEB/ -7.420e-02 2.414e-01 3.331e-02 1.181e-02 /
- CHEB/ -8.479e-02 1.252e-01 3.709e-03 5.518e-03 /
-CC7CC5-4E(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.579e+01 -6.634e+00 -7.479e-01 -4.409e-02 /
- CHEB/ 2.999e+01 3.730e+00 -3.077e-01 -5.983e-02 /
- CHEB/ 6.547e-02 1.613e+00 1.804e-02 -4.924e-02 /
- CHEB/ -2.719e-01 6.762e-01 9.259e-02 -1.060e-02 /
- CHEB/ -1.465e-02 3.042e-01 4.364e-02 9.833e-03 /
- CHEB/ -9.283e-02 1.542e-01 2.042e-02 2.003e-03 /
-CC7CC5-4G(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.517e+01 -7.466e+00 -1.042e+00 -6.238e-02 /
- CHEB/ 2.931e+01 4.314e+00 -2.351e-01 -1.227e-01 /
- CHEB/ -4.395e-02 1.658e+00 8.606e-02 -3.233e-02 /
- CHEB/ -2.602e-01 7.626e-01 1.198e-01 -4.695e-03 /
- CHEB/ 5.355e-02 3.519e-01 6.472e-02 1.214e-02 /
- CHEB/ -6.222e-02 1.467e-01 2.685e-02 8.488e-03 /
-CC7CC5-4H(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.321e+01 -7.175e+00 -1.029e+00 -9.223e-02 /
- CHEB/ 2.749e+01 4.211e+00 -1.866e-01 -7.795e-02 /
- CHEB/ -1.514e-01 1.709e+00 7.724e-02 -3.029e-02 /
- CHEB/ -2.698e-01 7.310e-01 1.217e-01 -1.137e-03 /
- CHEB/ 9.691e-02 3.004e-01 4.913e-02 1.712e-02 /
- CHEB/ -4.444e-02 1.348e-01 1.557e-02 4.589e-03 /
-C5H5+C5H5(+M)=C5H5C5H5-1F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 1.082e+01 -1.762e+00 -5.637e-01 1.821e-02 /
- CHEB/ 1.0217940E+01 -1.762e+00 -5.637e-01 1.821e-02 / !! A*0.25
- CHEB/ -4.672e-02 1.743e+00 6.636e-02 -8.586e-02 /
- CHEB/ -5.768e-02 8.346e-01 8.624e-02 -2.090e-02 /
- CHEB/ -1.459e-01 3.717e-01 3.376e-02 1.095e-02 /
- CHEB/ -1.674e-01 7.678e-02 4.373e-03 1.593e-02 /
- CHEB/ -1.300e-01 -1.388e-02 -6.786e-03 2.771e-03 /
-C5H5CHCHCHCHCH2(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.734e+00 4.235e-01 -9.589e-02 3.617e-03 /
- CHEB/ 1.297e+01 7.783e-01 -1.673e-01 2.956e-03 /
- CHEB/ -5.634e-01 6.041e-01 -1.083e-01 -5.970e-03 /
- CHEB/ -3.970e-01 3.961e-01 -4.559e-02 -1.196e-02 /
- CHEB/ -2.392e-01 2.199e-01 -3.522e-03 -1.113e-02 /
- CHEB/ -1.337e-01 1.037e-01 1.292e-02 -5.723e-03 /
-CC7CC5-4A(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.399e+01 -1.135e+00 -2.084e-01 -7.784e-03 /
- CHEB/ 2.083e+01 1.242e+00 -1.335e-01 -2.293e-02 /
- CHEB/ -1.556e-01 8.290e-01 -9.723e-02 1.428e-02 /
- CHEB/ -3.876e-01 4.832e-01 -2.332e-02 -8.031e-03 /
- CHEB/ -1.580e-01 2.192e-01 1.691e-02 -7.635e-03 /
- CHEB/ -9.188e-02 9.581e-02 9.408e-03 1.751e-03 /
-CC7CC5-4B(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.578e+01 -2.383e+00 -4.405e-01 9.296e-03 /
- CHEB/ 2.232e+01 1.966e+00 -1.455e-01 -7.707e-02 /
- CHEB/ -6.404e-02 9.675e-01 -1.553e-02 3.011e-03 /
- CHEB/ -3.041e-01 5.507e-01 5.690e-03 -1.413e-03 /
- CHEB/ -1.601e-01 2.599e-01 2.628e-02 -4.734e-03 /
- CHEB/ -1.314e-01 9.089e-02 1.614e-02 4.233e-03 /
-CC7CC5-4C(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.762e+01 -3.974e+00 -5.637e-01 1.029e-02 /
- CHEB/ 2.356e+01 2.647e+00 -2.628e-01 -7.508e-02 /
- CHEB/ 3.820e-02 1.228e+00 -2.235e-02 -1.453e-02 /
- CHEB/ -2.206e-01 6.284e-01 3.749e-02 -1.773e-02 /
- CHEB/ -1.083e-01 2.947e-01 4.350e-02 -4.464e-03 /
- CHEB/ -1.534e-01 1.102e-01 2.262e-02 7.280e-03 /
-CC7CC5-4F(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.621e+01 -3.572e+00 -6.876e-01 2.468e-02 /
- CHEB/ 2.255e+01 2.727e+00 -1.549e-01 -1.418e-01 /
- CHEB/ -6.288e-02 1.130e+00 6.785e-02 -1.431e-02 /
- CHEB/ -2.584e-01 6.327e-01 3.703e-02 2.578e-03 /
- CHEB/ -1.155e-01 2.919e-01 4.108e-02 -2.925e-04 /
- CHEB/ -1.289e-01 7.723e-02 2.403e-02 1.035e-02 /
-CC7CC5-4D(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.874e+01 -2.834e+00 -2.910e-01 -1.389e-02 /
- CHEB/ 2.397e+01 1.839e+00 -2.067e-01 -3.505e-02 /
- CHEB/ 2.101e-01 1.057e+00 -6.727e-02 -1.281e-02 /
- CHEB/ -2.333e-01 5.376e-01 2.480e-02 -1.833e-02 /
- CHEB/ -1.301e-01 2.449e-01 3.246e-02 3.112e-04 /
- CHEB/ -1.440e-01 1.198e-01 8.699e-03 8.085e-03 /
-CC7CC5-4E(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.129e+01 -4.427e+00 -3.941e-01 -1.354e-02 /
- CHEB/ 2.591e+01 2.457e+00 -2.964e-01 -2.347e-02 /
- CHEB/ 2.114e-01 1.238e+00 -8.049e-02 -1.172e-02 /
- CHEB/ -1.703e-01 5.833e-01 3.416e-02 -2.174e-02 /
- CHEB/ -7.420e-02 2.879e-01 3.845e-02 -2.114e-03 /
- CHEB/ -1.565e-01 1.465e-01 1.753e-02 3.347e-03 /
-CC7CC5-4G(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.088e+01 -5.444e+00 -6.741e-01 -8.840e-03 /
- CHEB/ 2.541e+01 3.179e+00 -2.595e-01 -9.777e-02 /
- CHEB/ 1.276e-01 1.338e+00 7.208e-03 -1.253e-02 /
- CHEB/ -1.633e-01 6.564e-01 6.043e-02 -1.298e-02 /
- CHEB/ -1.382e-02 3.222e-01 5.383e-02 2.421e-03 /
- CHEB/ -1.300e-01 1.363e-01 2.478e-02 1.003e-02 /
-CC7CC5-4H(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.892e+01 -5.138e+00 -6.876e-01 -3.746e-02 /
- CHEB/ 2.358e+01 3.078e+00 -1.750e-01 -6.597e-02 /
- CHEB/ 3.244e-02 1.377e+00 -6.063e-03 1.996e-03 /
- CHEB/ -1.740e-01 6.267e-01 6.165e-02 -1.110e-02 /
- CHEB/ 2.688e-02 2.683e-01 4.258e-02 8.573e-03 /
- CHEB/ -1.122e-01 1.237e-01 1.208e-02 7.754e-03 /
-C5H5+C5H5(+M)=C5H5-C5H5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 5.276e+00 -1.720e+00 -4.657e-01 -4.495e-02 /
- CHEB/ 4.6739400E+00 -1.720e+00 -4.657e-01 -4.495e-02 / !! A*0.25
- CHEB/ 2.684e+00 1.812e+00 6.972e-02 -3.770e-02 /
- CHEB/ 3.540e-01 8.614e-01 2.381e-02 3.720e-02 /
- CHEB/ -1.305e-01 3.604e-01 5.323e-02 -1.265e-03 /
- CHEB/ -1.851e-01 6.739e-02 3.653e-02 5.089e-03 /
- CHEB/ -1.556e-01 1.043e-03 -2.040e-03 6.578e-03 /
-CC7CC5-4A(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -7.172e+00 4.789e-01 -1.262e-01 1.386e-02 /
- CHEB/ 1.582e+01 5.709e-01 -7.114e-02 -2.066e-02 /
- CHEB/ -9.797e-02 3.419e-01 -3.355e-02 4.273e-03 /
- CHEB/ -2.847e-01 2.674e-01 -5.482e-02 1.823e-02 /
- CHEB/ -1.538e-01 1.689e-01 -3.735e-02 7.178e-03 /
- CHEB/ -9.947e-02 9.845e-02 -2.361e-02 6.805e-04 /
-CC7CC5-4B(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -9.413e+00 -9.992e-01 -3.029e-01 3.167e-02 /
- CHEB/ 1.769e+01 1.342e+00 -1.549e-01 -5.642e-02 /
- CHEB/ 3.193e-02 6.148e-01 1.753e-02 -2.468e-02 /
- CHEB/ -1.669e-01 3.737e-01 -1.294e-02 1.229e-02 /
- CHEB/ -1.643e-01 2.125e-01 -1.637e-02 8.831e-03 /
- CHEB/ -1.444e-01 9.415e-02 -9.506e-03 3.786e-03 /
-CC7CC5-4C(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.198e+01 -2.657e+00 -4.221e-01 3.253e-02 /
- CHEB/ 1.954e+01 1.938e+00 -2.496e-01 -6.458e-02 /
- CHEB/ 2.806e-01 9.103e-01 -2.368e-02 -2.012e-02 /
- CHEB/ -8.179e-02 5.217e-01 -1.371e-02 -1.916e-03 /
- CHEB/ -1.393e-01 2.809e-01 2.856e-03 -7.808e-03 /
- CHEB/ -1.739e-01 1.143e-01 1.056e-02 -3.235e-03 /
-CC7CC5-4F(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.028e+01 -2.394e+00 -4.950e-01 4.513e-02 /
- CHEB/ 1.830e+01 2.162e+00 -2.302e-01 -1.031e-01 /
- CHEB/ 9.071e-02 8.847e-01 7.373e-02 -5.437e-02 /
- CHEB/ -1.042e-01 4.786e-01 2.752e-02 6.453e-03 /
- CHEB/ -1.285e-01 2.494e-01 6.141e-03 1.037e-02 /
- CHEB/ -1.498e-01 8.225e-02 5.093e-03 8.662e-03 /
-CC7CC5-4D(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.303e+01 -1.318e+00 -1.981e-01 7.250e-03 /
- CHEB/ 1.989e+01 1.032e+00 -1.229e-01 -3.564e-02 /
- CHEB/ 4.546e-01 6.280e-01 -6.088e-02 -5.342e-05 /
- CHEB/ -9.913e-02 4.169e-01 -4.188e-02 -7.846e-04 /
- CHEB/ -1.679e-01 2.446e-01 -1.760e-02 -4.450e-03 /
- CHEB/ -1.646e-01 1.330e-01 -9.333e-03 -1.510e-03 /
-CC7CC5-4E(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.611e+01 -2.996e+00 -2.970e-01 7.848e-03 /
- CHEB/ 2.230e+01 1.605e+00 -2.122e-01 -2.714e-02 /
- CHEB/ 5.393e-01 8.714e-01 -9.592e-02 1.228e-02 /
- CHEB/ -5.282e-02 5.193e-01 -4.076e-02 -9.036e-03 /
- CHEB/ -1.274e-01 3.006e-01 -4.714e-03 -1.647e-02 /
- CHEB/ -1.821e-01 1.543e-01 5.847e-03 -9.031e-03 /
-CC7CC5-4G(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.598e+01 -4.194e+00 -5.377e-01 2.075e-02 /
- CHEB/ 2.208e+01 2.433e+00 -2.411e-01 -9.290e-02 /
- CHEB/ 4.761e-01 1.045e+00 -3.160e-03 -1.111e-02 /
- CHEB/ -4.537e-02 5.963e-01 -2.305e-03 -3.402e-03 /
- CHEB/ -7.421e-02 3.316e-01 1.280e-02 -9.145e-03 /
- CHEB/ -1.622e-01 1.394e-01 1.553e-02 -1.081e-03 /
-CC7CC5-4H(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.401e+01 -3.893e+00 -5.795e-01 8.167e-03 /
- CHEB/ 2.023e+01 2.358e+00 -1.258e-01 -9.196e-02 /
- CHEB/ 3.992e-01 1.056e+00 -9.845e-03 1.767e-02 /
- CHEB/ -6.035e-02 5.734e-01 -9.050e-03 2.460e-03 /
- CHEB/ -3.895e-02 2.794e-01 4.309e-03 -4.592e-03 /
- CHEB/ -1.441e-01 1.245e-01 2.434e-03 -2.431e-03 /
-C5H5+C5H5(+M)=C5H5CHCHCHCHCH2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 3.056e+00 -3.329e+00 -5.358e-01 -6.250e-02 /
- CHEB/ 2.4539400E+00 -3.329e+00 -5.358e-01 -6.250e-02 / !! A*0.25
- CHEB/ 5.696e+00 2.313e+00 -7.675e-02 3.822e-03 /
- CHEB/ 4.205e-01 1.042e+00 -3.721e-02 2.108e-02 /
- CHEB/ -1.832e-01 3.953e-01 5.506e-02 -1.866e-02 /
- CHEB/ -9.987e-02 1.070e-01 2.405e-02 2.829e-03 /
- CHEB/ -7.948e-02 5.330e-02 -1.351e-02 -7.421e-05 /
-CC7CC5-4B(+M)=CC7CC5-4A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.368e+00 5.150e-01 -9.618e-02 -2.356e-03 /
- CHEB/ 8.022e+00 9.078e-01 -1.490e-01 -1.240e-02 /
- CHEB/ -4.465e-01 6.231e-01 -5.784e-02 -2.354e-02 /
- CHEB/ -3.800e-01 3.323e-01 1.376e-02 -2.200e-02 /
- CHEB/ -1.866e-01 1.318e-01 3.840e-02 -9.087e-03 /
- CHEB/ -8.751e-02 2.972e-02 3.068e-02 3.548e-03 /
-CC7CC5-4C(+M)=CC7CC5-4A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.131e+00 -1.229e+00 -2.067e-01 9.698e-03 /
- CHEB/ 1.257e+01 1.492e+00 -2.605e-01 -1.779e-02 /
- CHEB/ -9.836e-02 8.486e-01 -4.904e-02 -4.213e-02 /
- CHEB/ -2.502e-01 4.173e-01 2.359e-02 -1.952e-02 /
- CHEB/ -1.480e-01 2.003e-01 1.958e-02 1.703e-03 /
- CHEB/ -1.248e-01 8.136e-02 1.197e-02 5.210e-03 /
-CC7CC5-4F(+M)=CC7CC5-4A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.574e+00 -1.136e+00 -2.104e-01 8.084e-04 /
- CHEB/ 1.063e+01 1.702e+00 -2.848e-01 -2.775e-02 /
- CHEB/ -3.431e-01 1.014e+00 -5.801e-02 -5.541e-02 /
- CHEB/ -3.340e-01 4.687e-01 5.466e-02 -3.773e-02 /
- CHEB/ -1.615e-01 1.736e-01 6.180e-02 -7.299e-03 /
- CHEB/ -1.068e-01 3.522e-02 3.968e-02 7.952e-03 /
-CC7CC5-4D(+M)=CC7CC5-4A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.831e+00 4.059e-01 -7.479e-02 -1.879e-03 /
- CHEB/ 1.239e+01 6.560e-01 -8.643e-02 -1.823e-02 /
- CHEB/ 2.954e-01 3.853e-01 -4.650e-04 -2.618e-02 /
- CHEB/ -4.284e-01 2.196e-01 1.361e-02 -7.903e-03 /
- CHEB/ -1.174e-01 1.327e-01 1.028e-03 6.231e-03 /
- CHEB/ -8.819e-02 7.209e-02 -2.618e-03 7.018e-03 /
-CC7CC5-4E(+M)=CC7CC5-4A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -9.551e+00 -1.371e+00 -1.674e-01 9.159e-03 /
- CHEB/ 1.642e+01 1.157e+00 -1.616e-01 -2.128e-02 /
- CHEB/ 2.148e-01 6.196e-01 -1.933e-02 -1.664e-02 /
- CHEB/ -1.938e-01 3.592e-01 -1.146e-02 6.757e-03 /
- CHEB/ -1.187e-01 2.150e-01 -1.092e-02 3.327e-03 /
- CHEB/ -1.208e-01 1.103e-01 -1.151e-03 -3.254e-03 /
-CC7CC5-4G(+M)=CC7CC5-4A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.011e+01 -2.804e+00 -3.411e-01 1.909e-02 /
- CHEB/ 1.684e+01 2.037e+00 -2.620e-01 -6.154e-02 /
- CHEB/ 1.551e-01 9.194e-01 3.660e-02 -5.066e-02 /
- CHEB/ -1.671e-01 4.596e-01 3.657e-02 -3.453e-04 /
- CHEB/ -7.026e-02 2.436e-01 1.554e-02 5.802e-03 /
- CHEB/ -1.086e-01 9.602e-02 1.320e-02 3.673e-03 /
-CC7CC5-4H(+M)=CC7CC5-4A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -8.103e+00 -2.563e+00 -3.868e-01 2.469e-02 /
- CHEB/ 1.493e+01 2.101e+00 -1.783e-01 -8.693e-02 /
- CHEB/ 1.009e-01 8.821e-01 7.902e-02 -3.522e-02 /
- CHEB/ -1.773e-01 4.248e-01 3.312e-02 2.042e-02 /
- CHEB/ -4.356e-02 1.949e-01 7.636e-03 1.557e-02 /
- CHEB/ -9.013e-02 7.608e-02 -7.651e-05 5.434e-03 /
-C5H5+C5H5(+M)=CC7CC5-4A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -5.199e-02 -4.651e+00 -5.887e-01 -1.121e-01 /
- CHEB/ -6.5404999E-01 -4.651e+00 -5.887e-01 -1.121e-01 / !! A*0.25
- CHEB/ 7.487e+00 2.718e+00 -8.912e-02 4.144e-02 /
- CHEB/ 2.648e-01 1.223e+00 -7.058e-02 2.128e-02 /
- CHEB/ -2.399e-01 4.897e-01 6.366e-02 -2.056e-02 /
- CHEB/ -2.694e-02 1.766e-01 1.871e-02 8.167e-03 /
- CHEB/ -4.591e-02 1.028e-01 -1.885e-02 -5.701e-03 /
-CC7CC5-4C(+M)=CC7CC5-4B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.320e+00 3.387e-01 -7.952e-02 5.337e-03 /
- CHEB/ 1.013e+01 6.010e-01 -1.303e-01 4.650e-03 /
- CHEB/ -8.487e-03 4.361e-01 -7.538e-02 -3.561e-03 /
- CHEB/ -3.431e-01 2.833e-01 -3.721e-02 -4.349e-03 /
- CHEB/ -1.505e-01 1.764e-01 -1.942e-02 -2.523e-03 /
- CHEB/ -1.158e-01 1.027e-01 -8.304e-03 -3.313e-03 /
-CC7CC5-4F(+M)=CC7CC5-4B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.733e+00 4.632e-01 -9.476e-02 -1.272e-03 /
- CHEB/ 7.764e+00 8.255e-01 -1.528e-01 -9.246e-03 /
- CHEB/ -3.584e-01 5.868e-01 -7.347e-02 -2.000e-02 /
- CHEB/ -3.607e-01 3.355e-01 -6.173e-03 -2.115e-02 /
- CHEB/ -1.826e-01 1.531e-01 2.355e-02 -1.219e-02 /
- CHEB/ -9.404e-02 5.136e-02 2.455e-02 -1.761e-03 /
-CC7CC5-4D(+M)=CC7CC5-4B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -6.830e+00 -1.186e+00 -2.095e-01 8.302e-03 /
- CHEB/ 1.451e+01 1.447e+00 -2.036e-01 -3.830e-02 /
- CHEB/ 1.226e-01 7.161e-01 2.710e-02 -5.614e-02 /
- CHEB/ -2.095e-01 3.413e-01 5.308e-02 -1.537e-02 /
- CHEB/ -1.527e-01 1.709e-01 2.527e-02 7.017e-03 /
- CHEB/ -1.435e-01 6.811e-02 1.148e-02 9.358e-03 /
-CC7CC5-4E(+M)=CC7CC5-4B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.089e+01 -2.841e+00 -3.273e-01 1.926e-02 /
- CHEB/ 1.778e+01 1.984e+00 -2.535e-01 -5.227e-02 /
- CHEB/ 2.453e-01 8.704e-01 3.636e-02 -3.969e-02 /
- CHEB/ -1.097e-01 4.307e-01 3.035e-02 5.863e-03 /
- CHEB/ -1.237e-01 2.447e-01 6.017e-03 5.576e-03 /
- CHEB/ -1.642e-01 1.059e-01 8.231e-03 -5.555e-04 /
-CC7CC5-4G(+M)=CC7CC5-4B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.122e+01 -4.168e+00 -5.216e-01 2.764e-02 /
- CHEB/ 1.800e+01 2.857e+00 -3.203e-01 -1.016e-01 /
- CHEB/ 1.709e-01 1.096e+00 1.069e-01 -6.245e-02 /
- CHEB/ -9.427e-02 5.109e-01 6.741e-02 5.878e-03 /
- CHEB/ -7.230e-02 2.748e-01 2.557e-02 7.189e-03 /
- CHEB/ -1.498e-01 9.251e-02 2.029e-02 4.952e-03 /
-CC7CC5-4H(+M)=CC7CC5-4B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -9.222e+00 -3.907e+00 -5.701e-01 3.068e-02 /
- CHEB/ 1.610e+01 2.889e+00 -2.256e-01 -1.237e-01 /
- CHEB/ 1.138e-01 1.066e+00 1.381e-01 -4.313e-02 /
- CHEB/ -1.052e-01 4.794e-01 6.284e-02 2.201e-02 /
- CHEB/ -4.248e-02 2.250e-01 1.818e-02 1.511e-02 /
- CHEB/ -1.309e-01 7.415e-02 7.023e-03 6.270e-03 /
-C5H5+C5H5(+M)=CC7CC5-4B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -3.956e-01 -5.535e+00 -8.464e-01 -1.228e-01 /
- CHEB/ -9.9765999E-01 -5.535e+00 -8.464e-01 -1.228e-01 / !! A*0.25
- CHEB/ 7.817e+00 3.239e+00 -1.938e-02 -2.405e-03 /
- CHEB/ 3.084e-01 1.227e+00 -2.074e-02 3.456e-02 /
- CHEB/ -1.652e-01 5.556e-01 8.047e-02 -1.594e-02 /
- CHEB/ -2.970e-02 2.305e-01 3.735e-02 8.153e-03 /
- CHEB/ -7.974e-02 1.047e-01 -9.821e-03 -1.951e-03 /
-CC7CC5-4F(+M)=CC7CC5-4C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.171e+00 -1.310e+00 -1.964e-01 7.972e-03 /
- CHEB/ 1.258e+01 1.408e+00 -2.726e-01 -1.222e-02 /
- CHEB/ -4.547e-02 8.572e-01 -8.439e-02 -3.752e-02 /
- CHEB/ -2.409e-01 4.473e-01 3.824e-03 -2.578e-02 /
- CHEB/ -1.505e-01 2.219e-01 1.781e-02 -7.651e-03 /
- CHEB/ -1.294e-01 9.403e-02 1.712e-02 -6.387e-04 /
-CC7CC5-4D(+M)=CC7CC5-4C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.072e+01 -2.830e+00 -3.429e-01 1.884e-02 /
- CHEB/ 1.752e+01 2.030e+00 -2.807e-01 -5.909e-02 /
- CHEB/ 3.008e-01 9.512e-01 1.834e-02 -5.420e-02 /
- CHEB/ -1.011e-01 4.819e-01 3.771e-02 -1.106e-02 /
- CHEB/ -1.383e-01 2.501e-01 2.566e-02 -2.234e-03 /
- CHEB/ -1.751e-01 9.614e-02 2.158e-02 1.511e-03 /
-CC7CC5-4E(+M)=CC7CC5-4C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.419e+01 -4.416e+00 -4.664e-01 2.383e-02 /
- CHEB/ 2.033e+01 2.588e+00 -3.257e-01 -6.960e-02 /
- CHEB/ 3.534e-01 1.102e+00 1.363e-02 -3.008e-02 /
- CHEB/ -5.202e-02 5.565e-01 2.419e-02 -2.098e-03 /
- CHEB/ -9.653e-02 3.041e-01 2.474e-02 -1.025e-02 /
- CHEB/ -1.924e-01 1.224e-01 2.584e-02 -3.937e-03 /
-CC7CC5-4G(+M)=CC7CC5-4C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.423e+01 -5.629e+00 -6.859e-01 3.030e-02 /
- CHEB/ 2.030e+01 3.446e+00 -3.626e-01 -1.265e-01 /
- CHEB/ 2.436e-01 1.267e+00 9.819e-02 -4.756e-02 /
- CHEB/ -4.389e-02 6.190e-01 6.039e-02 1.567e-03 /
- CHEB/ -4.352e-02 3.319e-01 4.207e-02 -4.720e-03 /
- CHEB/ -1.744e-01 1.092e-01 3.496e-02 3.845e-03 /
-CC7CC5-4H(+M)=CC7CC5-4C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.225e+01 -5.340e+00 -7.336e-01 2.684e-02 /
- CHEB/ 1.842e+01 3.422e+00 -2.537e-01 -1.391e-01 /
- CHEB/ 1.794e-01 1.252e+00 1.091e-01 -2.232e-02 /
- CHEB/ -5.787e-02 5.957e-01 5.301e-02 1.081e-02 /
- CHEB/ -9.483e-03 2.807e-01 3.535e-02 -4.314e-04 /
- CHEB/ -1.551e-01 9.285e-02 2.240e-02 3.575e-03 /
-C5H5+C5H5(+M)=CC7CC5-4C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -2.023e+00 -6.909e+00 -1.018e+00 -1.096e-01 /
- CHEB/ -2.62506E+00 -6.909e+00 -1.018e+00 -1.096e-01 / !! A*0.25
- CHEB/ 8.755e+00 3.904e+00 -1.374e-01 -2.068e-02 /
- CHEB/ 2.904e-01 1.344e+00 4.181e-02 -5.766e-03 /
- CHEB/ -6.937e-02 6.174e-01 1.264e-01 -1.299e-02 /
- CHEB/ 1.647e-02 3.101e-01 5.128e-02 1.255e-02 /
- CHEB/ -1.040e-01 1.346e-01 6.651e-03 -3.083e-03 /
-CC7CC5-4D(+M)=CC7CC5-4F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -8.883e+00 -2.662e+00 -3.725e-01 1.742e-02 /
- CHEB/ 1.632e+01 2.292e+00 -3.036e-01 -7.544e-02 /
- CHEB/ 9.468e-02 1.015e+00 7.424e-02 -8.592e-02 /
- CHEB/ -1.363e-01 4.484e-01 9.262e-02 -1.970e-02 /
- CHEB/ -1.247e-01 2.068e-01 4.718e-02 7.943e-03 /
- CHEB/ -1.518e-01 5.896e-02 2.538e-02 1.270e-02 /
-CC7CC5-4E(+M)=CC7CC5-4F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.255e+01 -4.207e+00 -5.121e-01 2.679e-02 /
- CHEB/ 1.926e+01 2.841e+00 -3.277e-01 -9.709e-02 /
- CHEB/ 1.978e-01 1.105e+00 9.924e-02 -6.273e-02 /
- CHEB/ -6.749e-02 5.117e-01 6.809e-02 3.711e-03 /
- CHEB/ -8.597e-02 2.753e-01 2.656e-02 6.555e-03 /
- CHEB/ -1.697e-01 9.396e-02 2.092e-02 4.782e-03 /
-CC7CC5-4G(+M)=CC7CC5-4F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.268e+01 -5.429e+00 -7.266e-01 3.235e-02 /
- CHEB/ 1.930e+01 3.692e+00 -3.609e-01 -1.536e-01 /
- CHEB/ 1.028e-01 1.269e+00 1.786e-01 -7.522e-02 /
- CHEB/ -5.731e-02 5.797e-01 9.751e-02 8.148e-03 /
- CHEB/ -3.341e-02 3.060e-01 4.269e-02 8.632e-03 /
- CHEB/ -1.520e-01 8.150e-02 3.070e-02 1.045e-02 /
-CC7CC5-4H(+M)=CC7CC5-4F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.069e+01 -5.149e+00 -7.746e-01 3.122e-02 /
- CHEB/ 1.741e+01 3.691e+00 -2.591e-01 -1.691e-01 /
- CHEB/ 4.213e-02 1.246e+00 1.987e-01 -5.388e-02 /
- CHEB/ -6.844e-02 5.506e-01 9.260e-02 1.974e-02 /
- CHEB/ -8.159e-04 2.557e-01 3.489e-02 1.526e-02 /
- CHEB/ -1.329e-01 6.479e-02 1.747e-02 1.108e-02 /
-C5H5+C5H5(+M)=CC7CC5-4F(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -1.072e+00 -6.381e+00 -1.130e+00 -1.386e-01 /
- CHEB/ -1.6740600E+00 -6.381e+00 -1.130e+00 -1.386e-01 / !! A*0.25
- CHEB/ 8.328e+00 3.774e+00 4.702e-02 -5.934e-02 /
- CHEB/ 2.529e-01 1.272e+00 4.025e-02 4.429e-02 /
- CHEB/ -1.205e-01 6.448e-01 1.099e-01 -1.140e-02 /
- CHEB/ 2.296e-02 2.785e-01 5.904e-02 1.102e-02 /
- CHEB/ -6.919e-02 9.723e-02 -2.887e-03 4.008e-03 /
-CC7CC5-4E(+M)=CC7CC5-4D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.624e+00 3.190e-01 -7.846e-02 4.983e-03 /
- CHEB/ 1.037e+01 5.792e-01 -1.349e-01 5.489e-03 /
- CHEB/ -1.472e-02 4.406e-01 -8.659e-02 -2.667e-03 /
- CHEB/ -3.407e-01 2.933e-01 -4.290e-02 -6.953e-03 /
- CHEB/ -1.500e-01 1.784e-01 -1.650e-02 -6.862e-03 /
- CHEB/ -1.129e-01 9.931e-02 -2.706e-03 -5.701e-03 /
-CC7CC5-4G(+M)=CC7CC5-4D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.475e+00 -1.322e+00 -1.954e-01 6.994e-03 /
- CHEB/ 1.205e+01 1.410e+00 -2.816e-01 -1.130e-02 /
- CHEB/ -8.600e-02 8.792e-01 -9.596e-02 -3.845e-02 /
- CHEB/ -2.703e-01 4.559e-01 4.515e-03 -3.040e-02 /
- CHEB/ -1.340e-01 2.167e-01 2.467e-02 -1.070e-02 /
- CHEB/ -1.071e-01 8.779e-02 2.186e-02 -5.308e-04 /
-CC7CC5-4H(+M)=CC7CC5-4D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.449e+00 -1.153e+00 -2.179e-01 9.758e-03 /
- CHEB/ 1.012e+01 1.581e+00 -2.574e-01 -2.504e-02 /
- CHEB/ -1.655e-01 8.731e-01 -3.900e-02 -4.341e-02 /
- CHEB/ -2.731e-01 3.954e-01 3.246e-02 -1.561e-02 /
- CHEB/ -1.088e-01 1.580e-01 2.683e-02 5.532e-03 /
- CHEB/ -8.639e-02 5.794e-02 1.049e-02 7.988e-03 /
-C5H5+C5H5(+M)=CC7CC5-4D(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -2.701e+00 -6.129e+00 -6.939e-01 -1.209e-01 /
- CHEB/ -3.3030600E+00 -6.129e+00 -6.939e-01 -1.209e-01 / !! A*0.25
- CHEB/ 8.915e+00 3.265e+00 -1.453e-01 1.225e-02 /
- CHEB/ 4.122e-01 1.343e+00 -2.611e-02 1.411e-03 /
- CHEB/ -1.104e-01 5.727e-01 8.929e-02 -9.903e-03 /
- CHEB/ -1.469e-02 2.709e-01 2.651e-02 9.930e-03 /
- CHEB/ -1.032e-01 1.521e-01 -8.229e-03 -7.316e-03 /
-CC7CC5-4G(+M)=CC7CC5-4E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 2.025e+00 4.523e-01 -9.500e-02 -1.012e-03 /
- CHEB/ 7.537e+00 8.090e-01 -1.548e-01 -8.540e-03 /
- CHEB/ -3.451e-01 5.803e-01 -7.723e-02 -1.949e-02 /
- CHEB/ -3.504e-01 3.347e-01 -8.750e-03 -2.168e-02 /
- CHEB/ -1.799e-01 1.526e-01 2.385e-02 -1.348e-02 /
- CHEB/ -9.186e-02 4.974e-02 2.654e-02 -2.714e-03 /
-CC7CC5-4H(+M)=CC7CC5-4E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 3.997e+00 5.738e-01 -1.030e-01 -2.697e-03 /
- CHEB/ 5.738e+00 9.907e-01 -1.509e-01 -1.507e-02 /
- CHEB/ -4.783e-01 6.389e-01 -4.255e-02 -2.635e-02 /
- CHEB/ -3.734e-01 3.006e-01 3.282e-02 -2.038e-02 /
- CHEB/ -1.635e-01 8.893e-02 4.904e-02 -3.342e-03 /
- CHEB/ -6.728e-02 2.479e-03 2.960e-02 9.935e-03 /
-C5H5+C5H5(+M)=CC7CC5-4E(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -3.924e+00 -7.536e+00 -8.219e-01 -1.050e-01 /
- CHEB/ -4.526060E+00 -7.536e+00 -8.219e-01 -1.050e-01 / !! A*0.25
- CHEB/ 9.732e+00 3.819e+00 -2.389e-01 1.675e-02 /
- CHEB/ 3.605e-01 1.427e+00 -1.339e-02 -2.486e-02 /
- CHEB/ -3.323e-02 6.365e-01 1.046e-01 -1.261e-02 /
- CHEB/ 3.691e-02 3.469e-01 4.188e-02 7.032e-03 /
- CHEB/ -1.143e-01 1.764e-01 1.270e-02 -1.108e-02 /
-CC7CC5-4H(+M)=CC7CC5-4G(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 4.320e-01 -1.039e+00 -2.258e-01 1.739e-03 /
- CHEB/ 8.895e+00 1.812e+00 -2.816e-01 -3.513e-02 /
- CHEB/ -3.907e-01 1.019e+00 -3.225e-02 -5.970e-02 /
- CHEB/ -3.451e-01 4.255e-01 7.328e-02 -3.236e-02 /
- CHEB/ -1.162e-01 1.233e-01 6.888e-02 4.606e-04 /
- CHEB/ -6.494e-02 7.381e-03 3.579e-02 1.373e-02 /
-C5H5+C5H5(+M)=CC7CC5-4G(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -4.587e+00 -8.279e+00 -1.115e+00 -1.346e-01 /
- CHEB/ -5.18906E+00 -8.279e+00 -1.115e+00 -1.346e-01 / !! A*0.25
- CHEB/ 1.026e+01 4.297e+00 -1.596e-01 -3.315e-02 /
- CHEB/ 2.531e-01 1.469e+00 4.311e-02 -8.762e-03 /
- CHEB/ -1.705e-02 7.376e-01 1.391e-01 -9.001e-03 /
- CHEB/ 1.052e-01 3.945e-01 6.439e-02 9.937e-03 /
- CHEB/ -8.339e-02 1.655e-01 1.711e-02 -4.930e-03 /
-C5H5+C5H5(+M)=CC7CC5-4H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -5.036e+00 -8.010e+00 -1.085e+00 -1.610e-01 /
- CHEB/ -5.6380600E+00 -8.010e+00 -1.085e+00 -1.610e-01 / !! A*0.25
- CHEB/ 1.027e+01 4.193e+00 -1.306e-01 1.260e-02 /
- CHEB/ 1.519e-01 1.521e+00 4.244e-02 -1.111e-02 /
- CHEB/ -2.128e-02 7.032e-01 1.397e-01 -3.161e-03 /
- CHEB/ 1.506e-01 3.434e-01 4.695e-02 1.363e-02 /
- CHEB/ -6.567e-02 1.527e-01 7.208e-03 -9.355e-03 /
-C5H5C5H5-1A(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.806e+01 1.100e+00 -9.434e-02 -7.032e-02 /
- CHEB/ 2.541e+01 3.209e-01 1.216e-02 6.020e-02 /
- CHEB/ -4.223e-01 2.777e-01 -4.995e-02 2.838e-02 /
- CHEB/ -3.034e-01 1.479e-01 -1.275e-03 -1.838e-03 /
- CHEB/ -1.455e-01 4.904e-02 1.820e-03 -9.562e-03 /
- CHEB/ -4.598e-02 2.301e-03 -1.216e-03 -1.233e-02 /
-C5H5C5H5-1B(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.904e+01 6.249e-01 -1.284e-01 -2.222e-02 /
- CHEB/ 2.636e+01 4.814e-01 -6.647e-02 1.903e-02 /
- CHEB/ -3.943e-01 4.333e-01 -3.863e-02 -1.156e-02 /
- CHEB/ -2.172e-01 1.855e-01 -2.371e-03 -1.130e-02 /
- CHEB/ -8.157e-02 4.059e-02 5.947e-03 -7.655e-03 /
- CHEB/ -3.398e-02 5.723e-04 1.128e-02 -8.592e-03 /
-C5H5C5H5-1C(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.198e+01 -1.854e-01 -4.266e-01 -5.169e-02 /
- CHEB/ 2.903e+01 9.297e-01 3.950e-02 -1.674e-02 /
- CHEB/ -2.021e-01 5.380e-01 2.202e-02 3.541e-03 /
- CHEB/ -1.807e-01 2.881e-01 2.977e-02 -8.729e-03 /
- CHEB/ -1.653e-01 9.077e-02 2.473e-02 -5.186e-03 /
- CHEB/ -9.089e-02 -5.177e-03 1.570e-02 -2.982e-03 /
-C5H5C5H5-1D(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.165e+01 -1.274e-01 -3.595e-01 -3.494e-02 /
- CHEB/ 2.872e+01 8.562e-01 -9.392e-03 -7.816e-03 /
- CHEB/ -2.212e-01 5.165e-01 -9.968e-03 -1.516e-02 /
- CHEB/ -1.752e-01 2.925e-01 2.244e-02 -1.642e-02 /
- CHEB/ -1.443e-01 9.492e-02 2.391e-02 -1.003e-02 /
- CHEB/ -7.832e-02 -3.687e-03 1.778e-02 -5.957e-03 /
-C5H5C5H5-1E(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.187e+01 -8.261e-01 -6.543e-01 -7.481e-02 /
- CHEB/ 2.877e+01 1.272e+00 1.135e-01 -3.315e-02 /
- CHEB/ -1.639e-01 6.206e-01 5.199e-02 1.517e-04 /
- CHEB/ -1.109e-01 3.865e-01 5.937e-02 -1.283e-02 /
- CHEB/ -1.196e-01 1.268e-01 4.256e-02 -4.033e-03 /
- CHEB/ -8.787e-02 -1.940e-02 1.929e-02 1.019e-03 /
-C5H5C5H5-1F(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.927e+01 5.838e-01 -7.826e-02 -3.482e-03 /
- CHEB/ 2.656e+01 4.468e-01 -1.269e-01 1.787e-02 /
- CHEB/ -3.507e-01 4.084e-01 -7.193e-02 -2.862e-02 /
- CHEB/ -2.108e-01 1.965e-01 -1.214e-02 -2.129e-02 /
- CHEB/ -8.391e-02 6.080e-02 8.391e-03 -1.570e-02 /
- CHEB/ -2.938e-02 1.030e-02 1.819e-02 -1.178e-02 /
-C5H5-C5H5(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.961e+01 -7.747e-01 -2.801e-01 -1.248e-02 /
- CHEB/ 2.589e+01 1.433e+00 -1.582e-01 -1.539e-02 /
- CHEB/ 2.640e-01 6.958e-01 4.942e-02 -4.184e-02 /
- CHEB/ -9.533e-03 1.775e-01 7.615e-02 -1.105e-03 /
- CHEB/ -1.146e-01 3.771e-02 2.340e-02 1.283e-02 /
- CHEB/ -1.170e-01 2.399e-02 8.707e-03 5.229e-04 /
-C5H5CHCHCHCHCH2(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.199e+01 -2.446e+00 -4.346e-01 6.304e-03 /
- CHEB/ 2.748e+01 2.000e+00 -3.069e-01 -2.459e-02 /
- CHEB/ 2.954e-01 8.692e-01 3.351e-02 -6.451e-02 /
- CHEB/ -7.120e-02 2.521e-01 7.202e-02 -1.325e-02 /
- CHEB/ -5.240e-02 1.171e-01 1.234e-02 1.801e-03 /
- CHEB/ -5.009e-02 7.944e-02 8.190e-03 -9.800e-03 /
-CC7CC5-4A(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.894e+01 -3.781e+00 -5.087e-01 -2.952e-02 /
- CHEB/ 3.341e+01 2.469e+00 -3.519e-01 -1.644e-03 /
- CHEB/ 3.009e-01 1.138e+00 2.965e-03 -6.838e-02 /
- CHEB/ -1.203e-01 4.231e-01 6.887e-02 -1.554e-02 /
- CHEB/ 5.310e-03 2.101e-01 1.407e-02 -3.397e-03 /
- CHEB/ -2.100e-02 1.151e-01 1.589e-02 -1.781e-02 /
-CC7CC5-4B(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.028e+01 -4.530e+00 -7.825e-01 -6.020e-02 /
- CHEB/ 3.443e+01 2.867e+00 -2.564e-01 -2.933e-02 /
- CHEB/ 3.529e-01 1.165e+00 4.076e-02 -5.156e-02 /
- CHEB/ -5.332e-02 5.054e-01 9.424e-02 -1.399e-02 /
- CHEB/ -5.324e-03 2.664e-01 3.592e-02 -1.824e-03 /
- CHEB/ -5.960e-02 1.176e-01 2.261e-02 -1.313e-02 /
-CC7CC5-4C(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.111e+01 -5.827e+00 -1.033e+00 -3.309e-02 /
- CHEB/ 3.469e+01 3.510e+00 -3.043e-01 -8.844e-02 /
- CHEB/ 3.791e-01 1.279e+00 1.268e-01 -7.290e-02 /
- CHEB/ 3.029e-02 6.061e-01 1.344e-01 -1.151e-02 /
- CHEB/ 2.243e-02 3.585e-01 5.586e-02 -2.937e-03 /
- CHEB/ -9.298e-02 1.462e-01 4.116e-02 -9.577e-03 /
-CC7CC5-4F(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.016e+01 -5.265e+00 -1.088e+00 -9.957e-02 /
- CHEB/ 3.418e+01 3.273e+00 -1.588e-01 -6.726e-02 /
- CHEB/ 3.256e-01 1.227e+00 9.527e-02 -3.494e-02 /
- CHEB/ -7.873e-03 6.061e-01 1.315e-01 -1.257e-02 /
- CHEB/ 4.496e-02 3.128e-01 5.891e-02 1.784e-03 /
- CHEB/ -5.038e-02 1.076e-01 2.734e-02 -6.176e-03 /
-CC7CC5-4D(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.221e+01 -5.228e+00 -6.702e-01 -3.726e-02 /
- CHEB/ 3.523e+01 3.036e+00 -3.754e-01 -4.679e-02 /
- CHEB/ 4.516e-01 1.340e+00 2.707e-02 -6.274e-02 /
- CHEB/ -2.148e-02 5.804e-01 8.128e-02 -1.276e-02 /
- CHEB/ -6.689e-03 3.259e-01 2.752e-02 -8.258e-03 /
- CHEB/ -8.935e-02 1.626e-01 2.959e-02 -1.603e-02 /
-CC7CC5-4E(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.397e+01 -6.577e+00 -8.535e-01 -5.172e-03 /
- CHEB/ 3.636e+01 3.574e+00 -4.271e-01 -7.007e-02 /
- CHEB/ 4.188e-01 1.443e+00 5.451e-02 -8.923e-02 /
- CHEB/ 3.892e-02 6.805e-01 9.382e-02 -2.078e-02 /
- CHEB/ 2.781e-02 4.108e-01 4.800e-02 -1.330e-02 /
- CHEB/ -1.081e-01 1.881e-01 5.190e-02 -1.595e-02 /
-CC7CC5-4G(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.314e+01 -7.246e+00 -1.159e+00 -5.448e-02 /
- CHEB/ 3.546e+01 3.945e+00 -3.284e-01 -9.902e-02 /
- CHEB/ 3.515e-01 1.509e+00 1.067e-01 -7.265e-02 /
- CHEB/ 5.834e-02 7.858e-01 1.332e-01 -2.024e-02 /
- CHEB/ 9.505e-02 4.534e-01 7.073e-02 -9.316e-03 /
- CHEB/ -7.663e-02 1.752e-01 5.539e-02 -9.338e-03 /
-CC7CC5-4H(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.116e+01 -7.008e+00 -1.110e+00 -7.260e-02 /
- CHEB/ 3.365e+01 3.850e+00 -3.213e-01 -6.048e-02 /
- CHEB/ 2.351e-01 1.557e+00 1.177e-01 -7.516e-02 /
- CHEB/ 5.420e-02 7.482e-01 1.302e-01 -1.284e-02 /
- CHEB/ 1.428e-01 4.013e-01 5.257e-02 -7.747e-03 /
- CHEB/ -5.796e-02 1.606e-01 4.698e-02 -1.371e-02 /
-C5H5+C5H5(+M)=H+C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 1.458e-01 -9.520e-01 -9.939e-02 -5.596e-02 /
- CHEB/ -4.5625999E-01 -9.520e-01 -9.939e-02 -5.596e-02 / !! A*0.25
- CHEB/ 9.295e+00 3.795e-01 2.084e-03 5.947e-02 /
- CHEB/ 5.304e-01 2.530e-01 -4.308e-02 6.619e-03 /
- CHEB/ 1.176e-01 1.063e-01 1.178e-02 -1.264e-02 /
- CHEB/ -7.503e-03 2.062e-02 1.196e-02 -1.042e-02 /
- CHEB/ -3.110e-02 -1.027e-02 3.903e-03 -9.737e-03 /
-C5H5C5H5-1A(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.288e+01 -2.573e-01 -3.730e-01 -4.306e-02 /
- CHEB/ 2.087e+01 9.347e-01 8.384e-02 -7.089e-03 /
- CHEB/ -1.900e-01 5.681e-01 1.384e-02 1.684e-02 /
- CHEB/ -2.387e-01 2.868e-01 7.058e-03 2.913e-03 /
- CHEB/ -1.831e-01 6.966e-02 -1.722e-03 1.305e-03 /
- CHEB/ -9.676e-02 -4.096e-03 -4.322e-03 -6.253e-03 /
-C5H5C5H5-1B(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.291e+01 5.024e-01 -9.099e-02 -2.440e-02 /
- CHEB/ 2.123e+01 3.993e-01 -6.884e-02 2.125e-02 /
- CHEB/ -3.647e-01 4.218e-01 -7.654e-02 -6.108e-03 /
- CHEB/ -2.199e-01 2.186e-01 -2.932e-02 -9.998e-03 /
- CHEB/ -9.302e-02 7.797e-02 -7.466e-03 -8.163e-03 /
- CHEB/ -4.476e-02 3.157e-02 6.061e-03 -1.123e-02 /
-C5H5C5H5-1C(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.537e+01 3.171e-01 -8.974e-02 4.647e-04 /
- CHEB/ 2.370e+01 5.578e-01 -9.880e-02 -1.685e-02 /
- CHEB/ -3.038e-01 3.499e-01 -7.113e-02 3.769e-03 /
- CHEB/ -2.333e-01 2.354e-01 -2.933e-02 -9.081e-03 /
- CHEB/ -1.583e-01 1.408e-01 3.344e-03 -1.412e-02 /
- CHEB/ -7.875e-02 5.433e-02 1.485e-02 -9.800e-03 /
-C5H5C5H5-1D(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.510e+01 3.351e-01 -4.700e-02 -8.937e-03 /
- CHEB/ 2.339e+01 4.763e-01 -1.345e-01 1.454e-02 /
- CHEB/ -3.132e-01 3.444e-01 -1.021e-01 -6.789e-03 /
- CHEB/ -2.322e-01 2.323e-01 -4.503e-02 -1.966e-02 /
- CHEB/ -1.446e-01 1.354e-01 -4.952e-03 -2.297e-02 /
- CHEB/ -6.781e-02 5.497e-02 1.442e-02 -1.677e-02 /
-C5H5C5H5-1E(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.554e+01 -6.227e-01 -3.516e-01 -6.757e-03 /
- CHEB/ 2.362e+01 1.067e+00 -4.454e-02 -5.052e-02 /
- CHEB/ -2.140e-01 5.178e-01 -1.604e-02 -6.039e-03 /
- CHEB/ -1.546e-01 3.429e-01 -3.083e-03 -1.547e-02 /
- CHEB/ -1.219e-01 1.670e-01 1.750e-02 -1.470e-02 /
- CHEB/ -8.448e-02 3.326e-02 2.076e-02 -5.896e-03 /
-C5H5C5H5-1F(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.376e+01 -4.157e-01 -3.485e-01 -3.365e-02 /
- CHEB/ 2.191e+01 9.756e-01 5.991e-03 -1.635e-02 /
- CHEB/ -2.374e-01 5.628e-01 -1.271e-02 -2.194e-03 /
- CHEB/ -1.561e-01 3.171e-01 3.953e-04 -9.848e-03 /
- CHEB/ -9.077e-02 1.110e-01 8.276e-03 -7.435e-03 /
- CHEB/ -6.507e-02 1.003e-02 9.988e-03 -6.991e-03 /
-C5H5-C5H5(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.455e+01 -1.048e+00 -1.935e-01 -2.411e-02 /
- CHEB/ 2.182e+01 1.348e+00 -2.013e-01 8.126e-03 /
- CHEB/ 3.516e-01 8.334e-01 -3.975e-02 -3.821e-02 /
- CHEB/ -8.419e-02 2.744e-01 6.100e-02 -2.052e-02 /
- CHEB/ -1.393e-01 5.200e-02 3.867e-02 5.021e-03 /
- CHEB/ -1.202e-01 2.628e-02 1.281e-02 4.888e-03 /
-C5H5CHCHCHCHCH2(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.762e+01 -2.769e+00 -3.210e-01 -1.322e-02 /
- CHEB/ 2.411e+01 1.963e+00 -3.670e-01 3.229e-03 /
- CHEB/ 3.571e-01 1.038e+00 -5.515e-02 -6.135e-02 /
- CHEB/ -1.672e-01 3.199e-01 6.649e-02 -2.745e-02 /
- CHEB/ -7.247e-02 1.078e-01 2.492e-02 1.081e-03 /
- CHEB/ -5.224e-02 8.035e-02 7.299e-03 -4.059e-03 /
-CC7CC5-4A(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.494e+01 -4.136e+00 -4.057e-01 -5.101e-02 /
- CHEB/ 3.046e+01 2.457e+00 -3.908e-01 2.074e-02 /
- CHEB/ 3.487e-01 1.266e+00 -7.077e-02 -6.014e-02 /
- CHEB/ -2.131e-01 4.510e-01 6.807e-02 -2.589e-02 /
- CHEB/ -1.245e-02 1.983e-01 1.903e-02 1.028e-03 /
- CHEB/ -2.775e-02 1.299e-01 7.418e-03 -1.102e-02 /
-CC7CC5-4B(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.635e+01 -4.984e+00 -6.784e-01 -6.834e-02 /
- CHEB/ 3.159e+01 2.959e+00 -3.027e-01 -2.342e-02 /
- CHEB/ 3.845e-01 1.277e+00 -2.074e-02 -4.010e-02 /
- CHEB/ -1.453e-01 5.223e-01 8.731e-02 -2.202e-02 /
- CHEB/ -1.930e-02 2.544e-01 3.946e-02 1.188e-03 /
- CHEB/ -6.484e-02 1.323e-01 1.581e-02 -6.291e-03 /
-CC7CC5-4C(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.735e+01 -6.355e+00 -8.913e-01 -4.764e-02 /
- CHEB/ 3.207e+01 3.660e+00 -3.915e-01 -6.673e-02 /
- CHEB/ 3.744e-01 1.388e+00 6.599e-02 -6.952e-02 /
- CHEB/ -5.829e-02 5.987e-01 1.313e-01 -1.687e-02 /
- CHEB/ 1.787e-02 3.429e-01 5.664e-02 2.392e-03 /
- CHEB/ -9.528e-02 1.620e-01 3.452e-02 -4.739e-03 /
-CC7CC5-4F(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.632e+01 -5.805e+00 -9.804e-01 -9.190e-02 /
- CHEB/ 3.144e+01 3.472e+00 -2.161e-01 -8.011e-02 /
- CHEB/ 3.359e-01 1.323e+00 4.298e-02 -2.188e-02 /
- CHEB/ -1.013e-01 6.141e-01 1.191e-01 -1.833e-02 /
- CHEB/ 3.305e-02 3.028e-01 6.231e-02 3.857e-03 /
- CHEB/ -5.524e-02 1.233e-01 2.215e-02 6.132e-04 /
-CC7CC5-4D(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.847e+01 -5.630e+00 -5.537e-01 -5.298e-02 /
- CHEB/ 3.260e+01 3.062e+00 -4.275e-01 -3.034e-02 /
- CHEB/ 4.830e-01 1.419e+00 -1.847e-02 -6.359e-02 /
- CHEB/ -1.075e-01 5.699e-01 8.470e-02 -1.547e-02 /
- CHEB/ -1.581e-02 3.115e-01 2.732e-02 -1.653e-03 /
- CHEB/ -9.428e-02 1.823e-01 1.963e-02 -1.027e-02 /
-CC7CC5-4E(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.036e+01 -7.035e+00 -7.143e-01 -2.986e-02 /
- CHEB/ 3.391e+01 3.644e+00 -4.991e-01 -4.286e-02 /
- CHEB/ 4.182e-01 1.506e+00 1.020e-02 -8.711e-02 /
- CHEB/ -3.995e-02 6.487e-01 9.880e-02 -2.109e-02 /
- CHEB/ 2.821e-02 3.943e-01 4.638e-02 -6.738e-03 /
- CHEB/ -1.104e-01 2.066e-01 4.271e-02 -1.149e-02 /
-CC7CC5-4G(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.959e+01 -7.762e+00 -1.021e+00 -6.730e-02 /
- CHEB/ 3.309e+01 4.101e+00 -4.034e-01 -8.801e-02 /
- CHEB/ 3.261e-01 1.549e+00 6.728e-02 -6.603e-02 /
- CHEB/ -1.984e-02 7.523e-01 1.341e-01 -1.994e-02 /
- CHEB/ 9.684e-02 4.410e-01 6.969e-02 -3.677e-03 /
- CHEB/ -7.996e-02 1.938e-01 4.683e-02 -4.541e-03 /
-CC7CC5-4H(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.762e+01 -7.505e+00 -9.843e-01 -9.073e-02 /
- CHEB/ 3.128e+01 3.997e+00 -3.828e-01 -4.294e-02 /
- CHEB/ 2.130e-01 1.599e+00 7.105e-02 -6.990e-02 /
- CHEB/ -2.603e-02 7.160e-01 1.335e-01 -1.318e-02 /
- CHEB/ 1.433e-01 3.892e-01 5.151e-02 -1.025e-03 /
- CHEB/ -6.136e-02 1.801e-01 3.764e-02 -9.210e-03 /
-C5H5+C5H5(+M)=H+C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000 !! probably the entry point that matters
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 4.156e+00 -2.170e+00 -3.602e-01 -5.860e-02 /
- CHEB/ 3.5539400E+00 -2.170e+00 -3.602e-01 -5.860e-02 / !! A*0.25
- CHEB/ 5.870e+00 1.040e+00 6.429e-02 1.183e-02 /
- CHEB/ 7.352e-01 5.113e-01 8.932e-03 1.143e-02 /
- CHEB/ 1.118e-01 2.180e-01 2.752e-02 -1.259e-02 /
- CHEB/ -4.821e-02 2.352e-02 1.626e-02 -8.468e-03 /
- CHEB/ -6.887e-02 -2.879e-02 6.322e-03 -8.121e-03 /
-C5H5C5H5-1A(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.538e+01 -1.396e+00 -6.599e-01 -1.763e-02 /
- CHEB/ 2.276e+01 1.574e+00 9.373e-02 -7.743e-02 /
- CHEB/ -4.738e-02 8.215e-01 1.075e-01 -7.548e-03 /
- CHEB/ -1.557e-01 3.887e-01 4.231e-02 -6.394e-04 /
- CHEB/ -1.697e-01 7.698e-02 9.789e-03 -8.955e-04 /
- CHEB/ -1.131e-01 -2.907e-02 6.983e-03 -1.300e-03 /
-C5H5C5H5-1B(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.550e+01 -7.555e-01 -3.945e-01 1.803e-02 /
- CHEB/ 2.319e+01 1.103e+00 -7.067e-02 -6.880e-02 /
- CHEB/ -1.811e-01 7.286e-01 3.417e-02 -3.875e-02 /
- CHEB/ -1.230e-01 3.411e-01 1.712e-02 -1.167e-02 /
- CHEB/ -8.350e-02 8.307e-02 9.940e-03 -5.121e-03 /
- CHEB/ -6.900e-02 -2.267e-03 1.900e-02 -1.892e-03 /
-C5H5C5H5-1C(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.776e+01 -6.877e-01 -3.916e-01 3.138e-03 /
- CHEB/ 2.552e+01 1.126e+00 -4.607e-02 -7.323e-02 /
- CHEB/ -1.909e-01 5.278e-01 -1.153e-02 -1.039e-02 /
- CHEB/ -1.416e-01 3.501e-01 8.637e-03 -1.667e-02 /
- CHEB/ -1.312e-01 1.739e-01 3.326e-02 -1.135e-02 /
- CHEB/ -9.353e-02 3.145e-02 2.959e-02 -8.683e-04 /
-C5H5C5H5-1D(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.667e+01 3.677e-01 -9.792e-02 -7.532e-03 /
- CHEB/ 2.477e+01 5.356e-01 -1.059e-01 -5.159e-03 /
- CHEB/ -2.960e-01 3.582e-01 -8.025e-02 -3.519e-03 /
- CHEB/ -2.215e-01 2.298e-01 -2.882e-02 -1.638e-02 /
- CHEB/ -1.377e-01 1.213e-01 5.579e-03 -1.608e-02 /
- CHEB/ -6.249e-02 3.974e-02 1.708e-02 -1.080e-02 /
-C5H5C5H5-1E(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.640e+01 4.027e-01 -9.838e-02 -9.882e-03 /
- CHEB/ 2.453e+01 5.249e-01 -1.079e-01 -6.616e-03 /
- CHEB/ -2.946e-01 3.581e-01 -7.143e-02 -1.860e-03 /
- CHEB/ -2.163e-01 2.299e-01 -2.567e-02 -1.498e-02 /
- CHEB/ -1.281e-01 1.201e-01 4.296e-03 -1.633e-02 /
- CHEB/ -5.641e-02 3.859e-02 1.649e-02 -1.042e-02 /
-C5H5C5H5-1F(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.470e+01 5.056e-01 -9.204e-02 -2.783e-02 /
- CHEB/ 2.281e+01 4.118e-01 -1.010e-01 2.284e-02 /
- CHEB/ -3.244e-01 4.020e-01 -8.029e-02 -9.970e-03 /
- CHEB/ -2.045e-01 2.204e-01 -2.761e-02 -1.718e-02 /
- CHEB/ -8.601e-02 8.239e-02 -3.335e-03 -1.425e-02 /
- CHEB/ -3.496e-02 2.514e-02 1.154e-02 -1.253e-02 /
-C5H5-C5H5(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.669e+01 -2.145e+00 -5.169e-01 4.132e-04 /
- CHEB/ 2.343e+01 2.069e+00 -1.660e-01 -8.777e-02 /
- CHEB/ 4.416e-01 1.016e+00 9.589e-02 -4.504e-02 /
- CHEB/ 8.088e-03 3.350e-01 9.920e-02 -8.314e-03 /
- CHEB/ -1.207e-01 6.030e-02 4.073e-02 7.985e-03 /
- CHEB/ -1.388e-01 7.973e-03 1.743e-02 1.003e-02 /
-C5H5CHCHCHCHCH2(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.947e+01 -3.760e+00 -6.612e-01 -2.715e-03 /
- CHEB/ 2.547e+01 2.645e+00 -3.068e-01 -9.135e-02 /
- CHEB/ 4.175e-01 1.154e+00 7.971e-02 -5.108e-02 /
- CHEB/ -7.394e-02 3.834e-01 9.891e-02 -1.571e-02 /
- CHEB/ -4.991e-02 1.337e-01 3.054e-02 -3.189e-04 /
- CHEB/ -6.807e-02 6.615e-02 1.417e-02 9.049e-04 /
-CC7CC5-4A(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.664e+01 -5.058e+00 -7.464e-01 -4.904e-02 /
- CHEB/ 3.167e+01 3.095e+00 -3.257e-01 -6.672e-02 /
- CHEB/ 3.963e-01 1.364e+00 5.550e-02 -4.434e-02 /
- CHEB/ -1.192e-01 5.318e-01 9.894e-02 -1.651e-02 /
- CHEB/ 1.202e-02 2.321e-01 2.883e-02 -2.282e-03 /
- CHEB/ -4.237e-02 1.115e-01 1.542e-02 -5.678e-03 /
-CC7CC5-4B(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.801e+01 -5.855e+00 -1.016e+00 -7.379e-02 /
- CHEB/ 3.275e+01 3.551e+00 -2.340e-01 -1.022e-01 /
- CHEB/ 4.317e-01 1.369e+00 9.679e-02 -2.395e-02 /
- CHEB/ -4.957e-02 6.093e-01 1.208e-01 -1.424e-02 /
- CHEB/ 4.684e-03 2.894e-01 5.093e-02 -1.172e-03 /
- CHEB/ -8.030e-02 1.129e-01 2.261e-02 -8.607e-04 /
-CC7CC5-4C(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.893e+01 -7.171e+00 -1.241e+00 -5.857e-02 /
- CHEB/ 3.314e+01 4.211e+00 -3.062e-01 -1.447e-01 /
- CHEB/ 4.249e-01 1.469e+00 1.817e-01 -4.636e-02 /
- CHEB/ 4.048e-02 6.985e-01 1.647e-01 -1.100e-02 /
- CHEB/ 3.951e-02 3.797e-01 6.984e-02 -5.523e-04 /
- CHEB/ -1.125e-01 1.402e-01 4.020e-02 1.805e-03 /
-CC7CC5-4F(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.793e+01 -6.625e+00 -1.317e+00 -1.068e-01 /
- CHEB/ 3.255e+01 4.015e+00 -1.425e-01 -1.492e-01 /
- CHEB/ 3.845e-01 1.412e+00 1.542e-01 -3.895e-03 /
- CHEB/ -2.569e-03 7.080e-01 1.557e-01 -1.210e-02 /
- CHEB/ 5.678e-02 3.380e-01 7.466e-02 2.032e-03 /
- CHEB/ -7.133e-02 1.024e-01 2.759e-02 6.062e-03 /
-CC7CC5-4D(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.005e+01 -6.490e+00 -9.030e-01 -6.092e-02 /
- CHEB/ 3.369e+01 3.654e+00 -3.479e-01 -1.110e-01 /
- CHEB/ 5.247e-01 1.510e+00 9.647e-02 -3.856e-02 /
- CHEB/ -1.160e-02 6.700e-01 1.148e-01 -1.015e-02 /
- CHEB/ 6.894e-03 3.494e-01 4.010e-02 -5.427e-03 /
- CHEB/ -1.106e-01 1.603e-01 2.655e-02 -3.665e-03 /
-CC7CC5-4E(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.188e+01 -7.851e+00 -1.070e+00 -4.069e-02 /
- CHEB/ 3.493e+01 4.199e+00 -4.104e-01 -1.211e-01 /
- CHEB/ 4.662e-01 1.596e+00 1.222e-01 -6.130e-02 /
- CHEB/ 5.775e-02 7.602e-01 1.300e-01 -1.792e-02 /
- CHEB/ 4.759e-02 4.318e-01 6.047e-02 -9.690e-03 /
- CHEB/ -1.281e-01 1.832e-01 4.856e-02 -4.034e-03 /
-CC7CC5-4G(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.108e+01 -8.540e+00 -1.375e+00 -8.576e-02 /
- CHEB/ 3.407e+01 4.611e+00 -3.136e-01 -1.567e-01 /
- CHEB/ 3.811e-01 1.644e+00 1.757e-01 -4.114e-02 /
- CHEB/ 7.977e-02 8.681e-01 1.680e-01 -1.771e-02 /
- CHEB/ 1.149e-01 4.763e-01 8.370e-02 -5.831e-03 /
- CHEB/ -9.746e-02 1.698e-01 5.191e-02 2.702e-03 /
-CC7CC5-4H(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.911e+01 -8.288e+00 -1.334e+00 -1.065e-01 /
- CHEB/ 3.226e+01 4.509e+00 -2.989e-01 -1.148e-01 /
- CHEB/ 2.663e-01 1.693e+00 1.826e-01 -4.459e-02 /
- CHEB/ 7.411e-02 8.313e-01 1.665e-01 -1.059e-02 /
- CHEB/ 1.620e-01 4.248e-01 6.525e-02 -3.945e-03 /
- CHEB/ -7.886e-02 1.558e-01 4.312e-02 -1.830e-03 /
-C5H5+C5H5(+M)=H+C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ 2.172e+00 -3.195e+00 -6.648e-01 -4.688e-02 /
- CHEB/ 1.5699400E+00 -3.195e+00 -6.648e-01 -4.688e-02 / !! A*0.25
- CHEB/ 7.360e+00 1.661e+00 1.006e-01 -6.711e-02 /
- CHEB/ 8.123e-01 6.817e-01 1.188e-01 4.413e-03 /
- CHEB/ 1.939e-01 2.991e-01 6.399e-02 -7.416e-03 /
- CHEB/ -2.823e-02 4.242e-02 2.655e-02 -7.711e-03 /
- CHEB/ -8.201e-02 -4.432e-02 1.313e-02 -7.236e-04 /
-C5H5C5H5-1A(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.380e+01 -4.362e+00 -5.967e-01 -1.209e-01 /
- CHEB/ 2.793e+01 2.786e+00 -1.519e-01 5.773e-02 /
- CHEB/ 2.489e-01 1.197e+00 -4.473e-02 -1.031e-02 /
- CHEB/ -2.191e-01 4.626e-01 7.923e-02 -1.544e-02 /
- CHEB/ -9.248e-03 1.925e-01 1.513e-02 7.899e-03 /
- CHEB/ -3.515e-02 1.100e-01 -1.258e-02 -1.283e-02 /
-C5H5C5H5-1B(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.403e+01 -3.882e+00 -3.904e-01 -7.505e-02 /
- CHEB/ 2.845e+01 2.412e+00 -3.242e-01 4.270e-02 /
- CHEB/ 1.891e-01 1.214e+00 -7.636e-02 -4.266e-02 /
- CHEB/ -1.899e-01 4.287e-01 6.594e-02 -2.145e-02 /
- CHEB/ 5.938e-02 1.889e-01 1.446e-02 4.649e-03 /
- CHEB/ -3.600e-03 1.279e-01 -4.420e-04 -1.204e-02 /
-C5H5C5H5-1C(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.697e+01 -4.669e+00 -6.423e-01 -1.013e-01 /
- CHEB/ 3.117e+01 2.921e+00 -2.181e-01 5.464e-03 /
- CHEB/ 3.247e-01 1.225e+00 -3.197e-02 -1.937e-02 /
- CHEB/ -1.642e-01 4.984e-01 8.328e-02 -1.619e-02 /
- CHEB/ -2.337e-02 2.372e-01 3.331e-02 6.687e-03 /
- CHEB/ -5.769e-02 1.254e-01 3.835e-03 -7.338e-03 /
-C5H5C5H5-1D(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.718e+01 -5.383e+00 -8.762e-01 -1.186e-01 /
- CHEB/ 3.125e+01 3.380e+00 -1.408e-01 -2.140e-02 /
- CHEB/ 3.145e-01 1.278e+00 1.080e-02 -1.879e-02 /
- CHEB/ -1.178e-01 5.722e-01 1.061e-01 -1.461e-02 /
- CHEB/ 4.666e-03 2.627e-01 4.618e-02 8.940e-03 /
- CHEB/ -6.093e-02 1.105e-01 5.584e-03 -4.448e-03 /
-C5H5C5H5-1E(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.735e+01 -6.006e+00 -1.140e+00 -1.617e-01 /
- CHEB/ 3.134e+01 3.833e+00 -1.902e-02 -5.011e-02 /
- CHEB/ 2.985e-01 1.289e+00 5.760e-02 9.414e-03 /
- CHEB/ -6.304e-02 6.514e-01 1.377e-01 -7.533e-03 /
- CHEB/ 3.302e-02 3.009e-01 6.668e-02 1.404e-02 /
- CHEB/ -6.740e-02 9.796e-02 5.630e-03 1.397e-06 /
-C5H5C5H5-1F(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.499e+01 -4.932e+00 -6.613e-01 -5.678e-02 /
- CHEB/ 2.915e+01 3.006e+00 -3.114e-01 -3.059e-02 /
- CHEB/ 2.845e-01 1.361e+00 1.510e-02 -5.574e-02 /
- CHEB/ -1.379e-01 5.174e-01 9.086e-02 -1.594e-02 /
- CHEB/ 4.906e-02 2.115e-01 2.099e-02 3.300e-03 /
- CHEB/ -2.420e-02 1.127e-01 6.512e-03 -7.490e-03 /
-C5H5-C5H5(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.689e+01 -2.750e+00 -2.789e-01 -3.209e-02 /
- CHEB/ 2.372e+01 1.817e+00 -2.760e-01 1.122e-02 /
- CHEB/ 3.192e-01 9.491e-01 -7.799e-02 -2.466e-02 /
- CHEB/ -6.889e-02 3.750e-01 4.256e-02 -2.050e-02 /
- CHEB/ -3.452e-02 1.753e-01 1.798e-02 3.800e-03 /
- CHEB/ -1.036e-01 1.202e-01 -5.466e-03 -1.326e-03 /
-C5H5CHCHCHCHCH2(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.440e+01 -1.292e+00 -1.688e-01 -2.755e-02 /
- CHEB/ 2.151e+01 8.087e-01 -1.537e-01 3.233e-02 /
- CHEB/ 2.877e-01 5.986e-01 -1.396e-01 1.155e-02 /
- CHEB/ -5.111e-02 3.745e-01 -5.515e-02 -1.953e-02 /
- CHEB/ -1.141e-01 1.968e-01 -1.452e-02 -1.951e-02 /
- CHEB/ -1.159e-01 9.749e-02 -1.214e-03 -1.563e-02 /
-CC7CC5-4A(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.534e+01 5.693e-01 -7.960e-02 -3.975e-02 /
- CHEB/ 2.368e+01 3.113e-01 1.379e-02 1.214e-02 /
- CHEB/ -2.667e-01 2.773e-01 -4.420e-02 2.366e-02 /
- CHEB/ -2.366e-01 2.071e-01 -3.083e-02 7.645e-03 /
- CHEB/ -1.441e-01 1.202e-01 -2.124e-02 2.873e-03 /
- CHEB/ -7.771e-02 6.615e-02 -1.435e-02 -3.068e-03 /
-CC7CC5-4B(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.694e+01 -5.220e-01 -3.636e-01 -2.861e-02 /
- CHEB/ 2.489e+01 8.719e-01 5.862e-02 -4.414e-02 /
- CHEB/ -1.318e-01 4.269e-01 2.088e-02 1.849e-02 /
- CHEB/ -1.421e-01 3.134e-01 -1.202e-03 6.456e-03 /
- CHEB/ -1.503e-01 1.726e-01 -2.512e-03 2.781e-03 /
- CHEB/ -1.204e-01 6.253e-02 -3.862e-03 1.597e-03 /
-CC7CC5-4C(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.838e+01 -2.124e+00 -5.097e-01 -9.622e-03 /
- CHEB/ 2.562e+01 1.563e+00 -6.859e-02 -5.601e-02 /
- CHEB/ 5.650e-02 6.998e-01 2.866e-02 -1.779e-02 /
- CHEB/ -4.151e-02 4.319e-01 3.064e-02 -1.428e-02 /
- CHEB/ -1.235e-01 2.421e-01 1.978e-02 -2.607e-03 /
- CHEB/ -1.558e-01 8.839e-02 1.554e-02 1.314e-03 /
-CC7CC5-4F(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.716e+01 -1.593e+00 -6.614e-01 -1.465e-02 /
- CHEB/ 2.485e+01 1.467e+00 1.097e-01 -1.149e-01 /
- CHEB/ -6.779e-02 6.055e-01 8.946e-02 7.301e-03 /
- CHEB/ -8.100e-02 4.255e-01 3.072e-02 4.211e-03 /
- CHEB/ -1.074e-01 2.100e-01 1.856e-02 6.157e-03 /
- CHEB/ -1.195e-01 4.764e-02 6.889e-03 9.738e-03 /
-CC7CC5-4D(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.854e+01 -1.953e+00 -3.482e-01 9.229e-02 /
- CHEB/ 2.590e+01 1.425e+00 -2.181e-01 -1.177e-01 /
- CHEB/ 5.754e-02 7.151e-01 3.748e-02 -4.672e-02 /
- CHEB/ -6.723e-02 3.997e-01 3.869e-03 -2.027e-02 /
- CHEB/ -1.232e-01 2.259e-01 -2.310e-04 -1.255e-02 /
- CHEB/ -1.390e-01 9.606e-02 2.039e-02 -1.226e-03 /
-CC7CC5-4E(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.769e+01 -7.264e-01 -3.658e-01 8.695e-04 /
- CHEB/ 2.557e+01 9.362e-01 4.521e-03 -6.918e-02 /
- CHEB/ -9.318e-02 4.372e-01 1.587e-02 2.263e-03 /
- CHEB/ -1.120e-01 3.209e-01 -8.110e-03 1.694e-03 /
- CHEB/ -1.436e-01 1.935e-01 -1.861e-03 -2.062e-03 /
- CHEB/ -1.266e-01 7.878e-02 2.273e-03 2.094e-04 /
-CC7CC5-4G(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.557e+01 4.505e-01 -8.739e-02 -2.224e-02 /
- CHEB/ 2.386e+01 2.966e-01 -1.285e-02 2.721e-03 /
- CHEB/ -2.365e-01 2.852e-01 -6.065e-02 1.473e-02 /
- CHEB/ -2.200e-01 2.247e-01 -4.349e-02 1.308e-04 /
- CHEB/ -1.377e-01 1.325e-01 -2.350e-02 -2.760e-03 /
- CHEB/ -7.612e-02 7.260e-02 -1.203e-02 -5.413e-03 /
-CC7CC5-4H(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.526e+01 -1.453e+00 -6.655e-01 -3.171e-02 /
- CHEB/ 2.310e+01 1.402e+00 1.340e-01 -9.597e-02 /
- CHEB/ -1.521e-01 6.448e-01 8.958e-02 5.621e-03 /
- CHEB/ -8.237e-02 3.919e-01 2.515e-02 1.072e-02 /
- CHEB/ -4.418e-02 1.707e-01 6.408e-03 1.012e-02 /
- CHEB/ -8.648e-02 4.539e-02 -2.370e-04 6.169e-03 /
-C5H5+C5H5(+M)=H+CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -5.401e+00 -6.114e+00 -6.436e-01 -1.093e-01 /
- CHEB/ -6.0030600E+00 -6.114e+00 -6.436e-01 -1.093e-01 / !! A*0.25
- CHEB/ 1.203e+01 2.875e+00 -2.216e-01 5.155e-02 /
- CHEB/ 7.947e-01 1.094e+00 9.831e-03 -4.370e-02 /
- CHEB/ 1.569e-01 4.266e-01 1.077e-01 -1.245e-02 /
- CHEB/ 1.373e-01 2.003e-01 2.055e-02 4.224e-04 /
- CHEB/ -1.879e-02 9.497e-02 5.133e-03 -2.270e-02 /
-C5H5C5H5-1A(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.244e+01 -5.447e+00 -8.289e-01 -1.298e-01 /
- CHEB/ 2.748e+01 3.258e+00 -7.940e-02 2.464e-02 /
- CHEB/ 2.037e-01 1.254e+00 -3.330e-02 9.484e-03 /
- CHEB/ -2.046e-01 5.562e-01 9.585e-02 -2.498e-02 /
- CHEB/ 1.488e-02 2.467e-01 3.794e-02 8.053e-03 /
- CHEB/ -4.887e-02 1.187e-01 -6.362e-03 -6.886e-03 /
-C5H5C5H5-1B(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.266e+01 -4.953e+00 -6.239e-01 -8.816e-02 /
- CHEB/ 2.798e+01 2.871e+00 -2.510e-01 1.205e-02 /
- CHEB/ 1.500e-01 1.289e+00 -6.343e-02 -2.344e-02 /
- CHEB/ -1.806e-01 5.244e-01 8.409e-02 -3.066e-02 /
- CHEB/ 8.068e-02 2.442e-01 3.701e-02 4.767e-03 /
- CHEB/ -1.917e-02 1.379e-01 5.670e-03 -5.890e-03 /
-C5H5C5H5-1C(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.561e+01 -5.754e+00 -8.684e-01 -1.124e-01 /
- CHEB/ 3.072e+01 3.394e+00 -1.504e-01 -2.598e-02 /
- CHEB/ 2.785e-01 1.288e+00 -1.827e-02 -6.267e-04 /
- CHEB/ -1.519e-01 5.919e-01 1.002e-01 -2.447e-02 /
- CHEB/ -4.975e-04 2.917e-01 5.605e-02 6.957e-03 /
- CHEB/ -7.235e-02 1.343e-01 1.015e-02 -1.357e-03 /
-C5H5C5H5-1D(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.583e+01 -6.471e+00 -1.096e+00 -1.300e-01 /
- CHEB/ 3.082e+01 3.865e+00 -7.920e-02 -5.121e-02 /
- CHEB/ 2.586e-01 1.332e+00 2.369e-02 -1.593e-03 /
- CHEB/ -1.041e-01 6.659e-01 1.236e-01 -2.203e-02 /
- CHEB/ 2.756e-02 3.175e-01 6.922e-02 9.769e-03 /
- CHEB/ -7.564e-02 1.192e-01 1.163e-02 1.268e-03 /
-C5H5C5H5-1E(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.601e+01 -7.098e+00 -1.354e+00 -1.715e-01 /
- CHEB/ 3.092e+01 4.328e+00 3.738e-02 -8.129e-02 /
- CHEB/ 2.350e-01 1.337e+00 7.072e-02 2.623e-02 /
- CHEB/ -4.807e-02 7.458e-01 1.551e-01 -1.426e-02 /
- CHEB/ 5.578e-02 3.559e-01 8.991e-02 1.501e-02 /
- CHEB/ -8.229e-02 1.064e-01 1.145e-02 5.520e-03 /
-C5H5C5H5-1F(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.365e+01 -6.008e+00 -8.820e-01 -7.182e-02 /
- CHEB/ 2.871e+01 3.478e+00 -2.511e-01 -5.638e-02 /
- CHEB/ 2.320e-01 1.426e+00 2.849e-02 -4.013e-02 /
- CHEB/ -1.270e-01 6.110e-01 1.098e-01 -2.295e-02 /
- CHEB/ 7.088e-02 2.672e-01 4.369e-02 4.168e-03 /
- CHEB/ -3.947e-02 1.226e-01 1.242e-02 -1.863e-03 /
-C5H5-C5H5(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.539e+01 -3.887e+00 -5.180e-01 -3.348e-02 /
- CHEB/ 2.306e+01 2.315e+00 -2.123e-01 -3.129e-02 /
- CHEB/ 3.415e-01 1.044e+00 -5.391e-02 -5.624e-03 /
- CHEB/ -5.817e-02 4.762e-01 5.241e-02 -2.677e-02 /
- CHEB/ -1.233e-02 2.269e-01 3.961e-02 -1.044e-03 /
- CHEB/ -1.166e-01 1.235e-01 4.349e-03 3.778e-03 /
-C5H5CHCHCHCHCH2(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.267e+01 -2.490e+00 -4.206e-01 -1.486e-02 /
- CHEB/ 2.053e+01 1.363e+00 -1.017e-01 -2.621e-02 /
- CHEB/ 3.948e-01 7.093e-01 -9.266e-02 2.389e-02 /
- CHEB/ -1.460e-02 4.699e-01 -4.194e-02 -1.973e-02 /
- CHEB/ -9.669e-02 2.532e-01 1.594e-03 -2.338e-02 /
- CHEB/ -1.358e-01 1.047e-01 8.262e-03 -1.176e-02 /
-CC7CC5-4A(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.325e+01 -7.306e-01 -3.390e-01 -1.022e-02 /
- CHEB/ 2.227e+01 8.657e-01 4.218e-02 -5.206e-02 /
- CHEB/ -1.206e-01 4.358e-01 6.402e-03 2.255e-02 /
- CHEB/ -1.452e-01 3.203e-01 -1.565e-02 6.194e-03 /
- CHEB/ -1.106e-01 1.786e-01 -7.104e-03 -1.724e-03 /
- CHEB/ -9.697e-02 7.144e-02 -4.334e-03 -1.183e-03 /
-CC7CC5-4B(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.328e+01 2.884e-01 -3.454e-02 -2.012e-02 /
- CHEB/ 2.251e+01 2.697e-01 -3.172e-02 1.544e-02 /
- CHEB/ -1.906e-01 2.314e-01 -7.459e-02 3.023e-02 /
- CHEB/ -2.047e-01 2.013e-01 -5.705e-02 5.119e-03 /
- CHEB/ -1.559e-01 1.514e-01 -3.063e-02 -9.858e-03 /
- CHEB/ -9.892e-02 9.629e-02 -1.265e-02 -1.246e-02 /
-CC7CC5-4C(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.267e+01 2.703e-01 -7.348e-02 5.615e-03 /
- CHEB/ 2.210e+01 4.327e-01 -8.996e-02 -9.398e-03 /
- CHEB/ -2.111e-01 2.831e-01 -2.857e-02 -2.020e-02 /
- CHEB/ -1.973e-01 1.947e-01 -1.195e-02 -1.107e-02 /
- CHEB/ -1.488e-01 1.429e-01 -1.265e-02 -1.243e-03 /
- CHEB/ -9.881e-02 9.304e-02 -7.192e-03 7.773e-04 /
-CC7CC5-4F(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.365e+01 -9.272e-01 -3.169e-01 9.188e-03 /
- CHEB/ 2.258e+01 9.274e-01 -2.447e-02 -6.043e-02 /
- CHEB/ -9.083e-02 4.630e-01 -2.694e-03 2.440e-03 /
- CHEB/ -1.285e-01 3.344e-01 -1.860e-02 -8.051e-04 /
- CHEB/ -1.117e-01 1.943e-01 -4.117e-03 -6.043e-03 /
- CHEB/ -1.023e-01 7.990e-02 2.976e-03 -2.298e-03 /
-CC7CC5-4D(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.312e+01 2.550e-01 -6.870e-02 5.247e-03 /
- CHEB/ 2.250e+01 3.962e-01 -7.739e-02 -1.065e-02 /
- CHEB/ -1.907e-01 2.694e-01 -3.090e-02 -1.415e-02 /
- CHEB/ -1.972e-01 2.003e-01 -2.274e-02 -4.531e-03 /
- CHEB/ -1.506e-01 1.495e-01 -1.965e-02 2.249e-04 /
- CHEB/ -9.847e-02 9.524e-02 -9.202e-03 -7.582e-04 /
-CC7CC5-4E(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.388e+01 2.286e-01 -2.971e-02 -1.333e-02 /
- CHEB/ 2.311e+01 2.962e-01 -5.488e-02 1.316e-02 /
- CHEB/ -1.803e-01 2.283e-01 -7.340e-02 2.441e-02 /
- CHEB/ -1.917e-01 1.912e-01 -5.477e-02 4.371e-03 /
- CHEB/ -1.570e-01 1.565e-01 -3.144e-02 -9.753e-03 /
- CHEB/ -1.062e-01 1.057e-01 -1.289e-02 -1.246e-02 /
-CC7CC5-4G(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.358e+01 -9.411e-01 -3.223e-01 1.218e-02 /
- CHEB/ 2.255e+01 9.384e-01 -3.293e-02 -6.375e-02 /
- CHEB/ -1.088e-01 4.590e-01 -1.873e-03 1.398e-04 /
- CHEB/ -1.416e-01 3.250e-01 -1.710e-02 -1.022e-03 /
- CHEB/ -9.689e-02 1.967e-01 -5.450e-03 -5.508e-03 /
- CHEB/ -8.901e-02 8.724e-02 1.704e-03 -2.194e-03 /
-CC7CC5-4H(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.162e+01 -6.350e-01 -3.391e-01 -2.367e-02 /
- CHEB/ 2.074e+01 8.291e-01 5.711e-02 -3.296e-02 /
- CHEB/ -1.949e-01 4.844e-01 2.865e-03 1.690e-02 /
- CHEB/ -1.481e-01 2.854e-01 -1.512e-02 1.064e-02 /
- CHEB/ -5.988e-02 1.390e-01 -1.598e-02 4.372e-03 /
- CHEB/ -7.172e-02 7.020e-02 -1.176e-02 -3.394e-03 /
-C5H5+C5H5(+M)=H+CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -4.150e+00 -7.099e+00 -8.746e-01 -1.312e-01 /
- CHEB/ -4.7520600E+00 -7.099e+00 -8.746e-01 -1.312e-01 / !! A*0.25
- CHEB/ 1.166e+01 3.330e+00 -1.686e-01 3.357e-02 /
- CHEB/ 6.977e-01 1.165e+00 2.216e-02 -3.460e-02 /
- CHEB/ 1.639e-01 5.306e-01 1.345e-01 -2.169e-02 /
- CHEB/ 1.508e-01 2.655e-01 4.269e-02 2.447e-03 /
- CHEB/ -3.924e-02 1.100e-01 9.985e-03 -1.800e-02 /
-C5H5C5H5-1A(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.358e+01 -6.145e+00 -1.139e+00 -1.540e-01 /
- CHEB/ 2.785e+01 3.797e+00 2.482e-02 -4.833e-02 /
- CHEB/ 2.025e-01 1.261e+00 4.507e-02 3.178e-02 /
- CHEB/ -1.364e-01 6.379e-01 1.246e-01 -1.065e-02 /
- CHEB/ 4.150e-02 2.903e-01 6.037e-02 1.162e-02 /
- CHEB/ -5.759e-02 1.033e-01 -8.329e-04 4.269e-04 /
-C5H5C5H5-1B(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.383e+01 -5.679e+00 -9.433e-01 -1.112e-01 /
- CHEB/ 2.837e+01 3.440e+00 -1.401e-01 -6.526e-02 /
- CHEB/ 1.490e-01 1.296e+00 2.082e-02 2.645e-03 /
- CHEB/ -1.136e-01 6.016e-01 1.106e-01 -1.591e-02 /
- CHEB/ 1.076e-01 2.869e-01 5.896e-02 8.136e-03 /
- CHEB/ -2.763e-02 1.222e-01 1.158e-02 1.893e-03 /
-C5H5C5H5-1C(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.676e+01 -6.456e+00 -1.183e+00 -1.386e-01 /
- CHEB/ 3.109e+01 3.941e+00 -4.103e-02 -9.831e-02 /
- CHEB/ 2.764e-01 1.294e+00 6.075e-02 2.407e-02 /
- CHEB/ -8.365e-02 6.728e-01 1.285e-01 -1.032e-02 /
- CHEB/ 2.602e-02 3.349e-01 7.857e-02 1.093e-02 /
- CHEB/ -8.130e-02 1.182e-01 1.535e-02 6.115e-03 /
-C5H5C5H5-1D(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.696e+01 -7.146e+00 -1.405e+00 -1.595e-01 /
- CHEB/ 3.117e+01 4.384e+00 2.802e-02 -1.201e-01 /
- CHEB/ 2.571e-01 1.336e+00 9.962e-02 2.364e-02 /
- CHEB/ -3.401e-02 7.503e-01 1.537e-01 -7.810e-03 /
- CHEB/ 5.378e-02 3.603e-01 9.179e-02 1.371e-02 /
- CHEB/ -8.484e-02 1.025e-01 1.618e-02 8.502e-03 /
-C5H5C5H5-1E(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.712e+01 -7.748e+00 -1.659e+00 -2.048e-01 /
- CHEB/ 3.125e+01 4.822e+00 1.424e-01 -1.454e-01 /
- CHEB/ 2.350e-01 1.340e+00 1.438e-01 5.122e-02 /
- CHEB/ 2.369e-02 8.334e-01 1.872e-01 -1.641e-04 /
- CHEB/ 8.137e-02 3.976e-01 1.123e-01 1.911e-02 /
- CHEB/ -9.169e-02 8.916e-02 1.537e-02 1.249e-02 /
-C5H5C5H5-1F(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.478e+01 -6.700e+00 -1.200e+00 -1.007e-01 /
- CHEB/ 2.907e+01 4.018e+00 -1.371e-01 -1.290e-01 /
- CHEB/ 2.289e-01 1.427e+00 1.078e-01 -1.048e-02 /
- CHEB/ -5.750e-02 6.929e-01 1.376e-01 -9.417e-03 /
- CHEB/ 9.830e-02 3.109e-01 6.649e-02 7.207e-03 /
- CHEB/ -4.847e-02 1.059e-01 1.754e-02 5.945e-03 /
-C5H5-C5H5(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.664e+01 -4.715e+00 -8.355e-01 -4.155e-02 /
- CHEB/ 2.353e+01 2.965e+00 -1.206e-01 -1.158e-01 /
- CHEB/ 3.457e-01 1.085e+00 4.567e-02 6.153e-03 /
- CHEB/ 4.025e-03 5.418e-01 8.098e-02 -1.092e-02 /
- CHEB/ 1.099e-02 2.645e-01 5.709e-02 5.038e-03 /
- CHEB/ -1.257e-01 1.084e-01 1.163e-02 1.145e-02 /
-C5H5CHCHCHCHCH2(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.403e+01 -3.429e+00 -7.293e-01 -9.210e-03 /
- CHEB/ 2.109e+01 2.073e+00 -4.009e-02 -1.140e-01 /
- CHEB/ 4.203e-01 8.092e-01 1.622e-02 1.759e-02 /
- CHEB/ 4.771e-02 5.325e-01 -1.857e-03 -5.162e-03 /
- CHEB/ -7.731e-02 2.819e-01 1.804e-02 -1.152e-02 /
- CHEB/ -1.485e-01 8.718e-02 1.456e-02 -2.089e-03 /
-CC7CC5-4A(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.476e+01 -1.800e+00 -6.374e-01 1.200e-02 /
- CHEB/ 2.291e+01 1.587e+00 7.258e-02 -1.349e-01 /
- CHEB/ -4.581e-02 6.263e-01 1.050e-01 -4.274e-03 /
- CHEB/ -7.035e-02 4.138e-01 3.370e-02 6.713e-03 /
- CHEB/ -9.341e-02 2.051e-01 1.721e-02 8.247e-03 /
- CHEB/ -1.160e-01 4.861e-02 6.129e-03 1.137e-02 /
-CC7CC5-4B(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.483e+01 -8.404e-01 -3.383e-01 1.042e-02 /
- CHEB/ 2.316e+01 9.901e-01 -1.604e-02 -7.143e-02 /
- CHEB/ -8.903e-02 4.578e-01 2.583e-02 -6.648e-03 /
- CHEB/ -1.137e-01 3.184e-01 -1.931e-03 1.455e-03 /
- CHEB/ -1.353e-01 1.849e-01 -1.063e-03 6.030e-04 /
- CHEB/ -1.201e-01 7.252e-02 1.611e-03 2.522e-03 /
-CC7CC5-4C(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.646e+01 -2.473e+00 -4.718e-01 2.108e-02 /
- CHEB/ 2.409e+01 1.678e+00 -1.467e-01 -7.875e-02 /
- CHEB/ 1.176e-01 7.490e-01 2.226e-02 -3.462e-02 /
- CHEB/ -2.021e-02 4.408e-01 2.870e-02 -1.923e-02 /
- CHEB/ -1.092e-01 2.498e-01 2.348e-02 -6.038e-03 /
- CHEB/ -1.557e-01 9.620e-02 2.069e-02 2.446e-03 /
-CC7CC5-4F(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.324e+01 4.146e-01 -8.840e-02 -1.360e-02 /
- CHEB/ 2.199e+01 3.344e-01 -8.413e-03 -1.387e-02 /
- CHEB/ -2.363e-01 2.613e-01 -3.978e-02 1.394e-02 /
- CHEB/ -2.125e-01 2.061e-01 -3.534e-02 4.259e-03 /
- CHEB/ -1.404e-01 1.324e-01 -2.249e-02 1.624e-04 /
- CHEB/ -8.124e-02 7.649e-02 -1.323e-02 -2.318e-03 /
-CC7CC5-4D(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.637e+01 -2.174e+00 -5.055e-01 -5.406e-03 /
- CHEB/ 2.418e+01 1.547e+00 -6.196e-02 -5.613e-02 /
- CHEB/ 1.138e-01 7.477e-01 3.402e-02 -2.598e-02 /
- CHEB/ -7.008e-02 3.929e-01 2.584e-02 -7.531e-03 /
- CHEB/ -1.385e-01 1.968e-01 7.206e-03 2.875e-03 /
- CHEB/ -1.464e-01 8.297e-02 7.001e-03 2.104e-04 /
-CC7CC5-4E(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.511e+01 -5.604e-01 -3.635e-01 -2.063e-02 /
- CHEB/ 2.355e+01 8.593e-01 7.096e-02 -4.577e-02 /
- CHEB/ -4.873e-02 4.635e-01 3.612e-02 8.242e-03 /
- CHEB/ -1.433e-01 2.660e-01 1.036e-03 1.551e-02 /
- CHEB/ -1.841e-01 1.278e-01 -1.355e-02 1.224e-02 /
- CHEB/ -1.343e-01 6.162e-02 -1.435e-02 2.438e-03 /
-CC7CC5-4G(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.477e+01 -1.677e+00 -6.492e-01 -1.837e-03 /
- CHEB/ 2.298e+01 1.500e+00 1.066e-01 -1.184e-01 /
- CHEB/ 8.508e-04 6.620e-01 1.047e-01 -6.838e-03 /
- CHEB/ -1.051e-01 3.801e-01 3.168e-02 1.291e-02 /
- CHEB/ -1.248e-01 1.636e-01 6.445e-03 1.454e-02 /
- CHEB/ -1.143e-01 4.538e-02 -2.903e-03 9.635e-03 /
-CC7CC5-4H(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.108e+01 7.910e-01 -1.392e-01 -4.515e-02 /
- CHEB/ 2.006e+01 1.946e-01 1.091e-01 1.966e-03 /
- CHEB/ -3.215e-01 2.773e-01 -2.363e-02 3.149e-02 /
- CHEB/ -2.231e-01 1.698e-01 -3.064e-02 1.951e-02 /
- CHEB/ -1.006e-01 6.805e-02 -3.007e-02 1.433e-02 /
- CHEB/ -5.884e-02 5.246e-02 -2.834e-02 1.073e-03 /
-C5H5+C5H5(+M)=H+CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 2500.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
-!! CHEB/ -5.229e+00 -7.719e+00 -1.188e+00 -1.711e-01 /
- CHEB/ -5.8310600E+00 -7.719e+00 -1.188e+00 -1.711e-01 / !! A*0.25
- CHEB/ 1.196e+01 3.777e+00 -4.681e-02 -2.886e-02 /
- CHEB/ 7.119e-01 1.166e+00 9.072e-02 3.013e-04 /
- CHEB/ 2.392e-01 6.193e-01 1.667e-01 -1.013e-02 /
- CHEB/ 1.779e-01 3.032e-01 6.690e-02 5.834e-03 /
- CHEB/ -4.767e-02 9.155e-02 1.349e-02 -9.750e-03 /
-
-
-! ___ C10H9 Reactions ___
-
-
-C5H5C5H4-1B(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.555e-01 5.371e-01 -1.006e-01 -1.409e-03 /
- CHEB/ 9.396e+00 9.687e-01 -1.654e-01 -8.715e-03 /
- CHEB/ -4.910e-01 7.121e-01 -8.557e-02 -1.851e-02 /
- CHEB/ -4.713e-01 4.284e-01 -1.375e-02 -1.981e-02 /
- CHEB/ -2.571e-01 2.108e-01 2.093e-02 -1.108e-02 /
- CHEB/ -1.416e-01 8.363e-02 2.327e-02 -2.630e-04 /
-C5H5C5H4-1A(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.201e+00 -8.484e-01 -2.340e-01 1.798e-03 /
- CHEB/ 8.112e+00 2.105e+00 -2.784e-01 -3.642e-02 /
- CHEB/ -5.652e-01 1.159e+00 -1.026e-02 -5.518e-02 /
- CHEB/ -4.441e-01 4.671e-01 8.635e-02 -2.003e-02 /
- CHEB/ -1.749e-01 1.393e-01 6.192e-02 1.286e-02 /
- CHEB/ -1.171e-01 3.261e-02 1.744e-02 1.931e-02 /
-C5H5-C5H4-1(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 2.691e+00 -8.684e-01 -3.033e-01 -2.389e-02 /
- CHEB/ 6.270e+00 2.250e+00 -2.206e-01 -1.118e-02 /
- CHEB/ -3.436e-01 1.127e+00 -3.168e-03 -6.069e-02 /
- CHEB/ -3.496e-01 4.425e-01 8.979e-02 -1.828e-02 /
- CHEB/ -2.056e-01 1.331e-01 5.762e-02 1.604e-02 /
- CHEB/ -1.347e-01 3.588e-02 1.244e-02 1.964e-02 /
-C5H5-C5H4-2(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -6.678e+00 -1.532e+00 -5.933e-01 -4.046e-02 /
- CHEB/ 1.440e+01 2.726e+00 -1.271e-01 -6.185e-02 /
- CHEB/ -2.641e-01 1.177e+00 1.045e-01 -5.793e-02 /
- CHEB/ -4.380e-01 5.095e-01 1.114e-01 4.012e-03 /
- CHEB/ -2.669e-01 1.681e-01 4.864e-02 2.814e-02 /
- CHEB/ -1.424e-01 3.398e-02 4.531e-03 1.949e-02 /
-C5H5-C5H4-3(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.659e+00 -1.640e+00 -6.241e-01 -4.762e-02 /
- CHEB/ 1.192e+01 2.869e+00 -1.144e-01 -5.477e-02 /
- CHEB/ -2.198e-01 1.178e+00 1.145e-01 -6.715e-02 /
- CHEB/ -2.745e-01 5.069e-01 1.082e-01 9.215e-03 /
- CHEB/ -2.190e-01 1.747e-01 4.561e-02 2.887e-02 /
- CHEB/ -1.750e-01 3.907e-02 6.262e-03 1.801e-02 /
-C10H9(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.417e+01 -2.039e+00 -8.474e-01 -1.113e-01 /
- CHEB/ 2.038e+01 3.201e+00 3.266e-02 -4.334e-02 /
- CHEB/ -1.255e-01 1.206e+00 1.564e-01 -3.781e-02 /
- CHEB/ -3.889e-01 5.500e-01 1.330e-01 2.032e-02 /
- CHEB/ -2.629e-01 1.674e-01 4.663e-02 3.269e-02 /
- CHEB/ -1.558e-01 1.348e-02 -5.516e-03 1.579e-02 /
-A1CHCHCHCH(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.211e+00 -1.630e+00 -8.233e-01 -9.748e-02 /
- CHEB/ 9.041e+00 3.124e+00 5.091e-02 -5.275e-02 /
- CHEB/ 2.409e-02 1.092e+00 1.479e-01 -3.277e-02 /
- CHEB/ -2.165e-01 4.735e-01 1.005e-01 1.604e-02 /
- CHEB/ -1.970e-01 1.699e-01 3.730e-02 2.683e-02 /
- CHEB/ -1.608e-01 3.946e-02 2.812e-03 1.337e-02 /
-CC7XCC5-7A(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -9.669e+00 -2.717e+00 -8.644e-01 -4.870e-02 /
- CHEB/ 1.709e+01 3.386e+00 -1.455e-02 -9.881e-02 /
- CHEB/ -3.766e-01 1.306e+00 1.790e-01 -4.921e-02 /
- CHEB/ -4.425e-01 5.999e-01 1.330e-01 1.321e-02 /
- CHEB/ -3.002e-01 1.916e-01 6.049e-02 3.242e-02 /
- CHEB/ -1.875e-01 1.440e-02 7.353e-03 2.466e-02 /
-CC7XCC5-7C(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.326e+01 -4.147e+00 -9.967e-01 -4.860e-02 /
- CHEB/ 2.023e+01 4.052e+00 -6.826e-02 -1.221e-01 /
- CHEB/ -3.169e-01 1.518e+00 2.111e-01 -5.460e-02 /
- CHEB/ -3.832e-01 7.142e-01 1.560e-01 1.338e-02 /
- CHEB/ -3.268e-01 2.610e-01 7.638e-02 2.931e-02 /
- CHEB/ -2.543e-01 3.536e-02 2.272e-02 2.210e-02 /
-CC7XCC5-7B(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.438e+01 -5.337e+00 -1.180e+00 -4.874e-02 /
- CHEB/ 2.116e+01 4.827e+00 -9.685e-02 -1.606e-01 /
- CHEB/ -3.790e-01 1.658e+00 2.964e-01 -5.841e-02 /
- CHEB/ -3.512e-01 7.807e-01 1.995e-01 2.494e-02 /
- CHEB/ -2.897e-01 3.103e-01 9.398e-02 3.540e-02 /
- CHEB/ -2.703e-01 3.595e-02 3.288e-02 2.548e-02 /
-FULVALENE+H(+M)=C5H5C5H4-1C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.121e+01 -2.123e+00 -5.326e-01 4.065e-02 /
- CHEB/ 2.103e+00 2.037e+00 -5.393e-02 -1.321e-01 /
- CHEB/ 1.513e-01 8.671e-01 1.153e-01 -3.640e-02 /
- CHEB/ -1.179e-01 3.983e-01 5.461e-02 1.915e-02 /
- CHEB/ -1.369e-01 1.650e-01 1.741e-02 1.837e-02 /
- CHEB/ -1.096e-01 6.229e-02 4.460e-03 4.253e-03 /
-C5H5C5H4-1A(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 4.573e+00 7.033e-01 -1.149e-01 -6.564e-04 /
- CHEB/ 5.165e+00 1.201e+00 -1.634e-01 -1.230e-02 /
- CHEB/ -6.814e-01 7.524e-01 -3.967e-02 -2.233e-02 /
- CHEB/ -4.724e-01 3.422e-01 3.452e-02 -1.212e-02 /
- CHEB/ -2.219e-01 1.086e-01 3.712e-02 6.296e-03 /
- CHEB/ -1.083e-01 2.999e-02 7.162e-03 1.525e-02 /
-C5H5-C5H4-1(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 5.862e+00 6.352e-01 -1.944e-01 -3.356e-02 /
- CHEB/ 3.478e+00 1.374e+00 -8.986e-02 2.194e-02 /
- CHEB/ -4.187e-01 7.312e-01 -4.080e-02 -2.619e-02 /
- CHEB/ -3.709e-01 3.195e-01 3.688e-02 -1.321e-02 /
- CHEB/ -2.578e-01 1.004e-01 3.363e-02 9.276e-03 /
- CHEB/ -1.284e-01 3.552e-02 4.272e-04 1.649e-02 /
-C5H5-C5H4-2(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.439e+00 -1.479e-01 -4.507e-01 -4.654e-02 /
- CHEB/ 1.256e+01 1.859e+00 -4.136e-02 -2.534e-02 /
- CHEB/ -3.291e-01 8.672e-01 5.638e-02 -3.082e-02 /
- CHEB/ -4.677e-01 3.964e-01 6.975e-02 3.925e-03 /
- CHEB/ -3.320e-01 1.334e-01 2.543e-02 2.512e-02 /
- CHEB/ -1.516e-01 4.236e-02 -1.305e-02 1.827e-02 /
-C5H5-C5H4-3(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.499e+00 -2.820e-01 -4.726e-01 -5.799e-02 /
- CHEB/ 1.012e+01 2.006e+00 -3.294e-02 -9.728e-03 /
- CHEB/ -2.520e-01 8.816e-01 5.805e-02 -4.205e-02 /
- CHEB/ -2.997e-01 3.967e-01 6.534e-02 7.464e-03 /
- CHEB/ -2.866e-01 1.410e-01 2.158e-02 2.602e-02 /
- CHEB/ -1.872e-01 4.932e-02 -1.158e-02 1.576e-02 /
-C10H9(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.207e+01 -7.460e-01 -7.148e-01 -1.172e-01 /
- CHEB/ 1.862e+01 2.376e+00 1.170e-01 -6.597e-03 /
- CHEB/ -1.395e-01 9.387e-01 1.139e-01 -1.274e-02 /
- CHEB/ -4.134e-01 4.458e-01 9.404e-02 2.013e-02 /
- CHEB/ -3.330e-01 1.308e-01 2.254e-02 3.135e-02 /
- CHEB/ -1.711e-01 1.891e-02 -2.435e-02 1.465e-02 /
-A1CHCHCHCH(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
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- CHEB/ 6 4/
- CHEB/ -2.201e-01 -3.430e-01 -6.751e-01 -1.022e-01 /
- CHEB/ 7.354e+00 2.302e+00 1.342e-01 -1.636e-02 /
- CHEB/ 4.115e-02 8.218e-01 9.256e-02 -3.497e-03 /
- CHEB/ -2.444e-01 3.667e-01 5.280e-02 1.705e-02 /
- CHEB/ -2.701e-01 1.353e-01 9.090e-03 2.258e-02 /
- CHEB/ -1.769e-01 5.069e-02 -1.604e-02 8.530e-03 /
-CC7XCC5-7A(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -7.479e+00 -1.425e+00 -7.206e-01 -4.545e-02 /
- CHEB/ 1.530e+01 2.566e+00 5.048e-02 -6.533e-02 /
- CHEB/ -4.197e-01 1.044e+00 1.376e-01 -3.673e-02 /
- CHEB/ -4.707e-01 4.918e-01 1.006e-01 1.191e-02 /
- CHEB/ -3.679e-01 1.524e-01 4.153e-02 3.221e-02 /
- CHEB/ -1.994e-01 1.817e-02 -7.354e-03 2.565e-02 /
-CC7XCC5-7C(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
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- CHEB/ 6 4/
- CHEB/ -1.124e+01 -2.928e+00 -8.333e-01 -4.428e-02 /
- CHEB/ 1.856e+01 3.237e+00 -1.619e-02 -8.463e-02 /
- CHEB/ -2.910e-01 1.293e+00 1.549e-01 -4.440e-02 /
- CHEB/ -4.059e-01 6.182e-01 1.181e-01 1.010e-02 /
- CHEB/ -3.982e-01 2.224e-01 5.499e-02 2.685e-02 /
- CHEB/ -2.704e-01 4.106e-02 8.817e-03 1.981e-02 /
-CC7XCC5-7B(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
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- CHEB/ 6 4/
- CHEB/ -1.253e+01 -4.202e+00 -9.943e-01 -4.113e-02 /
- CHEB/ 1.962e+01 4.038e+00 -6.550e-02 -1.178e-01 /
- CHEB/ -3.112e-01 1.481e+00 2.275e-01 -5.535e-02 /
- CHEB/ -3.777e-01 6.892e-01 1.614e-01 1.711e-02 /
- CHEB/ -3.636e-01 2.657e-01 7.230e-02 3.201e-02 /
- CHEB/ -2.887e-01 4.313e-02 2.053e-02 2.217e-02 /
-FULVALENE+H(+M)=C5H5C5H4-1B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
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- CHEB/ 9.097e-01 1.200e+00 -1.351e-02 -7.656e-02 /
- CHEB/ 8.767e-02 6.093e-01 3.075e-02 -8.500e-03 /
- CHEB/ -1.625e-01 2.844e-01 7.249e-03 1.815e-02 /
- CHEB/ -2.064e-01 1.275e-01 -1.003e-02 1.247e-02 /
- CHEB/ -1.276e-01 8.022e-02 -1.446e-02 -4.003e-03 /
-C5H5-C5H4-1(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
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- CHEB/ 6 4/
- CHEB/ 9.217e+00 2.198e+00 -1.752e-01 -3.903e-02 /
- CHEB/ -6.384e-01 9.621e-01 8.746e-02 2.984e-02 /
- CHEB/ -6.054e-01 2.808e-01 -2.274e-02 8.728e-03 /
- CHEB/ -2.515e-01 1.269e-01 2.764e-03 -5.502e-03 /
- CHEB/ -9.892e-02 1.916e-02 2.258e-02 8.416e-03 /
- CHEB/ -3.356e-02 -1.745e-02 -6.290e-04 1.850e-02 /
-C5H5-C5H4-2(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
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- CHEB/ 6 4/
- CHEB/ -3.275e+00 1.494e+00 -3.652e-01 -4.814e-02 /
- CHEB/ 1.095e+01 1.199e+00 4.663e-02 -7.230e-03 /
- CHEB/ -7.030e-01 5.288e-01 7.031e-02 -1.596e-02 /
- CHEB/ -4.207e-01 2.119e-01 6.678e-02 6.827e-03 /
- CHEB/ -1.788e-01 3.895e-02 1.556e-02 3.145e-02 /
- CHEB/ -7.298e-02 9.668e-03 -3.190e-02 2.866e-02 /
-C5H5-C5H4-3(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
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- CHEB/ 6 4/
- CHEB/ -1.409e+00 1.338e+00 -3.804e-01 -6.516e-02 /
- CHEB/ 8.538e+00 1.338e+00 5.554e-02 1.554e-02 /
- CHEB/ -5.769e-01 5.440e-01 6.600e-02 -2.651e-02 /
- CHEB/ -2.389e-01 2.114e-01 5.992e-02 9.176e-03 /
- CHEB/ -1.364e-01 5.105e-02 8.291e-03 3.326e-02 /
- CHEB/ -1.140e-01 2.365e-02 -3.344e-02 2.582e-02 /
-C10H9(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.104e+01 8.105e-01 -6.389e-01 -1.184e-01 /
- CHEB/ 1.708e+01 1.738e+00 2.057e-01 1.129e-02 /
- CHEB/ -4.369e-01 6.351e-01 1.345e-01 -5.158e-04 /
- CHEB/ -3.503e-01 2.692e-01 9.389e-02 2.304e-02 /
- CHEB/ -1.868e-01 3.891e-02 1.044e-02 4.136e-02 /
- CHEB/ -1.016e-01 -1.144e-02 -4.659e-02 2.657e-02 /
-A1CHCHCHCH(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
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- CHEB/ 5.896e+00 1.643e+00 2.306e-01 -1.912e-03 /
- CHEB/ -1.931e-01 4.812e-01 1.111e-01 1.321e-02 /
- CHEB/ -1.734e-01 1.781e-01 4.138e-02 2.596e-02 /
- CHEB/ -1.295e-01 5.524e-02 -1.690e-02 3.351e-02 /
- CHEB/ -1.119e-01 3.546e-02 -4.445e-02 1.605e-02 /
-CC7XCC5-7A(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
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- CHEB/ 6 4/
- CHEB/ -6.373e+00 1.392e-01 -6.296e-01 -4.131e-02 /
- CHEB/ 1.371e+01 1.956e+00 1.165e-01 -4.601e-02 /
- CHEB/ -7.798e-01 7.800e-01 1.446e-01 -3.454e-02 /
- CHEB/ -4.315e-01 3.316e-01 1.047e-01 9.605e-03 /
- CHEB/ -2.241e-01 5.782e-02 4.176e-02 3.846e-02 /
- CHEB/ -1.256e-01 -2.087e-02 -1.820e-02 3.747e-02 /
-CC7XCC5-7C(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
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- CHEB/ 6 4/
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- CHEB/ 1.705e+01 2.644e+00 3.889e-02 -6.462e-02 /
- CHEB/ -5.673e-01 1.061e+00 1.497e-01 -4.439e-02 /
- CHEB/ -3.581e-01 4.756e-01 1.171e-01 7.489e-03 /
- CHEB/ -2.654e-01 1.401e-01 5.112e-02 3.290e-02 /
- CHEB/ -2.062e-01 1.106e-02 -3.112e-03 2.871e-02 /
-CC7XCC5-7B(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
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- CHEB/ 6 4/
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- CHEB/ 1.823e+01 3.464e+00 -2.555e-02 -9.409e-02 /
- CHEB/ -5.284e-01 1.291e+00 2.100e-01 -5.901e-02 /
- CHEB/ -3.341e-01 5.602e-01 1.601e-01 1.148e-02 /
- CHEB/ -2.379e-01 1.849e-01 6.852e-02 3.696e-02 /
- CHEB/ -2.297e-01 1.553e-02 9.280e-03 2.967e-02 /
-FULVALENE+H(+M)=C5H5C5H4-1A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.321e+01 7.659e-01 -2.009e-01 2.404e-02 /
- CHEB/ 7.121e-02 4.297e-01 9.427e-02 -6.242e-02 /
- CHEB/ -1.771e-01 2.346e-01 2.621e-02 1.430e-02 /
- CHEB/ -1.346e-01 1.232e-01 -3.249e-02 3.843e-02 /
- CHEB/ -7.246e-02 6.359e-02 -4.568e-02 2.134e-02 /
- CHEB/ -6.164e-02 6.961e-02 -3.958e-02 -6.071e-03 /
-C5H5-C5H4-2(+M)=C5H5-C5H4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.799e+00 2.380e+00 -6.585e-02 -3.476e-02 /
- CHEB/ 1.081e+01 7.845e-01 -7.373e-02 2.093e-02 /
- CHEB/ -5.226e-01 3.338e-01 2.868e-03 -1.894e-02 /
- CHEB/ -3.110e-01 1.842e-01 3.863e-02 -6.232e-03 /
- CHEB/ -1.685e-01 9.377e-02 1.252e-02 1.793e-02 /
- CHEB/ -7.569e-02 3.987e-02 -2.275e-02 2.548e-02 /
-C5H5-C5H4-3(+M)=C5H5-C5H4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.925e+00 2.203e+00 -8.498e-02 -4.829e-02 /
- CHEB/ 8.410e+00 9.263e-01 -6.609e-02 4.088e-02 /
- CHEB/ -3.962e-01 3.625e-01 4.371e-04 -3.247e-02 /
- CHEB/ -1.329e-01 1.906e-01 3.399e-02 -3.722e-03 /
- CHEB/ -1.287e-01 1.050e-01 8.148e-03 2.081e-02 /
- CHEB/ -1.163e-01 4.948e-02 -2.224e-02 2.343e-02 /
-C10H9(+M)=C5H5-C5H4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.256e+01 1.663e+00 -3.482e-01 -1.007e-01 /
- CHEB/ 1.696e+01 1.334e+00 8.562e-02 3.430e-02 /
- CHEB/ -2.529e-01 4.623e-01 7.292e-02 -6.237e-03 /
- CHEB/ -2.443e-01 2.487e-01 6.978e-02 1.173e-02 /
- CHEB/ -1.805e-01 9.017e-02 1.044e-02 3.007e-02 /
- CHEB/ -1.048e-01 1.243e-02 -3.638e-02 2.425e-02 /
-A1CHCHCHCH(+M)=C5H5-C5H4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -7.958e-01 2.020e+00 -2.984e-01 -7.893e-02 /
- CHEB/ 5.789e+00 1.242e+00 1.089e-01 1.738e-02 /
- CHEB/ -1.041e-02 3.251e-01 4.800e-02 4.575e-03 /
- CHEB/ -7.221e-02 1.633e-01 1.854e-02 1.447e-02 /
- CHEB/ -1.239e-01 1.031e-01 -1.218e-02 2.229e-02 /
- CHEB/ -1.116e-01 5.250e-02 -3.035e-02 1.433e-02 /
-CC7XCC5-7A(+M)=C5H5-C5H4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -7.912e+00 1.025e+00 -3.393e-01 -2.611e-02 /
- CHEB/ 1.357e+01 1.560e+00 -1.523e-03 -2.232e-02 /
- CHEB/ -6.005e-01 5.956e-01 8.509e-02 -3.860e-02 /
- CHEB/ -3.246e-01 3.047e-01 8.078e-02 -1.226e-03 /
- CHEB/ -2.176e-01 1.107e-01 3.873e-02 2.778e-02 /
- CHEB/ -1.312e-01 9.310e-03 -1.189e-02 3.568e-02 /
-CC7XCC5-7C(+M)=C5H5-C5H4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.185e+01 -5.599e-01 -4.511e-01 -1.776e-02 /
- CHEB/ 1.691e+01 2.278e+00 -8.404e-02 -4.894e-02 /
- CHEB/ -3.975e-01 9.141e-01 9.730e-02 -5.562e-02 /
- CHEB/ -2.638e-01 4.611e-01 1.023e-01 -3.416e-03 /
- CHEB/ -2.673e-01 1.901e-01 5.629e-02 2.450e-02 /
- CHEB/ -2.140e-01 3.442e-02 6.650e-03 2.919e-02 /
-CC7XCC5-7B(+M)=C5H5-C5H4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.331e+01 -1.933e+00 -6.072e-01 -6.226e-03 /
- CHEB/ 1.809e+01 3.132e+00 -1.477e-01 -8.885e-02 /
- CHEB/ -3.629e-01 1.165e+00 1.691e-01 -7.467e-02 /
- CHEB/ -2.465e-01 5.465e-01 1.525e-01 3.429e-03 /
- CHEB/ -2.454e-01 2.306e-01 7.737e-02 3.190e-02 /
- CHEB/ -2.389e-01 3.491e-02 1.886e-02 3.198e-02 /
-FULVALENE+H(+M)=C5H5-C5H4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.130e+01 7.270e-01 -2.344e-01 3.264e-03 /
- CHEB/ 9.333e-02 4.784e-01 1.297e-01 -4.478e-02 /
- CHEB/ 6.998e-02 2.340e-01 2.150e-02 1.774e-02 /
- CHEB/ -3.439e-02 1.277e-01 -3.960e-02 3.852e-02 /
- CHEB/ -1.080e-01 6.762e-02 -4.732e-02 1.837e-02 /
- CHEB/ -8.039e-02 6.973e-02 -3.644e-02 -9.633e-03 /
-C5H5-C5H4-3(+M)=C5H5-C5H4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 8.429e+00 2.401e+00 -2.498e-01 -4.374e-02 /
- CHEB/ -3.603e-01 1.199e+00 6.254e-02 9.819e-03 /
- CHEB/ -6.995e-01 3.465e-01 1.125e-02 -1.629e-02 /
- CHEB/ -2.910e-01 1.526e-01 1.570e-02 -1.373e-02 /
- CHEB/ -1.401e-01 7.394e-02 2.137e-02 2.069e-03 /
- CHEB/ -6.398e-02 1.712e-02 1.679e-02 6.486e-03 /
-C10H9(+M)=C5H5-C5H4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.732e+00 1.673e+00 -5.193e-01 -1.293e-02 /
- CHEB/ 1.002e+01 1.641e+00 1.637e-01 -8.064e-02 /
- CHEB/ -7.657e-01 5.718e-01 1.234e-01 -1.643e-02 /
- CHEB/ -4.888e-01 2.811e-01 5.224e-02 1.356e-02 /
- CHEB/ -2.104e-01 5.732e-02 3.690e-02 1.665e-02 /
- CHEB/ -5.203e-02 -4.762e-02 1.552e-02 1.366e-02 /
-A1CHCHCHCH(+M)=C5H5-C5H4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 7.641e+00 2.325e+00 -4.669e-01 -7.730e-03 /
- CHEB/ 3.099e-01 1.374e+00 1.903e-01 -1.041e-01 /
- CHEB/ -6.817e-01 3.532e-01 1.188e-01 2.876e-02 /
- CHEB/ -3.120e-01 1.289e-01 2.407e-02 1.786e-02 /
- CHEB/ -1.260e-01 2.786e-02 1.033e-02 2.924e-03 /
- CHEB/ -3.712e-02 -1.618e-02 7.759e-03 2.811e-03 /
-CC7XCC5-7A(+M)=C5H5-C5H4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 3.222e+00 8.110e-01 -3.306e-01 -4.216e-02 /
- CHEB/ 5.366e+00 1.908e+00 -3.929e-02 -4.144e-03 /
- CHEB/ -1.008e+00 8.085e-01 2.667e-03 -4.052e-02 /
- CHEB/ -5.669e-01 3.678e-01 5.589e-02 -2.403e-02 /
- CHEB/ -2.744e-01 1.263e-01 6.078e-02 2.939e-03 /
- CHEB/ -1.068e-01 -3.043e-03 4.083e-02 1.310e-02 /
-CC7XCC5-7C(+M)=C5H5-C5H4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.757e+00 -6.006e-01 -4.440e-01 -2.654e-02 /
- CHEB/ 1.075e+01 2.326e+00 -1.120e-01 -3.858e-02 /
- CHEB/ -6.714e-01 1.048e+00 2.098e-02 -4.853e-02 /
- CHEB/ -5.385e-01 5.608e-01 5.310e-02 -1.649e-02 /
- CHEB/ -3.425e-01 2.303e-01 5.868e-02 6.569e-05 /
- CHEB/ -2.009e-01 4.194e-02 4.054e-02 9.803e-03 /
-CC7XCC5-7B(+M)=C5H5-C5H4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -5.497e+00 -1.956e+00 -5.717e-01 -2.678e-02 /
- CHEB/ 1.326e+01 2.993e+00 -1.751e-01 -6.361e-02 /
- CHEB/ -6.266e-01 1.373e+00 3.849e-02 -5.067e-02 /
- CHEB/ -5.478e-01 6.997e-01 9.526e-02 -2.489e-02 /
- CHEB/ -3.241e-01 2.698e-01 8.548e-02 1.746e-03 /
- CHEB/ -2.304e-01 4.313e-02 4.871e-02 1.521e-02 /
-FULVALENE+H(+M)=C5H5-C5H4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 9.059e+00 -4.902e-02 -4.455e-01 -5.222e-02 /
- CHEB/ 2.151e+00 8.729e-01 1.960e-01 -5.068e-02 /
- CHEB/ 3.935e-01 4.331e-01 3.633e-02 3.874e-02 /
- CHEB/ -1.444e-01 2.616e-01 -1.513e-02 3.938e-02 /
- CHEB/ -1.650e-01 8.314e-02 -2.025e-02 1.205e-02 /
- CHEB/ -7.400e-02 3.821e-02 -2.355e-02 -1.001e-02 /
-C10H9(+M)=C5H5-C5H4-3(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.853e+00 2.863e+00 -3.129e-01 -3.186e-02 /
- CHEB/ 9.580e+00 7.884e-01 1.580e-01 -1.711e-02 /
- CHEB/ -6.745e-01 3.055e-01 1.935e-02 2.897e-03 /
- CHEB/ -3.476e-01 1.895e-01 -6.279e-03 -2.035e-03 /
- CHEB/ -1.446e-01 6.064e-02 1.455e-02 -3.411e-03 /
- CHEB/ -4.590e-02 -6.019e-03 1.565e-02 5.974e-04 /
-A1CHCHCHCH(+M)=C5H5-C5H4-3(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 5.489e+00 2.208e+00 -4.912e-01 -5.710e-02 /
- CHEB/ 7.034e-01 1.463e+00 2.363e-01 -4.834e-02 /
- CHEB/ -5.029e-01 3.516e-01 8.225e-02 3.435e-02 /
- CHEB/ -1.343e-01 1.356e-01 1.859e-02 4.664e-03 /
- CHEB/ -8.769e-02 3.903e-02 1.718e-02 -2.857e-03 /
- CHEB/ -7.509e-02 -1.088e-02 1.285e-02 3.673e-03 /
-CC7XCC5-7A(+M)=C5H5-C5H4-3(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 2.450e+00 2.141e+00 -2.142e-01 -3.770e-02 /
- CHEB/ 4.503e+00 1.126e+00 6.145e-02 1.502e-02 /
- CHEB/ -7.450e-01 4.429e-01 -5.892e-02 -2.010e-04 /
- CHEB/ -3.726e-01 2.820e-01 -1.723e-02 -2.929e-02 /
- CHEB/ -1.995e-01 1.343e-01 4.037e-02 -1.714e-02 /
- CHEB/ -9.077e-02 2.202e-02 4.470e-02 2.806e-03 /
-CC7XCC5-7C(+M)=C5H5-C5H4-3(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.851e+00 5.615e-01 -2.324e-01 -3.676e-02 /
- CHEB/ 1.036e+01 1.558e+00 -1.246e-01 2.694e-02 /
- CHEB/ -5.323e-01 9.174e-01 -8.976e-02 -4.851e-02 /
- CHEB/ -3.987e-01 4.995e-01 2.949e-02 -3.899e-02 /
- CHEB/ -2.710e-01 2.132e-01 5.798e-02 -8.306e-03 /
- CHEB/ -1.913e-01 6.190e-02 4.498e-02 6.039e-03 /
-CC7XCC5-7B(+M)=C5H5-C5H4-3(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -6.638e+00 -9.817e-01 -3.252e-01 -1.913e-02 /
- CHEB/ 1.296e+01 2.386e+00 -2.700e-01 -4.377e-03 /
- CHEB/ -5.341e-01 1.318e+00 -3.815e-02 -8.109e-02 /
- CHEB/ -4.086e-01 6.239e-01 9.076e-02 -3.876e-02 /
- CHEB/ -2.576e-01 2.491e-01 8.377e-02 4.909e-04 /
- CHEB/ -2.266e-01 5.996e-02 5.527e-02 1.265e-02 /
-FULVALENE+H(+M)=C5H5-C5H4-3(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 7.530e+00 -1.951e-01 -4.703e-01 -5.538e-02 /
- CHEB/ 2.065e+00 9.772e-01 2.117e-01 -4.804e-02 /
- CHEB/ 4.385e-01 4.641e-01 3.027e-02 3.698e-02 /
- CHEB/ 2.087e-02 2.770e-01 -2.008e-02 3.650e-02 /
- CHEB/ -1.144e-01 8.801e-02 -1.607e-02 8.554e-03 /
- CHEB/ -1.039e-01 3.739e-02 -1.719e-02 -1.070e-02 /
-A1CHCHCHCH(+M)=C10H9(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 7.745e+00 2.516e+00 -4.891e-01 -7.734e-03 /
- CHEB/ -4.688e-01 1.459e+00 2.161e-01 -9.746e-02 /
- CHEB/ -7.411e-01 2.567e-01 1.770e-01 2.591e-02 /
- CHEB/ -2.862e-01 2.423e-02 3.843e-02 2.894e-02 /
- CHEB/ -8.247e-02 -3.344e-02 -1.056e-02 1.277e-02 /
- CHEB/ -4.918e-03 -3.427e-02 -1.720e-02 1.823e-03 /
-CC7XCC5-7A(+M)=C10H9(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 3.905e-01 1.283e+00 -4.189e-01 -2.392e-02 /
- CHEB/ 7.345e+00 1.602e+00 5.692e-02 -3.478e-02 /
- CHEB/ -9.709e-01 7.240e-01 4.062e-02 -2.868e-02 /
- CHEB/ -5.852e-01 3.602e-01 4.669e-02 -1.428e-02 /
- CHEB/ -2.662e-01 1.010e-01 5.170e-02 2.965e-03 /
- CHEB/ -8.839e-02 -2.138e-02 3.231e-02 1.171e-02 /
-CC7XCC5-7C(+M)=C10H9(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.909e+00 -2.691e-01 -4.944e-01 -3.238e-02 /
- CHEB/ 1.200e+01 2.167e+00 -3.777e-02 -4.060e-02 /
- CHEB/ -6.329e-01 1.017e+00 1.699e-02 -3.189e-02 /
- CHEB/ -5.371e-01 5.414e-01 5.413e-02 -2.208e-02 /
- CHEB/ -3.290e-01 2.058e-01 5.676e-02 -1.501e-03 /
- CHEB/ -1.866e-01 3.202e-02 3.499e-02 8.901e-03 /
-CC7XCC5-7B(+M)=C10H9(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -7.339e+00 -1.676e+00 -5.967e-01 -3.891e-02 /
- CHEB/ 1.418e+01 2.913e+00 -1.361e-01 -4.913e-02 /
- CHEB/ -5.887e-01 1.340e+00 3.816e-02 -4.929e-02 /
- CHEB/ -5.352e-01 6.664e-01 1.032e-01 -3.003e-02 /
- CHEB/ -3.101e-01 2.505e-01 8.234e-02 2.926e-03 /
- CHEB/ -2.172e-01 3.593e-02 4.623e-02 1.352e-02 /
-FULVALENE+H(+M)=C10H9(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 7.340e+00 -5.124e-01 -6.646e-01 -1.283e-01 /
- CHEB/ 2.798e+00 1.209e+00 3.302e-01 -2.187e-02 /
- CHEB/ 5.290e-01 5.056e-01 6.921e-02 6.012e-02 /
- CHEB/ -9.363e-02 3.207e-01 1.047e-02 4.949e-02 /
- CHEB/ -1.564e-01 8.222e-02 -1.475e-02 1.269e-02 /
- CHEB/ -8.391e-02 1.432e-02 -2.967e-02 -1.328e-02 /
-CC7XCC5-7A(+M)=A1CHCHCHCH(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.662e+00 7.941e-01 -6.589e-01 -3.559e-02 /
- CHEB/ 1.019e+01 2.264e+00 1.894e-01 -8.991e-02 /
- CHEB/ -7.566e-01 6.885e-01 1.411e-01 3.795e-03 /
- CHEB/ -3.583e-01 2.781e-01 6.672e-02 3.859e-03 /
- CHEB/ -1.984e-01 6.966e-02 4.593e-02 6.978e-03 /
- CHEB/ -1.097e-01 -2.919e-02 2.365e-02 1.392e-02 /
-CC7XCC5-7C(+M)=A1CHCHCHCH(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -7.212e+00 -6.725e-01 -7.446e-01 -5.641e-02 /
- CHEB/ 1.412e+01 2.828e+00 1.122e-01 -7.943e-02 /
- CHEB/ -4.915e-01 9.735e-01 1.071e-01 -1.230e-03 /
- CHEB/ -3.258e-01 4.824e-01 7.102e-02 -1.223e-02 /
- CHEB/ -2.686e-01 1.850e-01 5.851e-02 1.779e-04 /
- CHEB/ -2.053e-01 1.516e-02 3.623e-02 1.043e-02 /
-CC7XCC5-7B(+M)=A1CHCHCHCH(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -9.146e+00 -1.972e+00 -8.571e-01 -7.315e-02 /
- CHEB/ 1.581e+01 3.538e+00 2.981e-02 -7.451e-02 /
- CHEB/ -4.690e-01 1.264e+00 1.284e-01 -2.295e-02 /
- CHEB/ -3.317e-01 6.068e-01 1.227e-01 -2.195e-02 /
- CHEB/ -2.499e-01 2.293e-01 8.674e-02 6.249e-03 /
- CHEB/ -2.333e-01 1.635e-02 4.850e-02 1.583e-02 /
-FULVALENE+H(+M)=A1CHCHCHCH(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 7.116e+00 -2.788e-01 -6.054e-01 -1.217e-01 /
- CHEB/ 3.230e+00 1.124e+00 3.355e-01 -1.094e-02 /
- CHEB/ 7.237e-01 4.401e-01 3.286e-02 6.298e-02 /
- CHEB/ 7.468e-02 2.669e-01 -2.649e-02 3.581e-02 /
- CHEB/ -9.183e-02 8.295e-02 -1.675e-02 1.888e-03 /
- CHEB/ -8.741e-02 3.375e-02 -1.557e-02 -1.595e-02 /
-CC7XCC5-7C(+M)=CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.102e-01 7.098e-01 -1.183e-01 -3.731e-03 /
- CHEB/ 8.890e+00 1.263e+00 -1.865e-01 -1.502e-02 /
- CHEB/ -7.606e-01 8.990e-01 -8.253e-02 -2.560e-02 /
- CHEB/ -5.975e-01 5.182e-01 2.631e-03 -2.439e-02 /
- CHEB/ -3.273e-01 2.388e-01 3.851e-02 -1.246e-02 /
- CHEB/ -1.693e-01 8.040e-02 3.762e-02 -5.055e-04 /
-CC7XCC5-7B(+M)=CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.491e+00 -9.111e-01 -2.197e-01 -1.943e-04 /
- CHEB/ 1.192e+01 2.104e+00 -2.999e-01 -2.692e-02 /
- CHEB/ -6.776e-01 1.316e+00 -6.558e-02 -5.248e-02 /
- CHEB/ -5.967e-01 6.589e-01 5.830e-02 -3.605e-02 /
- CHEB/ -3.227e-01 2.736e-01 7.176e-02 -6.463e-03 /
- CHEB/ -2.057e-01 7.855e-02 5.011e-02 8.101e-03 /
-FULVALENE+H(+M)=CC7XCC5-7A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 8.886e+00 -1.002e+00 -7.519e-01 -7.997e-02 /
- CHEB/ 1.998e+00 1.421e+00 3.393e-01 -7.529e-02 /
- CHEB/ 2.553e-01 5.963e-01 1.037e-01 5.072e-02 /
- CHEB/ -1.635e-01 3.715e-01 1.841e-02 4.335e-02 /
- CHEB/ -2.025e-01 1.077e-01 -4.445e-03 2.014e-02 /
- CHEB/ -1.200e-01 1.822e-02 -2.416e-02 -6.921e-04 /
-CC7XCC5-7B(+M)=CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 8.280e-01 6.085e-01 -1.120e-01 -2.063e-03 /
- CHEB/ 8.603e+00 1.111e+00 -1.877e-01 -1.019e-02 /
- CHEB/ -6.132e-01 8.467e-01 -1.041e-01 -2.111e-02 /
- CHEB/ -5.850e-01 5.417e-01 -2.306e-02 -2.463e-02 /
- CHEB/ -3.450e-01 2.899e-01 2.389e-02 -1.769e-02 /
- CHEB/ -2.009e-01 1.245e-01 3.663e-02 -6.720e-03 /
-FULVALENE+H(+M)=CC7XCC5-7C(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 8.470e+00 -2.405e+00 -9.135e-01 -7.023e-02 /
- CHEB/ 2.598e+00 2.172e+00 2.653e-01 -1.008e-01 /
- CHEB/ 3.237e-01 8.582e-01 1.506e-01 2.261e-02 /
- CHEB/ -1.113e-01 5.066e-01 6.608e-02 3.024e-02 /
- CHEB/ -2.410e-01 1.840e-01 2.452e-02 2.034e-02 /
- CHEB/ -1.896e-01 3.319e-02 -3.972e-03 5.626e-03 /
-FULVALENE+H(+M)=CC7XCC5-7B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 7.048e+00 -3.555e+00 -1.134e+00 -5.985e-02 /
- CHEB/ 3.337e+00 2.943e+00 2.599e-01 -1.543e-01 /
- CHEB/ 2.827e-01 1.007e+00 2.509e-01 1.364e-02 /
- CHEB/ -8.687e-02 5.990e-01 1.155e-01 4.094e-02 /
- CHEB/ -2.162e-01 2.428e-01 4.743e-02 2.746e-02 /
- CHEB/ -2.098e-01 3.052e-02 8.390e-03 1.316e-02 /
-C5H5C5H4-1C(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -9.565e+00 -4.019e+00 -8.647e-01 -1.129e-01 /
- CHEB/ 1.768e+01 3.257e+00 4.124e-02 -5.325e-02 /
- CHEB/ 1.458e-01 1.159e+00 1.695e-01 -3.344e-02 /
- CHEB/ -1.440e-01 5.293e-01 1.301e-01 2.760e-02 /
- CHEB/ -1.848e-01 1.679e-01 4.210e-02 3.214e-02 /
- CHEB/ -1.714e-01 1.709e-02 -5.510e-03 1.151e-02 /
-
-C5H5C5H4-1B(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -9.164e+00 -2.758e+00 -7.204e-01 -1.183e-01 /
- CHEB/ 1.739e+01 2.436e+00 1.219e-01 -1.290e-02 /
- CHEB/ 1.827e-01 9.081e-01 1.169e-01 -8.696e-03 /
- CHEB/ -1.614e-01 4.307e-01 8.518e-02 2.697e-02 /
- CHEB/ -2.584e-01 1.327e-01 1.461e-02 2.958e-02 /
- CHEB/ -1.906e-01 2.495e-02 -2.464e-02 7.815e-03 /
-C5H5C5H4-1A(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.289e+00 -1.235e+00 -6.352e-01 -1.195e-01 /
- CHEB/ 1.059e+01 1.774e+00 2.148e-01 6.982e-03 /
- CHEB/ -5.787e-02 5.895e-01 1.347e-01 4.151e-03 /
- CHEB/ -7.962e-02 2.517e-01 7.719e-02 3.270e-02 /
- CHEB/ -1.157e-01 5.144e-02 -8.297e-03 4.179e-02 /
- CHEB/ -1.285e-01 6.236e-03 -5.265e-02 1.709e-02 /
-C5H5-C5H4-1(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -7.553e-02 -4.158e-01 -3.487e-01 -9.739e-02 /
- CHEB/ 8.342e+00 1.368e+00 9.284e-02 2.627e-02 /
- CHEB/ 1.355e-01 4.338e-01 7.463e-02 -4.653e-03 /
- CHEB/ 1.944e-02 2.386e-01 5.638e-02 2.183e-02 /
- CHEB/ -1.116e-01 9.910e-02 -3.290e-03 3.166e-02 /
- CHEB/ -1.286e-01 2.204e-02 -3.915e-02 1.588e-02 /
-C5H5-C5H4-2(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 3.098e+00 -3.026e-01 -5.208e-01 -2.665e-02 /
- CHEB/ 6.533e+00 1.641e+00 1.870e-01 -8.132e-02 /
- CHEB/ -1.960e-01 4.834e-01 1.257e-01 4.777e-03 /
- CHEB/ -1.827e-01 2.360e-01 5.091e-02 1.863e-02 /
- CHEB/ -1.272e-01 3.642e-02 3.576e-02 1.234e-02 /
- CHEB/ -6.601e-02 -5.714e-02 1.100e-02 1.087e-02 /
-C5H5-C5H4-3(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 5.685e+00 7.841e-01 -2.981e-01 -3.916e-02 /
- CHEB/ 3.615e+00 7.933e-01 1.552e-01 -1.356e-02 /
- CHEB/ -9.884e-02 2.874e-01 6.301e-03 1.079e-02 /
- CHEB/ -5.298e-02 1.718e-01 6.632e-04 -5.367e-03 /
- CHEB/ -6.808e-02 4.194e-02 2.416e-02 -6.043e-03 /
- CHEB/ -6.424e-02 -1.714e-02 1.600e-02 3.077e-03 /
-C10H9(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 5.426e+00 6.835e-01 -9.667e-02 1.101e-03 /
- CHEB/ 4.760e+00 1.040e+00 -8.229e-02 -1.898e-02 /
- CHEB/ -5.286e-01 4.660e-01 5.947e-02 -2.448e-02 /
- CHEB/ -2.904e-01 9.123e-02 8.299e-02 -7.843e-05 /
- CHEB/ -9.367e-02 -5.105e-02 4.208e-02 1.666e-02 /
- CHEB/ -8.216e-03 -7.070e-02 4.477e-03 1.550e-02 /
-A1CHCHCHCH(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 8.316e+00 5.006e-01 -4.869e-01 -2.197e-02 /
- CHEB/ 9.365e-01 1.420e+00 2.469e-01 -8.953e-02 /
- CHEB/ -1.209e-01 1.540e-01 1.656e-01 4.247e-02 /
- CHEB/ 3.570e-02 2.607e-03 1.887e-02 2.858e-02 /
- CHEB/ -1.419e-02 -1.639e-02 -1.703e-02 5.611e-03 /
- CHEB/ -3.580e-02 -2.228e-02 -1.464e-02 -2.641e-03 /
-CC7XCC5-7A(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 6.861e-01 -7.130e-01 -4.237e-01 -2.902e-02 /
- CHEB/ 8.902e+00 1.665e+00 6.109e-02 -3.810e-02 /
- CHEB/ -4.016e-01 6.663e-01 6.037e-02 -2.472e-02 /
- CHEB/ -2.751e-01 3.014e-01 6.345e-02 -1.005e-02 /
- CHEB/ -1.755e-01 6.592e-02 5.335e-02 7.134e-03 /
- CHEB/ -9.922e-02 -3.587e-02 2.470e-02 1.451e-02 /
-CC7XCC5-7C(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.315e+00 -2.235e+00 -5.070e-01 -3.764e-02 /
- CHEB/ 1.340e+01 2.262e+00 -3.734e-02 -4.400e-02 /
- CHEB/ -2.202e-01 9.909e-01 4.084e-02 -3.312e-02 /
- CHEB/ -2.713e-01 4.988e-01 7.539e-02 -2.120e-02 /
- CHEB/ -2.460e-01 1.749e-01 6.359e-02 1.702e-03 /
- CHEB/ -1.959e-01 1.171e-02 3.555e-02 1.036e-02 /
-CC7XCC5-7B(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -6.505e+00 -3.609e+00 -6.193e-01 -4.316e-02 /
- CHEB/ 1.541e+01 3.038e+00 -1.346e-01 -5.552e-02 /
- CHEB/ -2.603e-01 1.305e+00 7.594e-02 -5.452e-02 /
- CHEB/ -2.845e-01 6.123e-01 1.299e-01 -2.665e-02 /
- CHEB/ -2.294e-01 2.175e-01 8.979e-02 7.935e-03 /
- CHEB/ -2.250e-01 1.420e-02 4.797e-02 1.524e-02 /
-FULVALENE+H(+M)=A2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 8.948e+00 -2.620e+00 -6.553e-01 -1.330e-01 /
- CHEB/ 3.582e+00 1.207e+00 3.326e-01 -1.802e-02 /
- CHEB/ 8.432e-01 4.989e-01 5.487e-02 6.607e-02 /
- CHEB/ 1.530e-01 3.257e-01 4.343e-03 4.622e-02 /
- CHEB/ -7.708e-02 8.350e-02 -1.114e-02 6.136e-03 /
- CHEB/ -9.739e-02 1.212e-02 -2.359e-02 -1.737e-02 /
-C5H5C5H4-1C(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.201e+01 -4.652e+00 -8.736e-01 -6.073e-02 /
- CHEB/ 1.962e+01 3.374e+00 -6.861e-02 -8.487e-02 /
- CHEB/ 2.222e-01 1.325e+00 1.577e-01 -5.714e-02 /
- CHEB/ -1.459e-01 6.452e-01 1.310e-01 2.706e-03 /
- CHEB/ -1.836e-01 2.325e-01 5.957e-02 2.318e-02 /
- CHEB/ -1.952e-01 4.689e-02 1.694e-02 1.295e-02 /
-C5H5C5H4-1B(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -1.187e+01 -3.431e+00 -6.857e-01 -6.411e-02 /
- CHEB/ 1.956e+01 2.549e+00 -7.058e-03 -4.086e-02 /
- CHEB/ 3.081e-01 1.098e+00 7.246e-02 -3.128e-02 /
- CHEB/ -1.762e-01 5.524e-01 7.385e-02 -1.871e-04 /
- CHEB/ -2.636e-01 1.941e-01 3.535e-02 1.461e-02 /
- CHEB/ -2.172e-01 5.895e-02 3.322e-03 5.557e-03 /
-C5H5C5H4-1A(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -5.281e+00 -1.920e+00 -5.700e-01 -6.449e-02 /
- CHEB/ 1.301e+01 1.866e+00 8.022e-02 -2.292e-02 /
- CHEB/ 1.520e-01 7.703e-01 7.078e-02 -1.718e-02 /
- CHEB/ -1.185e-01 4.043e-01 4.146e-02 1.159e-02 /
- CHEB/ -1.439e-01 1.378e-01 5.088e-03 2.145e-02 /
- CHEB/ -1.611e-01 4.552e-02 -1.611e-02 5.428e-03 /
-C5H5-C5H4-1(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.039e+00 -1.177e+00 -2.947e-01 -2.741e-02 /
- CHEB/ 1.076e+01 1.521e+00 -4.494e-02 -1.839e-02 /
- CHEB/ 3.235e-01 6.592e-01 1.567e-02 -3.373e-02 /
- CHEB/ -3.180e-02 3.949e-01 3.144e-02 -1.362e-04 /
- CHEB/ -1.423e-01 1.748e-01 1.975e-02 1.435e-02 /
- CHEB/ -1.588e-01 5.332e-02 -1.834e-03 8.426e-03 /
-C5H5-C5H4-2(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -2.140e+00 -6.360e-01 -3.730e-01 -5.842e-02 /
- CHEB/ 1.145e+01 1.313e+00 3.632e-03 -4.016e-03 /
- CHEB/ -1.973e-01 6.672e-01 5.116e-03 -1.444e-02 /
- CHEB/ -2.413e-01 3.858e-01 3.370e-02 -2.187e-02 /
- CHEB/ -1.686e-01 1.274e-01 4.551e-02 -6.814e-03 /
- CHEB/ -1.064e-01 7.685e-04 3.220e-02 1.831e-03 /
-C5H5-C5H4-3(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 4.934e-01 1.101e-01 -9.027e-02 -2.291e-02 /
- CHEB/ 8.711e+00 8.476e-01 -1.293e-01 2.516e-02 /
- CHEB/ -1.083e-01 5.597e-01 -6.365e-02 -3.773e-02 /
- CHEB/ -8.849e-02 3.062e-01 6.210e-03 -3.201e-02 /
- CHEB/ -9.873e-02 1.140e-01 4.107e-02 -1.429e-02 /
- CHEB/ -1.009e-01 2.038e-02 4.109e-02 -1.824e-03 /
-C10H9(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -9.239e+00 -4.850e-01 -3.598e-01 -6.910e-02 /
- CHEB/ 1.722e+01 1.252e+00 1.605e-02 1.360e-02 /
- CHEB/ -4.264e-02 6.373e-01 -5.732e-03 -1.428e-02 /
- CHEB/ -2.303e-01 3.659e-01 3.234e-02 -2.497e-02 /
- CHEB/ -1.599e-01 1.125e-01 4.373e-02 -9.211e-03 /
- CHEB/ -9.533e-02 -4.846e-03 3.125e-02 -2.207e-04 /
-A1CHCHCHCH(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 1.838e+00 -9.090e-01 -5.956e-01 -1.098e-01 /
- CHEB/ 6.596e+00 1.739e+00 1.879e-01 7.321e-03 /
- CHEB/ 1.851e-01 6.336e-01 3.879e-02 9.913e-03 /
- CHEB/ -3.133e-02 3.455e-01 4.322e-02 -2.326e-02 /
- CHEB/ -9.643e-02 9.698e-02 5.181e-02 -8.332e-03 /
- CHEB/ -1.136e-01 -1.998e-02 3.358e-02 3.997e-03 /
-CC7XCC5-7A(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -3.319e+00 2.641e-01 -1.131e-02 -1.804e-02 /
- CHEB/ 1.324e+01 7.178e-01 -1.594e-01 1.992e-02 /
- CHEB/ -3.488e-01 5.218e-01 -7.376e-02 -2.031e-02 /
- CHEB/ -2.867e-01 2.960e-01 -7.151e-03 -2.470e-02 /
- CHEB/ -1.566e-01 1.217e-01 2.740e-02 -1.632e-02 /
- CHEB/ -7.500e-02 3.402e-02 3.235e-02 -7.925e-03 /
-CC7XCC5-7C(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.517e+00 3.268e-01 -7.263e-02 -5.277e-05 /
- CHEB/ 1.450e+01 5.933e-01 -1.185e-01 -7.357e-03 /
- CHEB/ -2.944e-01 4.596e-01 -6.614e-02 -1.726e-02 /
- CHEB/ -2.666e-01 3.087e-01 -1.656e-02 -2.132e-02 /
- CHEB/ -1.813e-01 1.728e-01 1.830e-02 -1.886e-02 /
- CHEB/ -1.022e-01 7.021e-02 3.472e-02 -1.173e-02 /
-CC7XCC5-7B(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ -4.684e+00 3.302e-01 -5.235e-02 -5.920e-03 /
- CHEB/ 1.484e+01 6.474e-01 -1.145e-01 -7.037e-04 /
- CHEB/ -3.475e-01 5.000e-01 -6.509e-02 -1.102e-02 /
- CHEB/ -3.036e-01 3.057e-01 -5.115e-03 -1.964e-02 /
- CHEB/ -1.937e-01 1.513e-01 2.652e-02 -1.582e-02 /
- CHEB/ -1.060e-01 5.446e-02 3.311e-02 -7.474e-03 /
-FULVALENE+H(+M)=H+AZULENE(+M) 1.000e+00 0.000 0.000
- TCHEB/ 290.000 3000.000 /
- PCHEB/ 0.005 103.627 /
- CHEB/ 6 4/
- CHEB/ 7.005e+00 -3.470e+00 -6.358e-01 -8.506e-02 /
- CHEB/ 4.987e+00 1.500e+00 1.668e-01 -1.957e-02 /
- CHEB/ 9.290e-01 7.736e-01 3.970e-02 6.125e-03 /
- CHEB/ 1.479e-01 4.557e-01 3.337e-02 3.412e-03 /
- CHEB/ -7.562e-02 1.381e-01 1.595e-02 4.126e-03 /
- CHEB/ -1.199e-01 2.975e-02 3.340e-03 -8.133e-03 /
-
-!!!!!!!!!!!!!!!
-!! oxidation !!
-!!!!!!!!!!!!!!!
-
-!! very crude
-FULVALENE+CH3=A2-B+CH4 2.533E+00 3.50 12950.0
-FULVALENE+CH3=A2-A+CH4 2.533E+00 3.50 12950.0
-FULVALENE+O2=A2-B+HO2 6.933E+10 1.18 60525.2
-FULVALENE+O2=A2-A+HO2 6.933E+10 1.18 60525.2
-FULVALENE+OH=A2-B+H2O 9.630e+02 3.020 4373.80 !! ref. MEHL AROMATIC
-FULVALENE+OH=A2-A+H2O 9.630e+02 3.020 4373.80 !! ref. MEHL AROMATIC
-
-!! very crude
-AZULENE+CH3=A2-B+CH4 2.533E+00 3.50 12950.0
-AZULENE+CH3=A2-A+CH4 2.533E+00 3.50 12950.0
-AZULENE+O2=A2-B+HO2 6.933E+10 1.18 60525.2
-AZULENE+O2=A2-A+HO2 6.933E+10 1.18 60525.2
-AZULENE+OH=A2-B+H2O 9.630e+02 3.020 4373.80 !! ref. MEHL AROMATIC
-AZULENE+OH=A2-A+H2O 9.630e+02 3.020 4373.80 !! ref. MEHL AROMATIC
-
-C5H5C5H5-1A+O2=>C5H5C5H4-1A+HO2 1.22E+13 0.000 33074 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1A+H=>C5H5C5H4-1A+H2 5.41E+04 2.666 1400 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1A+O=>C5H5C5H4-1A+OH 1.44E+07 1.858 2188 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1A+OH=>C5H5C5H4-1A+H2O 6.70E+05 2.110 -1707 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1A+HO2=>C5H5C5H4-1A+H2O2 1.68E+00 3.777 5632 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1A+CH3=>C5H5C5H4-1A+CH4 8.73E-01 3.494 1504 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-
-C5H5C5H5-1B+O2=>C5H5C5H4-1B+HO2 2.44E+13 0.000 33074 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1B+H=>C5H5C5H4-1B+H2 10.81E+04 2.666 1400 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1B+O=>C5H5C5H4-1B+OH 2.88E+07 1.858 2188 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1B+OH=>C5H5C5H4-1B+H2O 13.40E+05 2.110 -1707 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1B+HO2=>C5H5C5H4-1B+H2O2 3.36E+00 3.777 5632 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1B+CH3=>C5H5C5H4-1B+CH4 17.46E-01 3.494 1504 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-
-C5H5C5H5-1C+O2=>C5H5C5H4-1C+HO2 2.44E+13 0.000 33074 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1C+H=>C5H5C5H4-1C+H2 10.81E+04 2.666 1400 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1C+O=>C5H5C5H4-1C+OH 2.88E+07 1.858 2188 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1C+OH=>C5H5C5H4-1C+H2O 13.40E+05 2.110 -1707 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1C+HO2=>C5H5C5H4-1C+H2O2 3.36E+00 3.777 5632 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1C+CH3=>C5H5C5H4-1C+CH4 17.46E-01 3.494 1504 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-
-C5H5C5H5-1D+O2=>C5H5C5H4-1B+HO2 2.44E+13 0.000 33074 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1D+H=>C5H5C5H4-1B+H2 10.81E+04 2.666 1400 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1D+O=>C5H5C5H4-1B+OH 2.88E+07 1.858 2188 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1D+OH=>C5H5C5H4-1B+H2O 13.40E+05 2.110 -1707 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1D+HO2=>C5H5C5H4-1B+H2O2 3.36E+00 3.777 5632 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1D+CH3=>C5H5C5H4-1B+CH4 17.46E-01 3.494 1504 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-
-C5H5C5H5-1E+O2=>C5H5C5H4-1C+HO2 2.44E+13 0.000 33074 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1E+H=>C5H5C5H4-1C+H2 10.81E+04 2.666 1400 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1E+O=>C5H5C5H4-1C+OH 2.88E+07 1.858 2188 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1E+OH=>C5H5C5H4-1C+H2O 13.40E+05 2.110 -1707 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1E+HO2=>C5H5C5H4-1C+H2O2 3.36E+00 3.777 5632 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1E+CH3=>C5H5C5H4-1C+CH4 17.46E-01 3.494 1504 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-
-C5H5C5H5-1F+O2=>C5H5C5H4-1C+HO2 2.44E+13 0.000 33074 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1F+H=>C5H5C5H4-1C+H2 10.81E+04 2.666 1400 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1F+O=>C5H5C5H4-1C+OH 2.88E+07 1.858 2188 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1F+OH=>C5H5C5H4-1C+H2O 13.40E+05 2.110 -1707 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1F+HO2=>C5H5C5H4-1C+H2O2 3.36E+00 3.777 5632 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-C5H5C5H5-1F+CH3=>C5H5C5H4-1C+CH4 17.46E-01 3.494 1504 !! FROM C5H5CH3+X=>C5H4CH3+XH (LLNL)
-
-OH+C5H5C5H5-1A=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1A=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1B=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1B=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1C=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1C=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1D=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1D=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1E=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1E=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1F=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5C5H5-1F=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5-C5H5=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5-C5H5=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5CHCHCHCHCH2=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+C5H5CHCHCHCHCH2=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4A=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4A=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4B=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4B=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4C=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4C=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4D=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4D=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4E=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4E=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4F=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4F=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4G=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4G=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4H=>A1C2H5+HCCO 5.000E+13 .000 .0 !! as C10H10
-OH+CC7CC5-4H=>CH3CHCO+A1CH2 5.000E+13 .000 .0 !! as C10H10
-
-!! TODO: oxidation of C10H9 species with O2
-
-!!
-!! 3-phenylpropene
-!!
-A1C3H5-1=A1CH2+C2H3 8.000E+15 0.00 88500.0 !!
-A1C3H4+H=A1C3H5-1 1.0E+14 0.0 0.0 !! FROM A-C3H5+H=C3H6
-PLOG/ 0.01 1.00E+64 -15.02 23890 /
-PLOG/ 0.01 9.25E+39 -8.59 6466 /
-PLOG/ 0.1 7.00E+60 -13.84 24846 /
-PLOG/ 0.1 1.69E+34 -6.64 5193 /
-PLOG/ 1 5.00E+57 -12.7 25947 /
-PLOG/ 1 4.53E+29 -5.1 4172 /
-PLOG/ 10 8.40E+52 -11.13 25910 /
-PLOG/ 10 2.39E+25 -3.68 3143 /
-PLOG/ 100 3.45E+44 -8.62 22842 /
-PLOG/ 100 5.50E+20 -2.16 1917 /
-PLOG/ 1.00E+03 7.70E+14 -0.31 435 /
-PLOG/ 1.00E+03 3.57E+11 0.65 -610 /
-
-!!A1C3H5-1+H=W8+H2
-A1C3H5-1+H=A1C3H4+H2 5.20E+07 1.846 3.64E+03 !! RATES FROM KISLOV ET AL., JPCA, 116 (2012), 4176-4191 !! KUKKADAPU1@LLNL.GOV8.04E+06 2.11E+00 3.38E+03 !!
-A1C3H5-1+O=A1C3H4+OH 6.600E+05 2.430 1.210E+03
-A1C3H5-1+OH=A1C3H4+H2O 2.020E+06 2.200 -437.2 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-A1C3H5-1+HO2=A1C3H4+H2O2 4.820E+03 2.550 1.053E+04
-A1C3H5-1+O2=A1C3H4+HO2 2.200E+12 0.000 3.722E+04
-A1C3H5-1+CH3=A1C3H4+CH4 1.61E+02 3.12E+00 5.81E+03 !! KUKKADAPU1@LLNL.GOV ! !! 3.690E+00 3.310 4.002E+03
-A1C3H5-1+A-C3H5=A1C3H4+C3H6 1.70E+01 3.41 1.32E+04 !! KUN WANG RATES !! !! KUKKADAPU1@LLNL.GOV !!2.210E+00 3.500 5.675E+03
-A1C3H5-1+A1-=A1C3H4+A1 2.800E+12 0.00 11220.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-1+A1CH2=A1C3H4+A1CH3 2.800E+12 0.00 11220.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-1+A1CH2CH2=A1C3H4+A1C2H5 2.800E+12 0.00 11220.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-A1C3H5-1+HO2=>A1CH2CH2+HCO+OH 2.500E+12 1.00 25000.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-1+HO2=>A1CH2+CO+CH3+OH 2.500E+12 1.00 25000.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-A1C3H5-1+O=A1C2H3+CH2O 7.020E+07 1.57 -1628.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-1+O=A1CHO+C2H4 4.689E+07 1.57 -1628.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-1+OH=>A1CH2CH2+CH2O 1.000E+12 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-1+OH=>A1CH2+HCO+CH3 1.000E+12 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-C6H5-C5H4+O=>A1-+C5H4O 5.750E+14 -0.280 6180.0
-C6H5-C5H4+HO2=>C5H4O+OH+A1- 2.930E+015 -0.684 3615.3 !!
-C6H5-C5H4+O2=>C5H4O+O+A1- 4.367E+03 2.399 50549.7 !! FROM ROBINSON CNF 158 (2011) 666-686
-!!
-!! 1-phenylpropene
-!!
-
-A1C3H5-2=A1CHCH+CH3 3.000E+17 0.00 99000.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-2=A1-+S-C3H5 8.000E+15 0.00 163800.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H4+H=A1C3H5-2 1.0E+14 0.0 0.0 !! FROM A-C3H5+H=C3H6
-PLOG/ 0.01 1.00E+64 -15.02 23890 /!!
-PLOG/ 0.01 9.25E+39 -8.59 6466 /!!
-PLOG/ 0.1 7.00E+60 -13.84 24846 /!!
-PLOG/ 0.1 1.69E+34 -6.64 5193 /!!
-PLOG/ 1 5.00E+57 -12.7 25947 /!!
-PLOG/ 1 4.53E+29 -5.1 4172 /!!
-PLOG/ 10 8.40E+52 -11.13 25910 /!!
-PLOG/ 10 2.39E+25 -3.68 3143 /!!
-PLOG/ 100 3.45E+44 -8.62 22842 /!!
-PLOG/ 100 5.50E+20 -2.16 1917 /!!
-PLOG/ 1.00E+03 7.70E+14 -0.31 435 /!!
-PLOG/ 1.00E+03 3.57E+11 0.65 -610 /!!
-
-A1C3H5-2+H=A1C3H4+H2 1.92E+06 2.309 4674 !HHC, JPC 2009 !! 1.730E+05 2.500 2.492E+03
-A1C3H5-2+O=A1C3H4+OH 4.410E+05 2.420 3.150E+03
-A1C3H5-2+OH=A1C3H4+H2O 3.120E+06 2.000 -1.298E+03
-
-A1C3H5-2+HO2=A1C3H4+H2O2 2.700E+04 2.500 1.234E+04
-A1C3H5-2+O2=A1C3H4+HO2 3.300E+12 0.000 3.990E+04
-A1C3H5-2+CH3=A1C3H4+CH4 54.4 3.27 7.15E+03 !! KUN WANG RATES !! !!2.210E+00 3.500 5.675E+03
-A1C3H5-2+A-C3H5=A1C3H4+C3H6 12.60 3.62 1.60E+04 !! KUN WANG RATES !! !!2.210E+00 3.500 5.675E+03
-
-A1C3H5-2+A1-=A1C3H4+A1 2.800E+12 0.00 11220.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-2+A1CH2=A1C3H4+A1CH3 2.800E+12 0.00 11220.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-2+A1CH2CH2=A1C3H4+A1C2H5 2.800E+12 0.00 11220.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-A1C3H5-2+O=A1CHO+C2H4 7.000E+07 1.57 -628.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-2+O=A1C2H3+CH2O 4.700E+07 1.57 -628.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-2+OH=>A1CHO+C2H5 1.000E+12 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H5-2+OH=>A1CH2+CH3CHO 1.000E+12 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-A1C3H4+HO2=COA1C3H4-1+OH 1.900E+12 0.0 -1200.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H4+HO2=AOA1C3H4-2+OH 1.900E+12 0.0 -1200.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H4+CH3O2=COA1C3H4-1+CH3O 1.900E+12 0.0 -1200.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H4+CH3O2=AOA1C3H4-2+CH3O 1.900E+12 0.0 -1200.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H4+C2H5O2=COA1C3H4-1+C2H5O 1.900E+12 0.0 -1200.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1C3H4+C2H5O2=AOA1C3H4-2+C2H5O 1.900E+12 0.0 -1200.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-A1C3H4+O2=A1CHO+CH2CHO 1.060E+10 0.34 12838.0 ! BOZELLI IDEM A-C3H5
-COA1C3H4-1=A1CHO+C2H3 7.940E+14 0.00 19000.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-AOA1C3H4-2=CH2O+A1CHCH 7.940E+14 0.00 19000.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-A1-+CC3H4=>A1C3H4 2.40E+04 2.57E+00 3.29E+02 !! LUMPED PATHWAY FROM VEERCKEN ET AL.
-
-A1CH2CCH+H=A1CHCCH+H2 8.59E+07 1.850 3340.00 !! C5H6+H=C5H5+H2, MODIFIED BY GOUTHAM, KUKKADAPU1@LLNL.GOV
-A1CH2CCH+O2=A1CHCCH+HO2 2.00E+13 0.000 41320.00 !!
-A1CH2CCH+OH=A1CHCCH+H2O 1.54E+06 2.200 -437.20 !! ANALOGIES WITH C3H6 A AND S
-A1CH2CCH+CH3=A1CHCCH+CH4 1.18E+03 2.900 5060.00 !! C5H5+CH3=C5H5+CH4, MODIFIED BY GOUTHAM, KUKKADAPU1@LLNL.GOV
-A1CH2CCH+HO2=A1CHCCH+H2O2 3.91E-01 3.968 11701.50 !! UT, P. ET AL., CST 71, 111(1990).
-A1CH2CCH+CH3O2=A1CHCCH+CH3O2H 7.161E-02 4.170 9632.80 !! DAGAUT, P. ET AL., CST 71, 111(1990).
-A1CH2CCH+A-C3H5=A1CHCCH+C3H6 7.900E+10 0.000 12400.00 !! USED RATE FROM C4H8X1+A-C3H5
-A1CH2CCH+O=A1CHCCH+OH 3.00E+11 0.700 5880.00 !!
-
-A1CCCH3+O2=A1CCCH2+HO2 3.000E+013 0.000 46630.0 !! KUKKADAPU1@LLNL.GOV CHANGES THIS RATE, EA+4 KCAL. DH=42.6KCAL.!! SOURCE UNKNOWN
-A1CCCH3+O=A1CCCH2+OH 5.24E+11 7.00E-01 5.88E+03 !! C3H6+O=A-C3H5+OH,7.650E+008 1.500 8600.0 !! GLAUDE,P.A. ET AL,PROC. COMBUST. INST
-A1CCCH3+H=A1CCCH2+H2 7.144E+004 2.825 4821.0 !! A*2, MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429 9438 !! ANALOGIES WITH C3H6 A AND S
-A1CCCH3+OH=A1CCCH2+H2O 4.940E+006 2.027 1059.6 !! ANALOGIES WITH C3H6 A AND
-A1CCCH3+HO2=A1CCCH2+H2O2 7.70E-002 4.403 13547.2 !! KUKKADAPU1@LLN.GOV, FROM C3H6+HO2=A-C3H5+H2O2 9.550E-002 4.170 9632.8 !! DAGAUT, P. ET AL., CST 71, 111(1990).
-A1CCCH3+CH3=A1CCCH2+CH4 6.58E+01 3.24 7761 ! EST (RESON.) KLR !! MODIFIED BY KUKKADAPU1@LLNL.GOV, TOOK RATE FROM KUN WANG'S MECHANISM, 1.800E+012 0.000 7700.0 !! LASKIN ET AL. IJCK 32 589-614 2000
-A1CCCH3+CH3O2=A1CCCH2+CH3O2H 9.550E-002 4.170 9632.8 !! DAGAUT, P. ET AL., CST 71, 111(1990).
-A1CCCH3+C2H=C2H2+A1CCCH2 2.65E+05 2.000 0 !! SWW ESTIMATE, KUKKADAPU1@LLNL.GOV 1.000E+013 0.000 0.0 !! LASKIN ET AL. IJCK 32 589-614 2000
-A1CCCH3+C2H3=A1CCCH2+C2H4 1.000E+012 0.000 7700.0 !! DAGAUT, P. ET AL., CST 71, 111(1990).
-A1CCCH3+A-C3H5=A1CCCH2+C3H6 3.16E+02 3.224 17402.0 !! BY CBS-QB3, KUN 01-20-2014 !! DAGAUT, P. ET AL., CST 71, 111(1990).
-A1CCCH3+O=A1-+CH3CCO 2.958E+09 1.280 2472.00 !! C2H2+O=HCCO+H
-A1CCCH3+OH=A1CHO+C2H3 1.5780e+03 2.560 -844.50 !! C2H2+OH=CH2CO+H
- PLOG / 1.000000e-02 1.578000e+03 2.560000e+00 -8.445000e+02 /
- PLOG / 2.500000e-02 1.518000e+04 2.280000e+00 -2.921000e+02 /
- PLOG / 1.000000e-01 3.017000e+05 1.920000e+00 5.981000e+02 /
- PLOG / 1.000000e+00 7.528000e+06 1.550000e+00 2.106000e+03 /
- PLOG / 1.000000e+01 5.101000e+06 1.650000e+00 3.400000e+03 /
- PLOG / 1.000000e+02 1.457000e+04 2.450000e+00 4.477000e+03 /
-
-A1CHCCH2+H=A1CHCCH+H2 3.32E+03 3.095 5522.0 !! MILLER ET AL. J. PHYS. CHEM. A 2008, 112, 9429 9438, MODIFIED BY GOUTHAM, KUKKADAPU1@LLNL.GOV
-A1CHCCH2+O2=A1CHCCH+HO2 2.000E+013 0.000 45320.0 !! KUKKADAPU1@LLNL.GOV CHANGED THIS RATE, EA+4 KCAL. DH=42.6KCAL, KUKKADAPU1@LLNL.GOV, ANALOGY WITH CURRAN 2006 ALKYL DECOMP
-A1CHCCH2+CH3=A1CHCCH+CH4 2.2E+01 3.240 7761.00 !! A/2 OF NUIG RATE YANJIN
-A1CHCCH2+HO2=A1CHCCH+H2O2 3.85E-002 4.403 13547.2 !! P-C3H4+HO2 FROM C3H6+HO2=A-C3H5+H2O2
-A1CHCCH2+CH3O2=A1CHCCH+CH3O2H 3.581E-002 4.170 9632.8 !! DAGAUT, P. ET AL., CST 71, 111(1990).
-A1CHCCH2+A-C3H5=A1CHCCH+C3H6 4.20E+02 3.224 17402.0 !! KUKKADAPU1@LLNL.GOV, RATE MODIFIED KUN WANG RATES
-A1CHCCH2+O=A1CHCCH+OH 2.62E+11 0.700 5880
-A1CHCCH2+OH=A1CHCCH+H2O 8.87E+04 2.39 -1133.90 !! C5H6+OH=C5H5+H2O
-A1CH2CCH+O=A1CH2+HCCO +6.0200e+08 +1.2600e+00 +1.6300e+03 !! P-C3H4+O=CH3+HCCO
-PLOG / +1.0000e-01 +1.2000e+10 +8.8700e-01 +2.2300e+03 /
-PLOG / +1.0000e+00 +1.2000e+10 +9.0100e-01 +2.1700e+03 /
-PLOG / +1.0000e+01 +9.5400e+09 +9.3600e-01 +2.1500e+03 /
-PLOG / +3.0000e+01 +6.0200e+08 +1.2600e+00 +1.6300e+03 /
-A1CH2CCH+O=A1CHO+C2H2 +1.5100e+12 +1.3500e-01 +2.5000e+03 !! P-C3H4+O=C2H4+CO
-PLOG / +1.0000e-01 +2.0900e+14 -5.4300e-01 +2.1700e+03 /
-PLOG / +1.0000e+00 +2.9500e+14 -5.8700e-01 +2.2200e+03 /
-PLOG / +1.0000e+01 +9.5400e+13 -4.2700e-01 +2.3700e+03 /
-PLOG / +3.0000e+01 +1.5100e+12 +1.3500e-01 +2.5000e+03 /
-A1CH2CCH+OH=A1CHO+C2H3 +1.60000e+23 -2.80000e+00 +2.08200e+04 !! P-C3H4+OH=CH2CO+CH3
-PLOG / +9.86900e-04 +2.66000e+19 -2.65000e+00 +3.16800e+03 /
-PLOG / +9.86900e-04 +5.97000e+05 +1.79000e+00 +3.03000e+01 /
-PLOG / +9.86900e-03 +2.65000e+23 -3.76000e+00 +6.00100e+03 /
-PLOG / +9.86900e-03 +1.77000e+06 +1.67000e+00 +6.51600e+02 /
-PLOG / +9.86900e-02 +1.07000e+26 -4.36000e+00 +9.18600e+03 /
-PLOG / +9.86900e-02 +8.17000e+06 +1.51000e+00 +1.90000e+03 /
-PLOG / +1.31300e-01 +1.25000e+26 -4.35000e+00 +9.55200e+03 /
-PLOG / +1.31300e-01 +8.40000e+06 +1.50000e+00 +2.05500e+03 /
-PLOG / +9.86900e-01 +4.07000e+26 -4.29000e+00 +1.25600e+04 /
-PLOG / +9.86900e-01 +4.68000e+06 +1.60000e+00 +3.21600e+03 /
-PLOG / +9.86900e+00 +1.62000e+25 -3.63000e+00 +1.60000e+04 /
-PLOG / +9.86900e+00 +2.58000e+04 +2.24000e+00 +4.38100e+03 /
-PLOG / +9.86900e+01 +1.60000e+23 -2.80000e+00 +2.08200e+04 /
-PLOG / +9.86900e+01 +2.47000e+02 +2.59000e+00 +5.44700e+03 /
-
-
-A1-+P-C3H4=A1CHCCH3 9.16E+20 -2.40 9287.0 !! C6H5+P-C3H4=C9H9(W1)
-PLOG/3.947E-02 4.09E+95 -25.46 39640.0/
-PLOG/3.947E-02 1.27E+67 -17.61 20960.0/ ! fit btw. 500 and 1125 K with MAE of 0.4%, 0.7%
-PLOG/1.000E+00 6.57E+90 -23.21 45020.0/
-PLOG/1.000E+00 4.93E+53 -12.98 18690.0/ ! fit btw. 500 and 1375 K with MAE of 0.8%, 1.8%
-PLOG/1.000E+01 3.65E+80 -19.74 44800.0/
-PLOG/1.000E+01 1.58E+38 -8.00 14010.0/ ! fit btw. 500 and 1500 K with MAE of 1.9%, 3.3%
-PLOG/1.000E+02 9.13E+65 -15.15 41190.0/
-PLOG/1.000E+02 2.26E+26 -4.23 10160.0/ ! fit btw. 500 and 1650 K with MAE of 2.3%, 4.4%
-
-!!! A1-+P-C3H4=C9H9(W4) 3.52E+22 -3.01 12990.0
-!!! PLOG/3.947E-02 8.23E+63 -16.28 25100.0/
-!!! PLOG/1.000E+00 5.23E+79 -20.21 40400.0/
-!!! PLOG/1.000E+00 4.44E+48 -11.61 19460.0/ ! fit btw. 500 and 1125 K with MAE of 0.7%, 1.5%
-!!! PLOG/1.000E+01 1.94E+74 -18.20 41990.0/
-!!! PLOG/1.000E+01 1.33E+44 -10.04 18770.0/ ! fit btw. 500 and 1375 K with MAE of 1.3%, 2.1%
-!!! PLOG/1.000E+02 3.07E+64 -14.99 41120.0/
-!!! PLOG/1.000E+02 4.44E+28 -5.09 13940.0/ ! fit btw. 500 and 1500 K with MAE of 1.6%, 2.7%
-
-A1-+P-C3H4=ISOC9H9 7.60E+39 -7.69 35790.0
-PLOG/3.947E-02 1.35E+102 -26.57 53820.0/
-PLOG/3.947E-02 4.99E+77 -20.07 33890.0/ ! fit btw. 500 and 1650 K with MAE of 2.5%, 5.7%
-PLOG/1.000E+00 1.38E+84 -20.83 51510.0/
-PLOG/1.000E+00 2.99E+57 -13.86 29610.0/ ! fit btw. 500 and 1800 K with MAE of 2.7%, 9.5%
-PLOG/1.000E+01 1.44E+73 -17.32 51880.0/
-PLOG/1.000E+01 3.40E+44 -9.84 28100.0/ ! fit btw. 500 and 2000 K with MAE of 4.6%, 12.8%
-!!PLOG/1.000E+02 -1.49E+69 -16.47 47680.0/
-!!PLOG/1.000E+02 5.47E+49 -10.56 39160.0/ ! fit btw. 500 and 2500 K with MAE of 16.4%, 45.6%
-PLOG/1.000E+02 7.60E+39 -7.69 35790.0/ ! avoid negative A, fit btw. 500 and 2500 K with MAE of 45.6%, 122.1%
-
-!!! C6H5+P-C3H4=C9H9(W9) 1.68E+09 0.96 20360.0
-!!! PLOG/3.947E-02 -1.34E+85 -21.99 45790.0/
-!!! PLOG/3.947E-02 8.45E+74 -18.88 41140.0/ ! fit btw. 800 and 1650 K with MAE of 0.2%, 0.6%
-!!! PLOG/1.000E+00 -4.88E+76 -18.54 55070.0/
-!!! PLOG/1.000E+00 6.19E+66 -15.64 48780.0/ ! fit btw. 800 and 2000 K with MAE of 0.8%, 1.3%
-!!! PLOG/1.000E+01 1.84E+45 -11.65 19250.0/
-!!! PLOG/1.000E+01 4.07E+50 -10.78 45690.0/ ! fit btw. 500 and 2500 K with MAE of 1.8%, 4.7%
-!!! PLOG/1.000E+02 1.26E+03 -6.66 -42200.0/
-!!! PLOG/1.000E+02 6.10E+28 -4.51 34390.0/ ! fit btw. 500 and 2500 K with MAE of 25.0%, 101.0%
-
-A1-+P-C3H4=C9H8+H 1.24E+10 0.75 37370.0
-PLOG/3.947E-02 7.20E+78 -19.50 52250.0/
-PLOG/3.947E-02 3.29E+33 -6.30 26200.0/ ! fit btw. 500 and 2500 K with MAE of 2.1%, 4.3%
-PLOG/1.000E+00 5.65E+41 -8.33 41100.0/
-PLOG/1.000E+00 9.54E+114 -33.58 52640.0/ ! fit btw. 500 and 2500 K with MAE of 2.8%, 11.3%
-PLOG/1.000E+01 1.70E+44 -8.84 52450.0/
-PLOG/1.000E+01 1.96E+48 -11.92 39280.0/ ! fit btw. 500 and 2500 K with MAE of 2.0%, 4.3%
-PLOG/1.000E+02 3.54E-04 4.01 25520.0/
-PLOG/1.000E+02 1.24E+41 -7.86 61110.0/ ! fit btw. 500 and 2500 K with MAE of 7.4%, 14.9%
-
-A1-+P-C3H4=>A1CCCH3+H 2.28E+20 -1.67 25400.0 !! C6H5+propyne=1-phenylpropyne+H
-!! PLOG/3.947E-02 5.53E+37 -7.15 22960.0/
-!! PLOG/3.947E-02 6.16E+34 -5.72 36950.0/ ! fit btw. 500 and 2500 K with MAE of 1.4%, 6.1%
-!! PLOG/1.000E+00 4.07E+71 -16.72 48560.0/
-!! PLOG/1.000E+00 1.20E+21 -2.12 18960.0/ ! fit btw. 500 and 2500 K with MAE of 1.8%, 4.3%
-!! !!PLOG/1.000E+01 3.11E+41 -7.71 35890.0/
-!! !!PLOG/1.000E+01 1.61E+127 -36.20 53610.0/ ! fit btw. 500 and 2500 K with MAE of 5.7%, 13.4%
-!! PLOG/1.000E+01 1.36E+30 -4.55 27450.0/ ! fit btw. 500 and 2500 K with MAE of 23.4%, 65.1%
-!! PLOG/1.000E+02 3.57E+43 -8.09 43440.0/
-!! PLOG/1.000E+02 1.66E+35 -7.10 25120.0/ ! fit btw. 500 and 2500 K with MAE of 6.3%, 12.5%
-PLOG/3.947E-02 1.106E+38 -7.15 22960.0/ !! A*2
-PLOG/3.947E-02 1.232E+35 -5.72 36950.0/ ! fit btw. 500 and 2500 K with MAE of 1.4%, 6.1% !! A*2
-PLOG/1.000E+00 8.140E+71 -16.72 48560.0/ !! A*2
-PLOG/1.000E+00 2.400E+21 -2.12 18960.0/ ! fit btw. 500 and 2500 K with MAE of 1.8%, 4.3% !! A*2
-PLOG/1.000E+01 6.220E+41 -7.71 35890.0/ !! A*2
-PLOG/1.000E+01 3.220E+127 -36.20 53610.0/ ! fit btw. 500 and 2500 K with MAE of 5.7%, 13.4% !! A*2
-PLOG/1.000E+01 2.720E+30 -4.55 27450.0/ ! fit btw. 500 and 2500 K with MAE of 23.4%, 65.1% !! A*2
-PLOG/1.000E+02 7.140E+43 -8.09 43440.0/ !! A*2
-PLOG/1.000E+02 3.320E+35 -7.10 25120.0/ ! fit btw. 500 and 2500 K with MAE of 6.3%, 12.5% !! A*2
-
-A1-+P-C3H4=>A1CHCCH2+H 1.57E+18 -1.05 25370.0 !!
-!! PLOG/3.947E-02 1.81E+35 -6.47 22610.0/
-!! PLOG/3.947E-02 2.84E+29 -4.25 33130.0/ ! fit btw. 500 and 2500 K with MAE of 1.3%, 5.4%
-!! PLOG/1.000E+00 3.10E+72 -17.03 50020.0/
-!! PLOG/1.000E+00 1.23E+19 -1.54 19050.0/ ! fit btw. 500 and 2500 K with MAE of 1.7%, 4.7%
-!! !!PLOG/1.000E+01 9.83E+37 -6.72 34910.0/
-!! !!PLOG/1.000E+01 1.39E+142 -41.04 59060.0/ ! fit btw. 500 and 2500 K with MAE of 6.0%, 13.8%
-!! PLOG/1.000E+01 1.36E+30 -4.55 27450.0/ ! fit btw. 500 and 2500 K with MAE of 23.4%, 65.1%
-!! PLOG/1.000E+02 1.53E+41 -7.42 43220.0/
-!! PLOG/1.000E+02 6.05E+32 -6.41 24950.0/ ! fit btw. 500 and 2500 K with MAE of 5.8%, 9.9%
-PLOG / 3.95E-02 3.62E+35 -6.470 22610 / !! A*2
-PLOG / 3.95E-02 5.68E+29 -4.250 33130 / !! A*2
-PLOG / 1.00E+00 6.20E+72 -17.030 50020 / !! A*2
-PLOG / 1.00E+00 2.46E+19 -1.540 19050 / !! A*2
-PLOG / 1.00E+01 1.97E+38 -6.720 34910 / !! A*2
-PLOG / 1.00E+01 2.78E+142 -41.040 59060 / !! A*2
-PLOG / 1.00E+02 3.06E+41 -7.420 43220 / !! A*2
-PLOG / 1.00E+02 1.21E+33 -6.410 24950 / !! A*2
-
-A1-+P-C3H4=>A1C2H+CH3 4.79E+22 -2.31 27330.0 !! C6H5+propyne=phenylacetylene+CH3(P5)
-PLOG/3.947E-02 2.50E+44 -9.20 25970.0/
-PLOG/3.947E-02 1.65E+24 -2.85 25950.0/ ! fit btw. 500 and 2500 K with MAE of 1.3%, 4.3%
-PLOG/1.000E+00 3.29E+37 -6.83 28280.0/
-PLOG/1.000E+00 1.72E+92 -20.53 118800.0/ ! fit btw. 500 and 2500 K with MAE of 6.5%, 22.2%
-PLOG/1.000E+01 4.24E+35 -6.07 32100.0/
-PLOG/1.000E+01 1.53E+167 -49.31 65090.0/ ! fit btw. 500 and 2500 K with MAE of 8.2%, 17.8%
-PLOG/1.000E+02 2.82E+51 -10.35 48980.0/
-PLOG/1.000E+02 1.39E+09 1.30 18040.0/ ! fit btw. 500 and 2500 K with MAE of 2.2%, 4.5%
-
-A1-+C4H4=>A1C2H+C2H3 4.79E+22 -2.31 27330.0 !! A1-+P-C3H4=>A1C2H+CH3
-PLOG/3.947E-02 2.50E+44 -9.20 25970.0/
-PLOG/3.947E-02 1.65E+24 -2.85 25950.0/ ! fit btw. 500 and 2500 K with MAE of 1.3%, 4.3%
-PLOG/1.000E+00 3.29E+37 -6.83 28280.0/
-PLOG/1.000E+00 1.72E+92 -20.53 118800.0/ ! fit btw. 500 and 2500 K with MAE of 6.5%, 22.2%
-PLOG/1.000E+01 4.24E+35 -6.07 32100.0/
-PLOG/1.000E+01 1.53E+167 -49.31 65090.0/ ! fit btw. 500 and 2500 K with MAE of 8.2%, 17.8%
-PLOG/1.000E+02 2.82E+51 -10.35 48980.0/
-PLOG/1.000E+02 1.39E+09 1.30 18040.0/ ! fit btw. 500 and 2500 K with MAE of 2.2%, 4.5%
-
-A1-+A-C3H4=ISOC9H9 1.73E+16 -0.89 8967.0
-PLOG/3.947E-02 5.13E+101 -26.00 56380.0/
-PLOG/3.947E-02 2.43E+51 -12.10 19710.0/ ! fit btw. 500 and 1650 K with MAE of 3.3%, 6.7%
-PLOG/1.000E+00 4.38E+16 -1.407 6211 /
-PLOG/1.000E+00 7.42E+58 -13.229 35230 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=13% @500K
-!! PLOG/1.000E+00 9.78E-02 4.32 1317.0/
-!! PLOG/1.000E+00 -3.23E+25 -2.83 28270.0/ ! fit btw. 500 and 1800 K with MAE of 0.9%, 1.6%
-PLOG/1.000E+00 14.9E+13 -0.301 5168 /
-PLOG/1.000E+00 4.62E+47 -9.809 31273 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=7%, MEAN=7%, MAX=30% @2000K
-!! PLOG/1.000E+01 1.72E-03 4.83 493.2/
-!! PLOG/1.000E+01 -1.45E+14 0.38 21230.0/ ! fit btw. 500 and 2000 K with MAE of 2.0%, 3.6%
-PLOG/1.000E+02 2.57E+63 -13.79 51520.0/
-PLOG/1.000E+02 1.23E+20 -2.21 9425.0/ ! fit btw. 500 and 2500 K with MAE of 6.6%, 12.4%
-
-A1-+A-C3H4=A1CH2CCH2 1.67E+20 -2.51 8846.0
-PLOG/3.947E-02 2.68E+55 -14.53 15760.0/ ! second was A=0.0
-PLOG/1.000E+00 6.47E+53 -13.11 20520.0/
-PLOG/1.000E+00 2.37E+38 -10.62 1329.0/ ! fit btw. 500 and 1125 K with MAE of 1.0%, 2.7%
-PLOG/1.000E+01 1.81E+91 -23.60 47000.0/
-PLOG/1.000E+01 8.36E+24 -4.19 9106.0/ ! fit btw. 500 and 1375 K with MAE of 0.7%, 1.5%
-PLOG/1.000E+02 3.07E+46 -9.95 27540.0/
-PLOG/1.000E+02 2.78E+27 -4.99 9962.0/ ! fit btw. 500 and 1650 K with MAE of 1.0%, 1.9%
-
-A1-+A-C3H4=C9H8+H 1.80E+30 -4.80 37860.0
-PLOG/3.947E-02 4.03E+45 -9.49 31080.0/
-PLOG/3.947E-02 2.67E+69 -18.16 27450.0/ ! fit btw. 500 and 2500 K with MAE of 5.2%, 10.2%
-PLOG/1.000E+00 4.21E+68 -15.58 60540.0/
-PLOG/1.000E+00 5.43E+32 -6.02 22160.0/ ! fit btw. 500 and 2500 K with MAE of 2.8%, 5.9%
-PLOG/1.000E+01 1.73E+38 -7.25 33380.0/
-!!PLOG/1.000E+01 4.79E-27 5.62 -34580.0/ ! activation energy is bad, fit btw. 500 and 2500 K with MAE of 4.2%, 11.2%
-!!PLOG/1.000E+01 7.27E+35 -6.59 31680.0/ ! avoid negative activation energy, fit btw. 500 and 2500 K with MAE of 7.9%, 24.4%
-PLOG/1.000E+02 1.56E+47 -9.51 50470.0/
-PLOG/1.000E+02 1.32E+70 -18.57 43280.0/ ! fit btw. 500 and 2500 K with MAE of 9.2%, 44.9%
-
-A1-+A-C3H4=A1CHCCH2+H 5.06E+09 1.07 21360.0
-PLOG/3.947E-02 6.27E+34 -6.13 30290.0/
-PLOG/3.947E-02 4.51E+100 -28.23 41500.0/ ! fit btw. 500 and 2500 K with MAE of 5.9%, 13.0%
-PLOG/1.000E+00 3.70E+68 -15.37 63390.0/
-PLOG/1.000E+00 7.26E+13 -0.32 17310.0/ ! fit btw. 500 and 2500 K with MAE of 2.3%, 8.2%
-PLOG/1.000E+01 3.81E+25 -3.40 29960.0/
-PLOG/1.000E+01 1.66E+15 -1.16 17440.0/ ! fit btw. 500 and 2500 K with MAE of 4.2%, 10.5%
-PLOG/1.000E+02 2.17E+29 -4.36 36830.0/
-PLOG/1.000E+02 1.00E+06 1.60 15580.0/ ! fit btw. 500 and 2500 K with MAE of 2.1%, 5.0%
-
-A1-+A-C3H4=>A1CH2CCH+H 1.49E+12 0.66 23170.0 !! C6H5+allene=3-phenylpropyne+H(P4)
-PLOG/3.947E-02 6.12E+36 -6.40 32330.0/
-PLOG/3.947E-02 1.02E+91 -24.80 39400.0/ ! fit btw. 500 and 2500 K with MAE of 5.3%, 11.2%
-PLOG/1.000E+00 3.14E+70 -15.63 65030.0/
-PLOG/1.000E+00 1.12E+16 -0.66 18920.0/ ! fit btw. 500 and 2500 K with MAE of 2.3%, 8.2%
-PLOG/1.000E+01 1.30E+29 -4.11 32700.0/
-PLOG/1.000E+01 3.48E+16 -1.15 19210.0/ ! fit btw. 500 and 2500 K with MAE of 4.5%, 9.4%
-PLOG/1.000E+02 7.88E+31 -4.80 38710.0/
-PLOG/1.000E+02 3.64E+08 1.16 17410.0/ ! fit btw. 500 and 2500 K with MAE of 2.1%, 4.6%
-
-A1-+A-C3H4=A1C2H+CH3 2.29E+17 -0.54 40540.0
-!!PLOG/3.947E-02 1.02E+45 -8.88 36360.0/
-!!PLOG/3.947E-02 4.98E+182 -53.81 72770.0/ ! fit btw. 500 and 2500 K with MAE of 7.5%, 17.6%
-PLOG/3.947E-02 3.51E+38 -7.08 31620.0/ ! fit btw. 500 and 2500 K with MAE of 16.1%, 42.6%
-PLOG/1.000E+00 2.22E+69 -15.43 63210.0/
-PLOG/1.000E+00 3.02E+25 -3.37 29510.0/ ! fit btw. 500 and 2500 K with MAE of 3.2%, 8.8%
-PLOG/1.000E+01 2.56E+57 -11.84 62600.0/
-PLOG/1.000E+01 1.49E+26 -3.62 34650.0/ ! fit btw. 500 and 2500 K with MAE of 6.9%, 16.8%
-!! PLOG/1.000E+02 -3.97E+47 -9.63 52720.0/
-!! PLOG/1.000E+02 1.57E+26 -3.12 43380.0/ ! fit btw. 500 and 2500 K with MAE of 17.5%, 53.1%
-PLOG/1.000E+02 2.29E+17 -0.54 40540.0/ ! avoid negative A, fit btw. 500 and 2500 K with MAE of 46.5%, 126.6%
-
-A1-+A-C3H4=A1+C3H3 1.700E+02 3.20E+00 4.34E+03 !! A/2,VEREECKEN ET AL._PCCP, 5 (2003), 2807-2817
-
-!! include only pathway to indene+H because it's
-!! ~80% Mebel et al. [Faraday Discuss., 2016,195, 637-670]
-!!! A1CH2+C2H2=C9H9(W18) 4.40E+27 -4.54 25630.0
-!!! PLOG/3.947E-02 1.35E+44 -11.67 17270.0/
-!!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! fit btw. 500 and 800 K with MAE of 4.5%, 7.7%
-!!! PLOG/1.000E+00 2.01E+44 -10.50 23370.0/
-!!! PLOG/1.000E+00 0.00E+00 0.00 0.0/ ! fit btw. 500 and 1000 K with MAE of 16.9%, 37.3%
-!!! PLOG/1.000E+01 1.22E+58 -14.06 34460.0/
-!!! PLOG/1.000E+01 5.06E+38 -16.57 -23690.0/ ! fit btw. 500 and 1125 K with MAE of 4.1%, 10.5%
-!!! PLOG/1.000E+02 1.29E+55 -12.74 38780.0/
-!!! PLOG/1.000E+02 1.12E-104 34.28 -35320.0/ ! fit btw. 500 and 1375 K with MAE of 7.2%, 16.0%
-
-
-!!! A1CH2+C2H2=C9H9(W20) 9.51E+23 -3.50 18170.0
-!!! PLOG/3.947E-02 2.31E+08 0.00 7226.0/
-!!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! fit btw. 500 and 700 K with MAE of 14.8%, 24.0%
-!!! PLOG/1.000E+00 1.13E+45 -10.73 22220.0/
-!!! PLOG/1.000E+00 0.00E+00 0.00 0.0/ ! fit btw. 500 and 800 K with MAE of 0.3%, 0.5%
-!!! PLOG/1.000E+01 5.46E+34 -7.04 20920.0/
-!!! PLOG/1.000E+01 0.00E+00 0.00 0.0/ ! fit btw. 500 and 1000 K with MAE of 2.5%, 4.3%
-!!! PLOG/1.000E+02 3.04E+54 -12.32 37160.0/
-!!! PLOG/1.000E+02 1.93E+32 -6.31 19770.0/ ! fit btw. 500 and 1250 K with MAE of 0.4%, 0.8%
-
-!!! A1CH2+C2H2=C9H9(W21) 1.90E+18 -1.52 22800.0
-!!! PLOG/3.947E-02 1.68E+08 0.00 6765.0/
-!!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! fit btw. 500 and 600 K with MAE of 0.0%, 0.0%
-!!! PLOG/1.000E+00 1.63E+26 -4.53 18620.0/
-!!! PLOG/1.000E+00 0.00E+00 0.00 0.0/ ! fit btw. 500 and 900 K with MAE of 8.3%, 18.2%
-!!! PLOG/1.000E+01 6.23E+35 -7.01 26770.0/
-!!! PLOG/1.000E+01 1.01E+32 4.16 183900.0/ ! fit btw. 500 and 1125 K with MAE of 3.3%, 7.3%
-!!! PLOG/1.000E+02 1.96E+26 -3.84 27640.0/
-!!! PLOG/1.000E+02 1.03E+14 -1.22 15320.0/ ! fit btw. 500 and 1500 K with MAE of 9.7%, 34.4%
-
-!!! A1CH2+C2H2=C9H9(W22) 4.98E+30 -5.38 33490.0
-!!! PLOG/3.947E-02 2.64E+96 -26.92 41750.0/
-!!! PLOG/3.947E-02 1.17E+82 -23.99 27470.0/ ! fit btw. 500 and 1125 K with MAE of 1.0%, 2.4%
-!!! PLOG/1.000E+00 8.97E+150 -41.33 86580.0/
-!!! PLOG/1.000E+00 1.99E+86 -22.94 44280.0/ ! fit btw. 500 and 1250 K with MAE of 5.0%, 11.7%
-!!! PLOG/1.000E+01 2.78E+84 -21.18 58100.0/
-!!! PLOG/1.000E+01 4.34E+63 -15.71 40630.0/ ! fit btw. 500 and 1500 K with MAE of 13.2%, 37.3%
-!!! PLOG/1.000E+02 3.41E+29 -3.82 66230.0/
-!!! PLOG/1.000E+02 9.37E+33 -6.39 34700.0/ ! fit btw. 500 and 1800 K with MAE of 55.9%, 346.7%
-
-!! A1CH2+C2H2=C9H9(W45) 6.10E+36 -6.94 41450.0
-!! PLOG/3.947E-02 1.15E+71 -19.13 33830.0/
-!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! fit btw. 500 and 1000 K with MAE of 1.8%, 3.9%
-!! PLOG/1.000E+00 1.59E+90 -23.34 56760.0/
-!! PLOG/1.000E+00 3.96E+65 -16.61 38420.0/ ! fit btw. 500 and 1250 K with MAE of 1.6%, 3.6%
-!! PLOG/1.000E+01 4.98E+22 -2.68 29870.0/
-!! PLOG/1.000E+01 -2.49E+36 -6.38 43630.0/ ! fit btw. 500 and 1800 K with MAE of 5.4%, 18.3%
-!! PLOG/1.000E+02 1.16E+53 -11.44 54900.0/
-!! PLOG/1.000E+02 1.42E+38 -7.78 39080.0/ ! fit btw. 500 and 2500 K with MAE of 20.1%, 76.9%
-
-A1CH2+C2H2=C9H8+H 7.25E+37 -7.04 38470.0 !! used Mao et al. rates
-PLOG/3.947E-02 1.54E+31 -5.60 22640.0/
-PLOG/3.947E-02 1.40E+08 0.91 10080.0/ ! fit btw. 500 and 2500 K with MAE of 0.6%, 1.6%
-PLOG/1.000E+00 2.24E+36 -6.98 27250.0/
-PLOG/1.000E+00 1.08E+55 -11.29 72720.0/ ! fit btw. 500 and 2500 K with MAE of 1.0%, 3.7%
-!!PLOG/1.000E+01 6.32E+194 -47.77 254800.0/
-!!PLOG/1.000E+01 1.85E+42 -8.50 34890.0/ ! fit btw. 500 and 2500 K with MAE of 4.9%, 14.6%
-PLOG/1.000E+01 1.99E+39 -7.62 33430.0/ ! fit btw. 500 and 2500 K with MAE of 8.8%, 19.4%
-!!PLOG/1.000E+02 5.70E+44 -8.96 43510.0/
-!!PLOG/1.000E+02 7.19E+175 -52.00 76360.0/ ! fit btw. 500 and 2500 K with MAE of 5.6%, 15.5%
-PLOG/1.000E+02 7.25E+37 -7.04 38470.0/ ! fit btw. 500 and 2500 K with MAE of 16.2%, 45.9%
-
-A1CH2+C2H2=>A1CH2CCH+H 2.67E+21 -2.02 38860.0 !! benzyl+C2H2=3-phenylpropyne+H(P4)
-PLOG/3.947E-02 3.69E+42 -8.50 46080.0/
-PLOG/3.947E-02 1.18E+12 0.44 27940.0/ ! fit btw. 500 and 2500 K with MAE of 1.1%, 1.9%
-PLOG/1.000E+00 6.19E+42 -8.50 46840.0/
-PLOG/1.000E+00 1.98E+12 0.41 29280.0/ ! fit btw. 500 and 2500 K with MAE of 0.2%, 0.6%
-PLOG/1.000E+01 3.01E+37 -6.78 46170.0/
-PLOG/1.000E+01 5.19E+10 0.87 29940.0/ ! fit btw. 500 and 2500 K with MAE of 0.8%, 2.0%
-!!PLOG/1.000E+02 2.34E+26 -3.40 42490.0/
-!!PLOG/1.000E+02 1.91E+161 -47.33 79190.0/ ! fit btw. 500 and 2500 K with MAE of 2.2%, 5.5%
-PLOG/1.000E+02 2.67E+21 -2.02 38860.0/ ! fit btw. 500 and 2500 K with MAE of 10.6%, 27.6%
-
-A1CCCH3+H=A1CHCCH3 1.65E+22 -2.57 9984.0 !! 1-PHENYLPROPYNE+H=C9H9 (W1)
-PLOG/3.947E-02 3.75E+92 -24.10 40150.0/
-PLOG/3.947E-02 6.39E+61 -15.62 20010.0/ ! fit btw. 500 and 1125 K with MAE of 0.7%, 1.3%
-PLOG/1.000E+00 3.03E+90 -22.77 46360.0/
-PLOG/1.000E+00 7.44E+50 -11.80 18420.0/ ! fit btw. 500 and 1375 K with MAE of 1.1%, 2.1%
-PLOG/1.000E+01 4.27E+74 -17.77 41800.0/
-PLOG/1.000E+01 4.79E+42 -9.17 15950.0/ ! fit btw. 500 and 1500 K with MAE of 2.1%, 3.2%
-PLOG/1.000E+02 1.32E+66 -15.00 41520.0/
-PLOG/1.000E+02 6.17E+27 -4.44 11100.0/ ! fit btw. 500 and 1650 K with MAE of 2.2%, 4.1%
-
-!!! A1CCCH3+H=C9H9(W5) 1.59E+29 -4.61 11070.0
-!!! PLOG/3.947E-02 6.37E+97 -25.88 38050.0/
-!!! PLOG/3.947E-02 2.26E+70 -18.51 19450.0/ ! fit btw. 500 and 1125 K with MAE of 0.7%, 1.5%
-!!! PLOG/1.000E+00 2.19E+96 -24.69 44600.0/
-!!! PLOG/1.000E+00 6.91E+59 -14.62 19230.0/ ! fit btw. 500 and 1250 K with MAE of 0.5%, 0.9%
-!!! PLOG/1.000E+01 7.91E+84 -20.88 43420.0/
-!!! PLOG/1.000E+01 6.53E+43 -9.46 14390.0/ ! fit btw. 500 and 1375 K with MAE of 1.3%, 2.3%
-!!! PLOG/1.000E+02 1.58E+69 -15.95 38960.0/
-!!! PLOG/1.000E+02 6.87E+37 -7.52 12680.0/ ! fit btw. 500 and 1650 K with MAE of 2.4%, 4.3%
-
-A1CCCH3+H=>A1-+P-C3H4 1.58E+27 -3.18 34730.0 !! 1-phenylpropyne+H=C6H5+propyne(R1)
-!! PLOG/3.947E-02 7.30E+44 -8.75 32420.0/
-!! PLOG/3.947E-02 8.23E+40 -7.03 45570.0/ ! fit btw. 500 and 2500 K with MAE of 1.5%, 6.1%
-!! PLOG/1.000E+00 1.66E+79 -18.46 58270.0/
-!! PLOG/1.000E+00 9.05E+27 -3.64 28320.0/ ! fit btw. 500 and 2500 K with MAE of 1.7%, 4.0%
-!! !!PLOG/1.000E+01 1.36E+48 -9.17 45060.0/
-!! !!PLOG/1.000E+01 2.69E+138 -39.11 64390.0/ ! fit btw. 500 and 2500 K with MAE of 5.9%, 13.8%
-!! PLOG/1.000E+01 9.46E+36 -6.06 36780.0/ ! fit btw. 500 and 2500 K with MAE of 23.2%, 64.5%
-!! PLOG/1.000E+02 1.85E+50 -9.57 52670.0/
-!! PLOG/1.000E+02 1.05E+42 -8.60 34460.0/ ! fit btw. 500 and 2500 K with MAE of 6.1%, 12.2%
-PLOG/3.947E-02 1.460E+45 -8.75 32420.0/ !! A*2
-PLOG/3.947E-02 1.646E+41 -7.03 45570.0/ ! fit btw. 500 and 2500 K with MAE of 1.5%, 6.1% !! A*2
-PLOG/1.000E+00 3.320E+79 -18.46 58270.0/ !! A*2
-PLOG/1.000E+00 1.810E+28 -3.64 28320.0/ ! fit btw. 500 and 2500 K with MAE of 1.7%, 4.0% !! A*2
-PLOG/1.000E+01 2.720E+48 -9.17 45060.0/ !! A*2
-PLOG/1.000E+01 5.380E+138 -39.11 64390.0/ ! fit btw. 500 and 2500 K with MAE of 5.9%, 13.8% !! A*2
-PLOG/1.000E+01 1.892E+37 -6.06 36780.0/ ! fit btw. 500 and 2500 K with MAE of 23.2%, 64.5% !! A*2
-PLOG/1.000E+02 3.700E+50 -9.57 52670.0/ !! A*2
-PLOG/1.000E+02 2.100E+42 -8.60 34460.0/ ! fit btw. 500 and 2500 K with MAE of 6.1%, 12.2% !! A*2
-
-A1CCCH3+H=>A1CHCCH2+H 2.71E+21 -1.75 29260.0 !! 1-phenylpropyne+H=phenylallene+H(P3)
-PLOG/3.947E-02 9.94E+44 -9.01 30090.0/
-PLOG/3.947E-02 6.00E+29 -4.11 35990.0/ ! fit btw. 500 and 2500 K with MAE of 2.6%, 9.6%
-PLOG/1.000E+00 2.47E+74 -17.26 53280.0/
-PLOG/1.000E+00 1.52E+20 -1.63 21930.0/ ! fit btw. 500 and 2500 K with MAE of 0.9%, 2.2%
-!!PLOG/1.000E+01 8.80E+42 -7.89 39970.0/
-!!PLOG/1.000E+01 1.36E+181 -52.95 75590.0/ ! fit btw. 500 and 2500 K with MAE of 8.0%, 19.7%
-PLOG/1.000E+01 1.72E+32 -4.91 32060.0/ ! fit btw. 500 and 2500 K with MAE of 23.9%, 66.3%
-PLOG/1.000E+02 1.67E+44 -8.06 46950.0/
-PLOG/1.000E+02 4.27E+35 -6.97 28750.0/ ! fit btw. 500 and 2500 K with MAE of 5.9%, 12.0%
-
-A1CCCH3+H=>A1C2H+CH3 2.58E+28 -3.55 27980.0 !! 1-phenylpropyne+H=phenylacetylene+CH3(P5)
-PLOG/3.947E-02 2.22E+62 -14.16 32590.0/
-PLOG/3.947E-02 3.83E+20 -1.64 14340.0/ ! fit btw. 500 and 2500 K with MAE of 1.1%, 1.8%
-PLOG/1.000E+00 3.95E+42 -7.88 28610.0/
-PLOG/1.000E+00 3.89E+88 -19.28 108800.0/ ! fit btw. 500 and 2500 K with MAE of 6.3%, 22.8%
-PLOG/1.000E+01 2.67E+41 -7.32 32780.0/
-PLOG/1.000E+01 1.42E+171 -50.11 64410.0/ ! fit btw. 500 and 2500 K with MAE of 8.9%, 19.8%
-PLOG/1.000E+01 2.02E+40 -7.11 30740.0/ ! avoid T^-50.11, fit btw. 500 and 2500 K with MAE of 18.4%, 52.9%
-PLOG/1.000E+02 8.00E+59 -12.37 51330.0/
-
-A1CHCCH2+H=A1CHCCH3 1.93E+22 -2.54 8197.0 !! 1-PHENYLALLENE+H=C9H9 (W1)
-PLOG/3.947E-02 4.70E+94 -24.74 38820.0/
-PLOG/3.947E-02 3.68E+63 -16.16 18520.0/ ! fit btw. 500 and 1125 K with MAE of 0.7%, 1.4%
-PLOG/1.000E+00 6.19E+92 -23.44 45390.0/
-PLOG/1.000E+00 1.73E+52 -12.20 16950.0/ ! fit btw. 500 and 1375 K with MAE of 1.1%, 2.3%
-PLOG/1.000E+01 1.64E+82 -19.93 44570.0/
-PLOG/1.000E+01 3.35E+38 -7.81 12730.0/ ! fit btw. 500 and 1500 K with MAE of 2.2%, 3.7%
-PLOG/1.000E+02 1.08E+68 -15.50 40820.0/
-PLOG/1.000E+02 7.51E+27 -4.43 9239.0/ ! fit btw. 500 and 1650 K with MAE of 2.4%, 4.4%
-
-A1CHCCH2+H=ISOC9H9 1.53E+34 -5.83 27070.0 !! PHENYLALLENE+H=C9H9
-PLOG/3.947E-02 2.70E+103 -26.45 54870.0/
-PLOG/3.947E-02 1.41E+72 -18.02 30540.0/ ! fit btw. 500 and 1650 K with MAE of 3.0%, 5.8%
-PLOG/1.000E+00 1.56E+85 -20.68 51620.0/
-PLOG/1.000E+00 1.51E+55 -12.70 27360.0/ ! fit btw. 500 and 1800 K with MAE of 4.0%, 7.3%
-PLOG/1.000E+01 1.79E+77 -18.07 53070.0/
-PLOG/1.000E+01 7.85E+41 -8.68 24040.0/ ! fit btw. 500 and 2000 K with MAE of 5.8%, 11.9%
-PLOG / 1.00E+02 2.03E+50 -10.310 39328 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=8%, MEAN=105%, MAX=3802% @500K
-!!PLOG/1.000E+02 -2.32E+64 -14.79 40020.0/
-!!PLOG/1.000E+02 2.65E+46 -9.36 31890.0/ ! fit btw. 500 and 2500 K with MAE of 17.9%, 57.7%
-
-!!! A1CHCCH2+H=C9H9(W9) 4.35E+13 0.12 5322.0
-!!! PLOG/3.947E-02 -1.15E+87 -21.70 40580.0/
-!!! PLOG/3.947E-02 1.80E+73 -17.56 33610.0/ ! fit btw. 800 and 1650 K with MAE of 0.5%, 1.1%
-!!! PLOG/1.000E+00 -3.90E+66 -15.11 36320.0/
-!!! PLOG/1.000E+00 1.37E+53 -11.18 28240.0/ ! fit btw. 800 and 2000 K with MAE of 1.8%, 3.6%
-!!! PLOG/1.000E+01 1.95E+14 -0.25 4502.0/
-!!! PLOG/1.000E+01 1.95E+14 -0.25 4502.0/ ! fit btw. 500 and 2500 K with MAE of 26.3%, 65.8%
-!!! PLOG/1.000E+02 7.18E+32 -5.71 13530.0/
-!!! PLOG/1.000E+02 7.85E+38 -6.58 34280.0/ ! fit btw. 500 and 2500 K with MAE of 10.6%, 45.1%
-
-A1CHCCH2+H=A1CH2CCH2 1.33E+25 -3.54 11370.0
-PLOG/3.947E-02 5.79E+72 -19.23 23700.0/
-PLOG/1.000E+00 1.49E+80 -20.37 35670.0/
-PLOG/1.000E+00 7.42E+53 -13.12 17940.0/ ! fit btw. 500 and 1125 K with MAE of 0.1%, 0.4%
-PLOG/1.000E+01 2.14E+72 -17.44 37820.0/
-PLOG/1.000E+01 2.86E+42 -9.27 15520.0/ ! fit btw. 500 and 1375 K with MAE of 0.7%, 1.3%
-PLOG/1.000E+02 5.68E+63 -14.50 38610.0/
-PLOG/1.000E+02 2.79E+30 -5.39 12020.0/ ! fit btw. 500 and 1650 K with MAE of 1.9%, 3.6%
-
-A1CHCCH2+H=>A1-+P-C3H4 1.38E+27 -3.10 32660.0 !! phenylallene+H=C6H5+propyne(R1)
-!! PLOG/3.947E-02 3.18E+45 -8.91 30480.0/
-!! PLOG/3.947E-02 5.25E+35 -5.58 37420.0/ ! fit btw. 500 and 2500 K with MAE of 1.3%, 5.5%
-!! PLOG/1.000E+00 6.33E+82 -19.49 57860.0/
-!! PLOG/1.000E+00 9.33E+27 -3.57 26350.0/ ! fit btw. 500 and 2500 K with MAE of 1.4%, 3.8%
-!! !!PLOG/1.000E+01 1.95E+46 -8.59 41710.0/
-!! !!PLOG/1.000E+01 4.58E+184 -53.69 77710.0/ ! fit btw. 500 and 2500 K with MAE of 6.3%, 14.6%
-!! PLOG/1.000E+01 2.55E+36 -5.84 34410.0/ ! fit btw. 500 and 2500 K with MAE of 21.5%, 60.4%
-!! PLOG/1.000E+02 6.94E+49 -9.39 50300.0/
-!! PLOG/1.000E+02 1.05E+41 -8.22 32090.0/ ! fit btw. 500 and 2500 K with MAE of 5.4%, 9.3%
-PLOG/3.947E-02 6.360E+45 -8.91 30480.0/ !! A*2
-PLOG/3.947E-02 1.050E+36 -5.58 37420.0/ ! fit btw. 500 and 2500 K with MAE of 1.3%, 5.5% !! A*2
-PLOG/1.000E+00 1.266E+83 -19.49 57860.0/ !! A*2
-PLOG/1.000E+00 1.866E+28 -3.57 26350.0/ ! fit btw. 500 and 2500 K with MAE of 1.4%, 3.8% !! A*2
-PLOG/1.000E+01 3.900E+46 -8.59 41710.0/ !! A*2
-PLOG/1.000E+01 9.160E+184 -53.69 77710.0/ ! fit btw. 500 and 2500 K with MAE of 6.3%, 14.6% !! A*2
-PLOG/1.000E+01 5.100E+36 -5.84 34410.0/ ! fit btw. 500 and 2500 K with MAE of 21.5%, 60.4% !! A*2
-PLOG/1.000E+02 1.388E+50 -9.39 50300.0/ !! A*2
-PLOG/1.000E+02 2.100E+41 -8.22 32090.0/ ! fit btw. 500 and 2500 K with MAE of 5.4%, 9.3% !! A*2
-
-A1CHCCH2+H=C9H8+H 2.56E+09 1.49 22490.0
-PLOG/3.947E-02 1.07E+57 -11.91 42680.0/
-PLOG/3.947E-02 2.67E+20 -1.93 13200.0/ ! fit btw. 500 and 2500 K with MAE of 0.9%, 2.3%
-PLOG/1.000E+00 1.06E+76 -16.67 74870.0/
-PLOG/1.000E+00 2.16E+24 -2.89 20290.0/ ! fit btw. 500 and 2500 K with MAE of 3.9%, 11.7%
-PLOG/1.000E+01 3.67E+24 -2.77 26750.0/
-PLOG/1.000E+01 7.19E+72 -21.59 20380.0/ ! fit btw. 500 and 2500 K with MAE of 6.5%, 14.6%
-PLOG/1.000E+02 6.43E+30 -4.46 38740.0/
-PLOG/1.000E+02 1.26E+36 -7.83 25310.0/ ! fit btw. 500 and 2500 K with MAE of 7.3%, 23.4%
-
-A1CHCCH2+H=>A1CCCH3+H 3.43E+23 -2.28 27220.0 !! phenylallene+H=1-phenylpropyne+H(P2)
-PLOG/3.947E-02 5.24E+47 -9.73 28340.0/
-PLOG/3.947E-02 2.42E+30 -4.24 32290.0/ ! fit btw. 500 and 2500 K with MAE of 2.6%, 9.4%
-PLOG/1.000E+00 1.41E+74 -17.12 49750.0/
-PLOG/1.000E+00 1.70E+21 -1.87 19340.0/ ! fit btw. 500 and 2500 K with MAE of 1.1%, 2.5%
-!!PLOG/1.000E+01 4.99E+44 -8.33 37680.0/
-!!PLOG/1.000E+01 4.65E+181 -53.01 72970.0/ ! fit btw. 500 and 2500 K with MAE of 8.2%, 20.2%
-PLOG/1.000E+01 2.17E+34 -5.44 30030.0/ ! fit btw. 500 and 2500 K with MAE of 23.4%, 64.7%
-PLOG/1.000E+02 1.33E+46 -8.54 44770.0/
-PLOG/1.000E+02 2.00E+37 -7.36 26640.0/ ! fit btw. 500 and 2500 K with MAE of 5.7%, 11.6%
-
-A1CHCCH2+H=>A1CH2CCH+H 2.30E+24 -2.46 30970.0 !! phenylallene+H=3-phenylpropyne+H(P4)
- !! Raymond Langer: didn't use duplicate because
- !! T^-50.42 is BS
-PLOG/3.947E-02 8.10E+21 -2.04 20950.0/ ! fit btw. 500 and 2500 K with MAE of 7.6%, 16.8%
-PLOG/1.000E+00 1.50E+27 -3.46 26220.0/ ! fit btw. 500 and 2500 K with MAE of 4.2%, 10.9%
-PLOG/1.000E+01 9.64E+29 -4.16 30770.0/ ! fit btw. 500 and 2500 K with MAE of 13.3%, 37.1%
-PLOG/1.000E+02 2.30E+24 -2.46 30970.0/ ! fit btw. 500 and 2500 K with MAE of 30.9%, 70.6%
-
-A1CHCCH2+H=>A1C2H+CH3 2.08E+41 -7.31 44540.0 !! phenylallene+H=phenylacetylene+CH3(P5)
-PLOG/3.947E-02 9.51E+60 -13.74 34820.0/
-PLOG/3.947E-02 7.03E+28 -4.11 27090.0/ ! fit btw. 500 and 2500 K with MAE of 1.9%, 6.0%
-PLOG/1.000E+00 5.32E+62 -13.87 43370.0/
-PLOG/1.000E+00 4.85E+110 -25.41 135800.0/ ! fit btw. 500 and 2500 K with MAE of 8.1%, 28.5%
-!!PLOG/1.000E+01 5.74E+59 -12.69 49620.0/
-!!PLOG/1.000E+01 4.05E+148 -43.12 63700.0/ ! fit btw. 500 and 2500 K with MAE of 15.0%, 33.8%
-PLOG/1.000E+01 1.45E+53 -10.84 44840.0/ ! fit btw. 500 and 2500 K with MAE of 25.1%, 60.2%
-!!PLOG/1.000E+02 -3.26E+78 -18.59 59270.0/
-!!PLOG/1.000E+02 4.44E+47 -9.18 46030.0/ ! fit btw. 500 and 2500 K with MAE of 16.3%, 39.8%
-PLOG/1.000E+02 2.08E+41 -7.31 44540.0/ ! avoid negative A, fit btw. 500 and 2500 K with MAE of 48.5%, 135.6%
-
-A1CH2CCH+H=ISOC9H9 1.73E+36 -6.21 24770.0
-PLOG/3.947E-02 6.89E+110 -28.33 58570.0/
-PLOG/3.947E-02 2.87E+64 -15.52 24120.0/ ! fit btw. 500 and 1650 K with MAE of 2.6%, 5.6%
-PLOG/1.000E+00 2.13E+45 -9.480 20719.0/
-PLOG/1.000E+00 3.27E+85 -20.715 48549.0/ ! REFIT adopted from Kukkadappu, 500-1800K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=13% @1790K
-PLOG/1.000E+01 2.66E+76 -17.67 48690.0/
-PLOG/1.000E+01 8.97E+43 -9.08 21710.0/ ! fit btw. 500 and 2000 K with MAE of 5.4%, 12.6%
-PLOG/1.000E+02 7.02E+59 -12.75 43270.0/
-PLOG/1.000E+02 2.30E+52 -12.04 24920.0/ ! fit btw. 500 and 2500 K with MAE of 11.6%, 47.8%
-
-A1CH2CCH+H=A1CH2CCH2 2.52E+28 -4.26 10400.0
-PLOG/3.947E-02 1.63E+76 -20.14 22130.0/
-PLOG/1.000E+00 3.47E+73 -18.25 28320.0/
-PLOG/1.000E+00 2.50E+51 -12.45 12660.0/ ! fit btw. 500 and 1125 K with MAE of 0.8%, 1.4%
-PLOG/1.000E+01 8.36E+74 -17.98 36160.0/
-PLOG/1.000E+01 2.71E+46 -10.22 14700.0/ ! fit btw. 500 and 1375 K with MAE of 0.6%, 1.1%
-PLOG/1.000E+02 1.39E+66 -14.96 36990.0/
-PLOG/1.000E+02 3.80E+33 -6.06 10970.0/ ! fit btw. 500 and 1650 K with MAE of 1.8%, 3.4%
-
-!!! A1CH2CCH+H=C9H9(W20) 6.70E+35 -6.83 14290.0
-!!! PLOG/3.947E-02 1.57E+10 0.00 3317.0/
-!!! PLOG/1.000E+00 1.57E+43 -10.00 12890.0/
-!!! PLOG/1.000E+00 0.00E+00 0.00 0.0/ ! fit btw. 500 and 800 K with MAE of 0.5%, 0.9%
-!!! PLOG/1.000E+01 7.50E+42 -9.35 14990.0/
-!!! PLOG/1.000E+01 0.00E+00 0.00 0.0/ ! fit btw. 500 and 1000 K with MAE of 2.0%, 3.1%
-!!! PLOG/1.000E+02 7.51E+67 -16.12 33850.0/
-!!! PLOG/1.000E+02 9.58E+43 -9.63 15580.0/ ! fit btw. 500 and 1250 K with MAE of 0.6%, 1.2%
-
-!!! A1CH2CCH+H=C9H9(W21) 1.66E+20 -1.75 14120.0
-!!! PLOG/3.947E-02 4.23E+09 0.00 1241.0/
-!!! PLOG/1.000E+00 2.27E+17 -1.60 5714.0/
-!!! PLOG/1.000E+01 1.97E+29 -4.74 14310.0/
-!!! PLOG/1.000E+01 1.47E+30 3.48 151900.0/ ! fit btw. 500 and 1125 K with MAE of 0.9%, 2.2%
-!!! PLOG/1.000E+02 6.85E+44 -8.78 30640.0/
-!!! PLOG/1.000E+02 5.15E+26 -4.05 14690.0/ ! fit btw. 500 and 1500 K with MAE of 4.9%, 18.5%
-
-A1CH2CCH+H=>A1-+A-C3H4 7.48E+18 -0.94 26090.0 !! 3-phenylpropyne+H=C6H5+allene(R2)
-PLOG/3.947E-02 9.44E+42 -7.86 34850.0/
-PLOG/3.947E-02 2.47E+102 -27.88 43930.0/ ! fit btw. 500 and 2500 K with MAE of 5.4%, 11.6%
-PLOG/1.000E+00 2.98E+76 -17.04 67400.0/
-PLOG/1.000E+00 7.02E+22 -2.29 21910.0/ ! fit btw. 500 and 2500 K with MAE of 2.2%, 7.6%
-PLOG/1.000E+01 1.64E+35 -5.55 35130.0/
-PLOG/1.000E+01 3.36E+22 -2.54 21860.0/ ! fit btw. 500 and 2500 K with MAE of 4.3%, 9.1%
-PLOG/1.000E+02 2.50E+36 -5.80 39780.0/
-PLOG/1.000E+02 4.59E+26 -4.07 24050.0/ ! fit btw. 500 and 2500 K with MAE of 2.3%, 3.9%
-
-A1CH2CCH+H=>A1CH2+C2H2 1.53E+25 -2.83 21500.0 !! 3-phenylpropyne+H=benzyl+C2H2(R3)
-PLOG/3.947E-02 1.74E+16 -0.48 10800.0/
-PLOG/3.947E-02 2.23E+50 -10.48 31240.0/ ! fit btw. 500 and 2500 K with MAE of 1.1%, 1.7%
-PLOG/1.000E+00 5.58E+177 -42.43 235700.0/
-PLOG/1.000E+00 1.05E+24 -2.66 16230.0/ ! fit btw. 500 and 2500 K with MAE of 3.2%, 10.0%
-PLOG/1.000E+01 6.80E+16 -3.03 -15.8/
-PLOG/1.000E+01 3.13E+26 -3.28 19720.0/ ! fit btw. 500 and 2500 K with MAE of 3.8%, 9.2%
-!!PLOG/1.000E+02 1.57E+30 -4.22 25180.0/
-!!PLOG/1.000E+02 3.23E+165 -48.28 61960.0/ ! fit btw. 500 and 2500 K with MAE of 2.3%, 5.7%
-PLOG/1.000E+02 1.53E+25 -2.83 21500.0/ ! fit btw. 500 and 2500 K with MAE of 10.8%, 28.1%
-
-A1CH2CCH+H=C9H8+H 2.10E+32 -5.17 24530.0
-!!PLOG/3.947E-02 1.82E+145 -37.72 94340.0/
-!!PLOG/3.947E-02 6.59E+26 -3.89 11180.0/ ! fit btw. 500 and 2500 K with MAE of 0.8%, 2.9%
-PLOG/3.947E-02 5.61E+27 -4.15 11750.0/ ! fit btw. 500 and 2500 K with MAE of 3.2%, 5.9%
-PLOG/1.000E+00 1.48E+44 -8.85 23450.0/
-PLOG/1.000E+00 9.89E+17 -1.40 8221.0/ ! fit btw. 500 and 2500 K with MAE of 0.8%, 2.0%
-PLOG/1.000E+01 2.82E+74 -17.37 49100.0/
-PLOG/1.000E+01 8.25E+30 -4.91 18530.0/ ! fit btw. 500 and 2500 K with MAE of 2.3%, 5.0%
-!!PLOG/1.000E+02 2.78E+36 -6.32 27530.0/
-!!PLOG/1.000E+02 1.14E+144 -42.15 52000.0/ ! fit btw. 500 and 2500 K with MAE of 5.2%, 20.7%
-PLOG/1.000E+02 2.10E+32 -5.17 24530.0/ ! fit btw. 500 and 2500 K with MAE of 12.2%, 27.4%
-
-A1CH2CCH+H=>A1CHCCH2+H 4.81E+22 -2.09 25710.0 !! 3-phenylpropyne+H=phenylallene+H(P3)
-PLOG/3.947E-02 1.69E+20 -1.66 15690.0/ ! fit btw. 500 and 2500 K with MAE of 7.8%, 17.2%
-PLOG/1.000E+00 3.13E+25 -3.08 20970.0/ ! fit btw. 500 and 2500 K with MAE of 4.1%, 11.0%
-PLOG/1.000E+01 2.01E+28 -3.79 25520.0/ ! fit btw. 500 and 2500 K with MAE of 13.5%, 37.7%
-PLOG/1.000E+02 4.81E+22 -2.09 25710.0/ ! fit btw. 500 and 2500 K with MAE of 31.2%, 71.3%
-
-A1CH2CCH+H=>A1C2H+CH3 1.62E+42 -7.41 56600.0 !! 3-phenylpropyne+H=phenylacetylene+CH3(P5)
-!!PLOG/3.947E-02 4.13E+67 -15.22 45740.0/
-!!PLOG/3.947E-02 1.65E+191 -55.53 77640.0/ ! fit btw. 500 and 2500 K with MAE of 6.4%, 15.7%
-PLOG/3.947E-02 1.01E+58 -12.54 38610.0/ ! avoid T^-55.53, fit btw. 500 and 2500 K with MAE of 20.2%, 52.6%
-PLOG/1.000E+00 5.80E+84 -19.72 68460.0/
-PLOG/1.000E+00 2.03E+50 -10.37 40550.0/ ! fit btw. 500 and 2500 K with MAE of 3.8%, 8.3%
-PLOG/1.000E+01 2.73E+73 -16.32 68430.0/
-PLOG/1.000E+01 4.60E+48 -9.98 46080.0/ ! fit btw. 500 and 2500 K with MAE of 6.2%, 9.6%
-PLOG/1.000E+02 3.75E+30 -4.79 45110.0/
-PLOG/1.000E+02 1.27E+74 -16.26 81020.0/ ! fit btw. 500 and 2500 K with MAE of 7.1%, 16.4%
-
-!!! A1C2H+CH3=C9H9(W4) 2.28E+20 -1.97 17740.0
-!!! PLOG/3.947E-02 4.95E+63 -16.04 30050.0/
-!!! PLOG/1.000E+00 1.53E+74 -18.34 42020.0/
-!!! PLOG/1.000E+00 4.27E+46 -10.76 23590.0/ ! fit btw. 500 and 1125 K with MAE of 0.7%, 1.1%
-!!! PLOG/1.000E+01 8.68E+73 -17.73 47620.0/
-!!! PLOG/1.000E+01 2.80E+40 -8.52 23170.0/ ! fit btw. 500 and 1375 K with MAE of 0.8%, 1.7%
-!!! PLOG/1.000E+02 3.64E+60 -13.45 44920.0/
-!!! PLOG/1.000E+02 2.87E+26 -4.04 18790.0/ ! fit btw. 500 and 1500 K with MAE of 1.5%, 2.5%
-
-!!! A1C2H+CH3=C9H9(W5) 1.18E+23 -2.65 14850.0
-!!! PLOG/3.947E-02 1.19E+92 -23.96 42600.0/
-!!! PLOG/3.947E-02 1.95E+63 -16.16 23440.0/ ! fit btw. 500 and 1125 K with MAE of 0.7%, 1.5%
-!!! PLOG/1.000E+00 4.57E+89 -22.52 48450.0/
-!!! PLOG/1.000E+00 2.59E+52 -12.23 22660.0/ ! fit btw. 500 and 1250 K with MAE of 0.5%, 1.1%
-!!! PLOG/1.000E+01 1.38E+78 -18.72 47050.0/
-!!! PLOG/1.000E+01 1.37E+37 -7.31 18030.0/ ! fit btw. 500 and 1375 K with MAE of 1.3%, 2.3%
-!!! PLOG/1.000E+02 9.83E+66 -15.11 45520.0/
-!!! PLOG/1.000E+02 1.86E+28 -4.46 15370.0/ ! fit btw. 500 and 1650 K with MAE of 2.3%, 4.4%
-
-A1C2H+CH3=ISOC9H9 8.15E+39 -7.24 44240.0
-PLOG/3.947E-02 1.03E+97 -24.51 62050.0/
-PLOG/3.947E-02 6.22E+63 -15.45 36140.0/ ! fit btw. 500 and 1650 K with MAE of 2.7%, 5.6%
-PLOG /1.00E+00 4.74E+44 -9.174 34505 /
-PLOG /1.00E+00 2.48E+73 -17.255 55144 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=6% @1800K
-!! PLOG / 1.00E+00 8.88E+26 -3.560 28590 /
-!! PLOG / 1.00E+00 -2.03E+44 -8.240 46480 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 4.0%, 14.3%
-PLOG / 1.00E+01 1.17E+63 -14.050 52400 /
-!!! PLOG/1.000E+01 9.40E+32 -13.59 -15930.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 5.9%, 14.2%
-PLOG / 1.00E+02 2.14E+52 -10.702 53427 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=7%, MEAN=49%, MAX=1649% @500K
-!! PLOG / 1.00E+02 -5.06E+69 -16.210 56120 /
-!! PLOG / 1.00E+02 2.54E+48 -9.720 46870 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 16.7%, 46.6%
-
-A1C2H+CH3=>A1-+P-C3H4 4.77E+23 -2.16 42240.0 !! phenylacetylene+CH3=C6H5+propyne(R1)
-PLOG/3.947E-02 1.35E+46 -9.27 41180.0/
-PLOG/3.947E-02 1.80E+24 -2.44 39620.0/
-PLOG/1.000E+00 5.00E+38 -6.73 43270.0/
-PLOG/1.000E+00 1.21E+91 -19.81 130800.0/
-!!PLOG/1.000E+01 2.97E+36 -5.87 46890.0/
-!!PLOG/1.000E+01 1.80E+168 -49.20 79930.0/
-PLOG/1.000E+01 9.85E+30 -4.34 42890.0/ ! fit btw. 500 and 2500 K with MAE of 15.3%, 40.6%
-PLOG/1.000E+02 2.48E+52 -10.19 63850.0/
-PLOG/1.000E+02 2.07E+10 1.41 33060.0/
-
-A1C2H+C2H3=>A1-+C4H4 4.77E+23 -2.16 42240.0 !! A1C2H+CH3=A1-+P-C3H4
-PLOG/3.947E-02 1.35E+46 -9.27 41180.0/
-PLOG/3.947E-02 1.80E+24 -2.44 39620.0/
-PLOG/1.000E+00 5.00E+38 -6.73 43270.0/
-PLOG/1.000E+00 1.21E+91 -19.81 130800.0/
-!!PLOG/1.000E+01 2.97E+36 -5.87 46890.0/
-!!PLOG/1.000E+01 1.80E+168 -49.20 79930.0/
-PLOG/1.000E+01 9.85E+30 -4.34 42890.0/ ! fit btw. 500 and 2500 K with MAE of 15.3%, 40.6%
-PLOG/1.000E+02 2.48E+52 -10.19 63850.0/
-PLOG/1.000E+02 2.07E+10 1.41 33060.0/
-
-A1C2H+CH3=C9H8+H 3.46E+21 -2.03 53930.0
-!!PLOG/3.947E-02 5.45E+44 -8.94 43600.0/
-!!PLOG/3.947E-02 4.52E+190 -56.26 84840.0/ ! fit btw. 500 and 2500 K with MAE of 6.9%, 15.4%
-PLOG/3.947E-02 4.18E+40 -7.79 40570.0/ ! fit btw. 500 and 2500 K with MAE of 11.7%, 25.3%
-PLOG/1.000E+00 4.37E+40 -7.54 50240.0/
-PLOG/1.000E+00 8.28E+73 -19.50 51580.0/ ! fit btw. 500 and 2500 K with MAE of 3.2%, 11.2%
-PLOG/1.000E+01 1.34E+40 -7.25 58570.0/
-PLOG/1.000E+01 4.67E+57 -14.32 51840.0/ ! fit btw. 500 and 2500 K with MAE of 2.5%, 6.3%
-!!PLOG/1.000E+02 1.83E+153 -43.73 97260.0/
-!!PLOG/1.000E+02 1.43E+32 -4.97 62340.0/ ! fit btw. 600 and 2500 K with MAE of 6.6%, 22.3%
-PLOG/1.000E+02 3.46E+21 -2.03 53930.0/ ! fit btw. 600 and 2500 K with MAE of 18.7%, 41.8%
-
-A1C2H+CH3=>A1CCCH3+H 3.70E+22 -1.88 33550.0 !! phenylacetylene+CH3=1-phenylpropyne+H(P2)
-PLOG/3.947E-02 9.66E+14 -0.04 20050.0/
-PLOG/3.947E-02 1.01E+57 -12.65 38350.0/ ! fit btw. 500 and 2500 K with MAE of 1.0%, 1.7%
-PLOG/1.000E+00 5.48E+36 -6.21 34180.0/
-PLOG/1.000E+00 1.57E+82 -17.47 113300.0/ ! fit btw. 500 and 2500 K with MAE of 6.2%, 22.2%
-!!PLOG/1.000E+01 3.79E+35 -5.65 38360.0/
-!!PLOG/1.000E+01 4.67E+164 -48.22 69900.0/ ! fit btw. 500 and 2500 K with MAE of 8.7%, 19.4%
-PLOG/1.000E+01 9.68E+29 -4.09 34280.0/ ! fit btw. 500 and 2500 K with MAE of 16.6%, 43.3%
-PLOG/1.000E+02 8.46E+53 -10.66 56850.0/
-PLOG/1.000E+02 7.87E+07 2.08 23790.0/ ! fit btw. 500 and 2500 K with MAE of 2.5%, 5.3%
-!! PLOG/3.947E-02 1.932E+15 -0.04 20050.0/ !! A*2
-!! PLOG/3.947E-02 2.020E+57 -12.65 38350.0/ ! fit btw. 500 and 2500 K with MAE of 1.0%, 1.7% !! A*2
-!! PLOG/1.000E+00 1.096E+37 -6.21 34180.0/ !! A*2
-!! PLOG/1.000E+00 3.140E+82 -17.47 113300.0/ ! fit btw. 500 and 2500 K with MAE of 6.2%, 22.2% !! A*2
-!! PLOG/1.000E+01 7.580E+35 -5.65 38360.0/ !! A*2
-!! PLOG/1.000E+01 9.340E+164 -48.22 69900.0/ ! fit btw. 500 and 2500 K with MAE of 8.7%, 19.4% !! A*2
-!! PLOG/1.000E+01 1.936E+30 -4.09 34280.0/ ! fit btw. 500 and 2500 K with MAE of 16.6%, 43.3% !! A*2
-!! PLOG/1.000E+02 1.692E+54 -10.66 56850.0/ !! A*2
-!! PLOG/1.000E+02 1.574E+08 2.08 23790.0/ ! fit btw. 500 and 2500 K with MAE of 2.5%, 5.3% !! A*2
-
-A1C2H+CH3=>A1CHCCH2+H 2.36E+33 -5.10 52150.0 !! phenylacetylene+CH3=phenylallene+H(P3)
-PLOG/3.947E-02 2.99E+52 -11.38 42160.0/
-PLOG/3.947E-02 4.42E+22 -2.37 36430.0/ ! fit btw. 500 and 2500 K with MAE of 1.8%, 5.6%
-PLOG/1.000E+00 2.21E+54 -11.53 50770.0/
-PLOG/1.000E+00 5.07E+106 -24.26 148100.0/ ! fit btw. 500 and 2500 K with MAE of 8.1%, 28.1%
-!!PLOG/1.000E+01 1.40E+52 -10.57 57470.0/
-!!PLOG/1.000E+01 1.39E+159 -46.58 78560.0/ ! fit btw. 500 and 2500 K with MAE of 14.5%, 33.0%
-PLOG/1.000E+01 1.64E+45 -8.64 52450.0/ ! fit btw. 500 and 2500 K with MAE of 24.9%, 61.4%
-PLOG/1.000E+02 2.36E+33 -5.10 52150.0/ ! fit btw. 500 and 2500 K with MAE of 49.3%, 137.3%
-!! PLOG/1.000E+02 -3.89E+38 -6.95 49540.0/
-!! PLOG/1.000E+02 2.37E+27 -3.46 45270.0/ ! fit btw. 500 and 2500 K with MAE of 34.7%, 125.5%
-
-A1C2H+CH3=>A1CH2CCH+H 8.77E+35 -5.58 69460.0 !! phenylacetylene+CH3=3-phenylpropyne+H(P4)
-!!PLOG/3.947E-02 6.45E+61 -13.52 58970.0/
-!!PLOG/3.947E-02 9.50E+142 -40.45 76290.0/ ! fit btw. 500 and 2500 K with MAE of 6.1%, 15.5%
-PLOG/3.947E-02 5.50E+51 -10.72 51480.0/ ! avoid T^-40.45, fit btw. 500 and 2500 K with MAE of 20.4%, 53.1%
-PLOG/1.000E+00 3.86E+78 -17.91 81460.0/
-PLOG/1.000E+00 2.27E+44 -8.64 53520.0/ ! fit btw. 500 and 2500 K with MAE of 3.8%, 8.5%
-PLOG/1.000E+01 4.49E+67 -14.63 81700.0/
-PLOG/1.000E+01 3.60E+42 -8.20 59050.0/ ! fit btw. 500 and 2500 K with MAE of 6.4%, 10.6%
-PLOG/1.000E+02 2.66E+24 -3.00 58050.0/
-PLOG/1.000E+02 1.71E+68 -14.55 94200.0/ ! fit btw. 500 and 2500 K with MAE of 7.5%, 16.8%
-
-A1C3H4=ISOC9H9 3.92E-32 11.81 28300.0 !! 1-phenylallyl (W8+W9)=C9H9 (W6)
-!!PLOG/3.947E-02 -8.92E+112 -30.41 104300.0/
-!!PLOG/3.947E-02 1.09E+89 -23.19 93200.0/ ! fit btw. 800 and 1650 K with MAE of 1.2%, 2.4%
-PLOG/3.947E-02 7.51E+101 -29.211 81228 /
-PLOG/3.947E-02 8.83E+102 -26.953 107418 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=0%, MEAN=0%, MAX=1% @800K
-PLOG/1.000E+00 2.32E+113 -28.95 129800.0/
-PLOG/1.000E+00 1.55E+87 -22.18 102100.0/ ! fit btw. 800 and 1800 K with MAE of 1.7%, 4.7%
-!!PLOG/1.000E+01 3.05E-71 23.18 5177.0/
-!!PLOG/1.000E+01 2.41E-73 22.38 -8530.0/ ! fit btw. 500 and 2000 K with MAE of 288.9%, 1472.3%
-PLOG/1.000E+01 3.45E-73 23.53 89.3/ ! fit btw. 500 and 2000 K with MAE of 436.3%, 3732.9%
-PLOG/1.000E+02 3.92E-32 11.81 28300.0/ ! avoid negative activation energy, fit btw. 600 and 2500 K with MAE of 516.5%, 4783.1%
-!!PLOG/1.000E+02 1.72E-137 36.32 -78690.0/
-!!PLOG/1.000E+02 2.43E+31 -5.61 76640.0/ ! fit btw. 600 and 2500 K with MAE of 59.1%, 303.4%
-
-ISOC9H9+C2H2=>C6H5-C5H5+H 3.20E+46 -9.753 39306
-PLOG/ 1.00E-03 7.06E+28 -4.993 20341 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=3%, MEAN=3%, MAX=11% @2006K
-PLOG/ 1.00E-03 1.89E+18 -1.928 28392 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=3%, MEAN=2%, MAX=7% @2006K
-PLOG/ 1.00E-02 1.30E+26 -4.205 18932 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=4% @2006K
-PLOG/ 1.00E-02 1.36E+17 -1.625 27548 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=6% @2006K
-PLOG/ 1.00E-01 2.24E+28 -4.848 20149 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=11% @2006K
-PLOG/ 1.00E-01 4.50E+21 -2.888 30715 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=2% @550K
-PLOG/ 1.00E+00 6.16E+33 -6.38 24001 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=5%, MEAN=5%, MAX=21% @2006K
-PLOG/ 1.00E+00 1.51E+29 -4.954 37163 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=4% @2006K
-PLOG/ 1.00E+01 3.00E+40 -8.21 30402 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=5%, MEAN=5%, MAX=27% @2006K
-PLOG/ 1.00E+01 1.09E+37 -7.05 46158 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=4%, MEAN=4%, MAX=14% @550K
-PLOG/ 1.00E+02 2.52E+43 -8.654 57443 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=14%, MEAN=15%, MAX=60% @550K
-PLOG/ 1.00E+02 3.20E+46 -9.753 39306 / !!A*2, PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=3%, MEAN=3%, MAX=13% @2006K
-!
-C3H3+ISOC9H9=>P2XC12H10+H+H 4.64E+40 1.291 1.05E+04 !! RATE FROM MILLER ET AL., JPCA 114 (2010), 4881-4890
-PLOG/ 1.32E-02 1.14E+45 -9.66E+00 1.97E+04 /
-PLOG/ 3.95E-02 2.29E+43 -9.12E+00 2.05E+04 /
-PLOG/ 1.00E+00 1.89E+38 -7.53E+00 2.39E+04 /
-PLOG/ 1.00E+01 4.44E+23 -3.36E+00 1.82E+04 /
-!PLOG/ 1.00E+02 4.64E+40 1.291 1.05E+04 / !! REMOVED., HPL SEEMS WRONG..
-
-A1CH2CCH2+O2=A1CH2+CH2CO+O 7.02E+20 -2.670 6713 !! N-C4H3+O2=>C3H3+CO+O, 1atm
-DUPLICATE
-A1CH2CCH2+O2=A1CH2+CH2CO+O 1.29E+10 0.620 -248 !! N-C4H3+O2=>C3H3+CO+O, 1atm
-DUPLICATE
-A1CHCCH3+O2=>A1CHO+CO+CH3 7.02E+20 -2.670 6713 !! N-C4H3+O2=>C3H3+CO+O, 1atm
-DUPLICATE
-A1CHCCH3+O2=>A1CHO+CO+CH3 1.29E+10 0.620 -248 !! N-C4H3+O2=>C3H3+CO+O, 1atm
-DUPLICATE
-A1C3H4+O2=>A1+CH2CO+HCO 7.85E+16 -1.800 0 !! I-C4H3+O2=H2C4O+OH
-ISOC9H9+O2=>A1+CH2CO+HCO 7.85E+16 -1.800 0 !! I-C4H3+O2=H2C4O+OH
-
-
-A1-+C5H5=C6H5-C5H5 4.42E+49 -11.01 1.48E+04 !!!! SAME AS A1CH2+C6H5=A1CH2C6H5 FROM MATSUGI AND MIYOSHI..!! FROM MATSUGI AND MIYOSHI..
-C6H5-C5H5+H=C6H5-C5H4+H2 4.325E+07 1.847 2337.0 !! ANALOGY ROBINSON CNF 158 (2011) 666-686
-C6H5-C5H5+O=C6H5-C5H4+OH 1.750E+11 0.700 5884.0 !! AS C4H8X1+O=C4H71X3+OH FROM LI COMBUST FLAME 181 (2017) 198-213
-C6H5-C5H5+OH=C6H5-C5H4+H2O 1.020E+06 2.200 -1437.2 !! AS C4H8X1+OH=C4H71X3+H2O VASU JPCA 115 (2011) 2549-2556
-C6H5-C5H5+HO2=C6H5-C5H4+H2O2 1.950E-01 3.968 10701.5 !! AS C4H8X1+HO2=C4H71X3+H2O2 FROM ZADOR JPCA 115 (2011) 10218-10225
-C6H5-C5H5+HCO=C6H5-C5H4+CH2O 3.600E+06 1.900 16010.0 !! MEHL PROCI 33 (2011) 193-200 FROM ? ESTIMATE BY ZHONG JPCA 102 (1998) 3537-3555 ?
-C6H5-C5H5+CH3=C6H5-C5H4+CH4 0.60E+03 2.902 4058.0 !! KUN 2013 CBSQB3-MODIFIED ARRH
-C6H5-C5H5+CH3O2=C6H5-C5H4+CH3O2H 1.000E+12 0.000 14900.0 !! A/2 AS C5H6+HO2=C5H5+H2O2
-C6H5-C5H5+C2H3=C6H5-C5H4+C2H4 1.05E+03 2.77 -410.0
-C6H5-C5H5+A-C3H5=C6H5-C5H4+C3H6 4.47E+05 2 1260 !! FROM C5H6+X WITH A*0.5 FOR DEG, EA-1KCAL FOR WEAKER C-H BOND
-C6H5-C5H5+N-C4H3=C6H5-C5H4+C4H4 1.08E+05 2 -100 !! FROM C5H6+X WITH A*0.5 FOR DEG, EA-1KCAL FOR WEAKER C-H BOND
-C6H5-C5H5+C3H3=C6H5-C5H4+A-C3H4 2.77E+04 2 1091 !! FROM C5H6+X WITH A*0.5 FOR DEG, EA-1KCAL FOR WEAKER C-H BOND
-C6H5-C5H5+C3H3=C6H5-C5H4+P-C3H4 6.25E+04 2 1006 !! FROM C5H6+X WITH A*0.5 FOR DEG, EA-1KCAL FOR WEAKER C-H BOND
-C6H5-C5H5+N-C4H5=C6H5-C5H4+C4H6 4.15E+04 2 -100 !! FROM C5H6+X WITH A*0.5 FOR DEG, EA-1KCAL FOR WEAKER C-H BOND
-C6H5-C5H5+I-C4H5=C6H5-C5H4+C4H6 1.84E+04 2 3524 !! FROM C5H6+X WITH A*0.5 FOR DEG, EA-1KCAL FOR WEAKER C-H BOND
-!
-C6H5-C5H4+H=C6H5-C5H5 3.16E+13 0.281 -179.00 !! HARDING JPCA 111 (2007) 3789-3801
-
-C6H5-C5H4+CH3=>P2XC12H10+H2 2.458E+105 -27.028 47902.1 !! SHARMA JPCA 113 (2009) 8871-8882
-PLOG / 1.00E-02 8.665E+109 -29.182 41899.7 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+00 2.458E+105 -27.028 47902.1 / !900-2000K FIT TO TABLE 8 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+01 1.652E+94 -23.472 45092.8 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-PLOG / 1.00E+02 5.658E+69 -16.254 32127.4 / !900-2000K FIT TO TABLE 9 SHARMA JCPA 113 (2009) 8871-8882
-!
-A1CHCH+A1=>C14H12+H 9.550E+11 0 4.01E+03 !!
-A1CHCH+A1-=C14H12 2.00E+13 0.00 0.00 !! ESTIMATE
-C14H12+OH=>C14H11-AR+H2O 1.55E+04 2.683 733.3 !! SETA JPCA 110 (2006)5081-5090
-C14H11-AR=>A3XC14H10+H 2.71E+11 0.01 3660.0
-C14H12+O2=HO2+N4-1 +4.0000000E+013 +0.0000000E+000 +5.8200000E+004 !! SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418
-C14H12+H=N4-1+H2 +8.4200000E-003 +4.6200000E+000 +2.5830000E+003 !! SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418
-C14H12+OH=N4-1+H2O +2.0200000E+013 +0.0000000E+000 +5.9550000E+003 !! SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418
-!!C14H12+O=A1CHO+A1CH2 +7.9500000E+003 +1.6600000E+000 +6.5740000E+002 !! SAKAI ET AL PROCEEDINGS OF THE COMBUSTION INSTITUTE 32 (2009) 411-418
-C14H12+O=N4-1+OH +4.2000000E+011 +0.0000000E+000 -1.9400000E+003
-C14H12+HO2=N4-1+H2O2 +2.7000000E+011 +0.0000000E+000 +1.1640000E+004 !! WKM ESTIMATED
-C14H12+CH3=N4-1+CH4 +1.1000000E+012 +0.0000000E+000 +8.8270000E+003 !! WKM ESTIMATED
-C14H12+A-C3H5=N4-1+C3H6 +1.1000000E+011 +0.0000000E+000 +8.8270000E+003 !! WKM ESTIMATED,A/10
-C14H12+A1O=N4-1+A1OH +5.4300000E+012 +0.0000000E+000 +2.0923000E+004 !! WKM ESTIMATED
-C14H12+A1CH2=N4-1+A1CH3 +1.1000000E+011 +0.0000000E+000 +8.8270000E+003 !! WKM ESTIMATED
-
-A1C2H+A1-=>P2C2H-2+H 3.28E+42 -7.8456 48387.0 !! ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-PLOG/3.947E-02 3.39E+67 -16.295 40396.0/ !! 500-2500K
-PLOG/3.947E-02 5.07E+13 -0.18716 16411.0/
-PLOG/1.000E+00 1.76E+56 -12.407 42469.0/ !! 800-2500K
-PLOG/1.000E+00 2.99E+33 -5.3078 43714.0/
-PLOG/1.000E+01 7.95E+28 -4.312 30483.0/ !! 1000-2500K
-PLOG/1.000E+02 3.28E+42 -7.8456 48387.0/ !! 1000-2500K
-
-P2C2H-2+H=>A1C2H+A1- 9.91E+10 0.58698 11473.0 !! 500-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-P2C2H-2+H=>A1C2H+A1- 1.58E+06 1.9696 8887.0 !! 500-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-
-P2C2H-2+H=>A3XC14H10+H 2.89E+48 -9.5698 36085.0 !! 500-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-P2C2H-2+H=>A3XC14H10+H 2.66E+23 -2.9565 10616.0 !! 500-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-
-A3XC14H10+H=>P2C2H-2+H 9.84E+51 -9.5578 87914.0 !! 500-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-A3XC14H10+H=>P2C2H-2+H 1.02E+27 -2.9697 62657.0 !! 500-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-
-
-A1C2H+A1-=>A1CCA1+H 4.22E+13 -0.0386 6951.9 !! 500-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-A1C2H+A1-=>A1CCA1+H 6.59E+82 -17.868 1.09E+05 !! 500-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-
-A1CCA1+H=>A1C2H+A1- 1.23E+105 -25.673 82755.0 !! 800-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-A1CCA1+H=>A1C2H+A1- 3.80E+34 -5.4551 40004.0 !! 800-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-DUPLICATE
-
-A1C2H+A1-=>A3XC14H10+H 3.64E+49 -10.364 48842.0 !! 1000-2500K ref. Tuli and Mebel, Int J Chem Kinet. 2020; 52: 875-883
-
-N4-1=>C14H11-AR 8.82E+13 -0.51 33.88E+03 !! AGUILERA-IPARRAGUIRRE ET AL., J. CHEM. THEORY COMPUT., VOL. 3, NO. 1, 2007, SLOWEST STEP
-
-C3H3+ISOC9H9=IC12H12-A 2.11E+68 -16.68 51171.211 !! WELL 1
-PLOG/ 1.30E-02 2.11E+68 -1.67E+01 2.58E+04 /
-PLOG/ 1.30E-02 3.95E+32 -6.69E+00 3.85E+03 /
-PLOG/ 3.90E-02 4.66E+65 -1.58E+01 2.60E+04 /
-PLOG/ 3.90E-02 3.53E+30 -5.98E+00 3.46E+03 /
-PLOG/ 1.00E+00 3.27E+55 -1.24E+01 2.49E+04 /
-PLOG/ 1 1.60E+25 -4.15E+00 2.36E+03 /
-PLOG/ 10 4.00E+12 -2.00E-02 -1.20E+03 /
-PLOG/ 100 4.00E+12 -2.00E-02 -1.20E+03 /
-!
-
-!!! CH2A1C2H3+C2H2=>C6H5-C5H5+H 2.81E-06 4.712 1417 !! ! MEBEL ET ET AL.!!BISCUIT!! PRODUCT SHOULD B VINYL-INDENE
-!!! PLOG / 3.95E-02 1.54E+31 -5.600 22640 / !!!
-!!! PLOG / 3.95E-02 1.40E+08 0.910 10100 /
-!!! PLOG / 1.00E+00 2.24E+36 -6.980 27300 /
-!!! PLOG / 1.00E+00 1.08E+55 -11.300 72700 /
-!!! PLOG / 1.00E+01 6.32E+194 -47.800 246000 /
-!!! PLOG / 1.00E+01 1.85E+42 -8.500 34900 /
-!!! PLOG / 1.00E+02 5.70E+44 -8.960 43500 /
-!!! PLOG / 1.00E+02 7.20E+175 -52.000 76400 /
-
-C3H3+ISOC9H9=IC12H12-P 2.11E+68 -16.68 51171.211 !! WELL 2
-PLOG/ 1.30E-02 1.96E+65 -1.59E+01 2.27E+04 /
-PLOG/ 1.30E-02 1.46E+35 -7.48E+00 4.28E+03 /
-PLOG/ 3.90E-02 1.42E+64 -1.54E+01 2.35E+04 /
-PLOG/ 3.90E-02 8.55E+32 -6.69E+00 3.88E+03 /
-PLOG/ 1.00E+00 3.63E+56 -1.28E+01 2.38E+04 /
-PLOG/ 1 2.30E+27 -4.78E+00 2.76E+03 /
-PLOG/ 10 4.50E+12 -1.00E-02 -1650 /
-PLOG/ 100 4.50E+12 -1.00E-02 -1650 /
-
-!
-IC12H12-A=IC12H12-P 9.64E+66 -9.68E+00 4.98E+04 !! WELL1=WELL 2
-PLOG/ 1.32E-02 1.60E+43 -9.68E+00 4.98E+04 /
-PLOG/ 3.95E-02 3.04E+40 -8.82E+00 4.91E+04 /
-PLOG/ 1.00E+00 1.25E+32 -6.24E+00 4.58E+04 /
-PLOG/ 1.00E+01 4.22E+24 -4.02E+00 4.21E+04 /
-PLOG/ 1.00E+02 4.68E+16 -1.70E+00 3.77E+04 /
-!! !
-!! !
-!! !
-IC12H12-P=>P2XC12H10+H+H 3.20E+32 -6.31E+00 5.16E+04
-PLOG/ 1.32E-02 3.41E+37 -8.05E+00 5.10E+04 /
-PLOG/ 3.95E-02 3.19E+36 -7.68E+00 5.13E+04 /
-PLOG/ 1.00E+00 3.20E+32 -6.31E+00 5.16E+04 /
-PLOG/ 1.00E+01 2.20E+06 -4.45E+00 4.94E+04 /
-PLOG/ 1.00E+02 5.30E+21 -3.01E+00 4.90E+04 /
-!
-IC12H12-A=>P2XC12H10+H+H 3.41E+37 -8.05E+00 5.10E+04
-PLOG/ 1.32E-02 3.72E+75 -1.97E+01 8.35E+04 /
-PLOG/ 3.95E-02 5.22E+84 -2.12E+01 9.32E+04 /
-PLOG/ 1.00E+00 4.34E+83 -2.06E+01 1.02E+05 /
-PLOG/ 1.00E+01 9.08E+70 -1.69E+01 9.99E+04 /
-PLOG/ 1.00E+02 3.13E+22 -3.51E+00 6.50E+04 /
-!
-!!
-A1C2H-+A-C3H4=>A1C2HX2+CH3 2.78E+27 -4.990 9962 !! LUMPED PATHWAY C6H5+A-C3H4=ISOC9H9=A1C2H+CH3
-PLOG / 3.95E-02 5.13E+101 -26.000 56380 /
-PLOG / 3.95E-02 2.43E+51 -12.100 19710 / ! FIT BTW. 500 AND 1650 K WITH MAE OF 3.3%, 6.7%
-PLOG / 1.00E+00 7.85E+28 -4.700 14696 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=17%, MEAN=18%, MAX=94% @500K
-PLOG / 1.00E+01 5.62E+21 -2.524 11827 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=17%, MEAN=18%, MAX=94% @500K
-!REFIT!PLOG / 1.00E+00 9.78E-02 4.320 1317 /
-!REFIT!PLOG / 1.00E+00 -3.23E+25 -2.830 28270 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 0.9%, 1.6%
-!REFIT!PLOG / 1.00E+01 1.72E-03 4.830 493 /
-!REFIT!PLOG / 1.00E+01 -1.45E+14 0.380 21230 / ! FIT BTW. 500 AND 2000 K WITH MAE OF 2.0%, 3.6%
-PLOG / 1.00E+02 2.57E+63 -13.790 51520 /
-PLOG / 1.00E+02 1.23E+20 -2.210 9425 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 6.6%, 12.4
-
-A1C3H4=A1-+P-C3H4 3.78E+19 -1.68 81690.0 !! 1-phenylallyl (W8+W9)=C6H5+propyne (R1), Kakkudapu swaped C3H4 isomers for many reactions
-!! PLOG/3.947E-02 6.79E-290 84.89 -129500.0/ ! activation energy is bad
-!! PLOG/3.947E-02 1.56E+86 -21.61 108200.0/ ! fit btw. 800 and 1650 K with MAE of 0.3%, 1.0%
-PLOG/3.947E-02 1.73E+83 -20.76 106300.0/ !! avoid negative a, fit btw. 800 and 1650 K with MAE of 1.2%, 2.2%
-PLOG/1.000E+00 5.50E+81 -19.84 112700.0/
-PLOG/1.000E+00 1.07E+85 -20.24 126100.0/ ! fit btw. 800 and 2000 K with MAE of 0.6%, 1.5%
-PLOG/1.000E+01 1.72E+23 -2.88 79750.0/
-PLOG/1.000E+01 6.49E+20 -3.73 66200.0/ ! fit btw. 500 and 2500 K with MAE of 59.1%, 213.8%
-PLOG/1.000E+02 5.29E+12 -9.92 13750.0/
-PLOG/1.000E+02 4.55E+37 -6.74 94650.0/ ! fit btw. 500 and 2500 K with MAE of 33.9%, 167.7%
-
-
-A1C3H4=A1-+A-C3H4 1.54E+24 -3.14 86480.0 !! there seems to be an error in KUKKADAPU1@LLNL.GOV's mech; he uses P-C3H4 here
-!!PLOG/3.947E-02 -5.55E+101 -26.33 115500.0/
-!!PLOG/3.947E-02 8.39E+86 -21.87 108600.0/ ! fit btw. 800 and 1650 K with MAE of 1.8%, 4.7%
-PLOG /3.947E-02 1.28E+65 -15.309 103413 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=34%, MEAN=33%, MAX=59% @800K
-!!PLOG/1.000E+00 -6.93E+73 -16.03 144000.0/
-!!PLOG/1.000E+00 6.64E+10 0.85 76670.0/ ! fit btw. 800 and 2000 K with MAE of 1.3%, 2.8%
-PLOG /1.000E+00 3.75E+24 -3.703 78631 /
-PLOG /1.000E+00 2.24E+82 -19.533 125500 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=4%, MEAN=4%, MAX=15% @2000K
-PLOG/1.000E+01 2.48E-15 6.64 48950.0/
-PLOG/1.000E+01 2.25E+51 -10.76 104400.0/ ! fit btw. 500 and 2500 K with MAE of 8.2%, 21.8%
-PLOG/1.000E+02 1.30E+26 -3.66 90460.0/
-PLOG/1.000E+02 9.71E+25 -3.80 86430.0/ ! fit btw. 600 and 2500 K with MAE of 31.9%, 135.2%
-
-A1C3H4=A1CH2+C2H2 1.63E+22 -2.64 74770.0 !! there seems to be an error in KUKKADAPU1@LLNL.GOV's mech; he uses A-C3H4 here
-!!PLOG/3.947E-02 -2.82E+85 -21.86 97460.0/
-!!PLOG/3.947E-02 2.18E+68 -16.68 89740.0/ ! fit btw. 800 and 1650 K with MAE of 1.1%, 2.1%
-!!PLOG/1.000E+00 -8.76E+53 -12.18 84110.0/
-!!PLOG/1.000E+00 5.55E+43 -9.10 79380.0/ ! fit btw. 800 and 2000 K with MAE of 3.5%, 7.1%
-!!PLOG/1.000E+01 -1.03E+28 -4.71 68590.0/
-!!PLOG/1.000E+01 3.75E+19 -2.14 64910.0/ ! fit btw. 500 and 2500 K with MAE of 24.1%, 73.4%
-PLOG / 3.95E-02 5.00E+47 -14.818 85031 /
-PLOG / 3.95E-02 3.71E+72 -17.647 98840 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=7%, MEAN=6%, MAX=13% @820K
-PLOG / 1.00E+00 4.91E+49 -10.626 89225 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=17% @800K
-PLOG / 1.00E+01 9.02E-11 -0.897 78213 /
-PLOG / 1.00E+01 4.85E+25 -3.724 74722 / !REFIT, 500-2500K; REFIT ABS ERROR: MEDIAN=1%, MEAN=133%, MAX=6028% @500K
-PLOG/1.000E+02 1.65E+24 -3.17 78210.0/
-PLOG/1.000E+02 7.69E+23 -3.36 73920.0/ ! fit btw. 700 and 2500 K with MAE of 27.7%, 96.9%
-
-A1C3H4=C9H8+H 1.07E+28 -4.55 52400.0
-!!PLOG/3.947E-02 4.53E+43 -9.55 51270.0/
-!!PLOG/3.947E-02 4.21E+02 -10.87 -108500.0/ ! fit btw. 800 and 1650 K with MAE of 0.3%, 0.9%
-PLOG/3.947E-02 1.27E+42 -9.11 50180.0/ ! fit btw. 800 and 1650 K with MAE of 0.8%, 2.4%
-!!PLOG/1.000E+00 3.75E+140 -35.04 167400.0/
-!!PLOG/1.000E+00 2.39E+45 -9.80 56170.0/ ! fit btw. 800 and 2000 K with MAE of 1.5%, 5.3%
-PLOG/1.000E+00 2.83E+37 -7.50 51480.0/ ! fit btw. 800 and 2000 K with MAE of 3.0%, 8.2%
-PLOG/1.000E+01 2.36E+29 -5.11 49770.0/
-PLOG/1.000E+01 1.70E+32 -6.07 49990.0/ ! fit btw. 500 and 2500 K with MAE of 20.5%, 81.6%
-!!PLOG/1.000E+02 2.47E+30 -5.21 54090.0/
-!!PLOG/1.000E+02 2.53E+10 -8.51 -11670.0/ ! fit btw. 500 and 2500 K with MAE of 17.3%, 72.7%
-PLOG/1.000E+02 1.07E+28 -4.55 52400.0/ ! avoid large negative activation energy, fit btw. 500 and 2500 K with MAE of 21.1%, 72.4%
-
-A1C3H4=A1CCCH3+H 4.41E+14 -0.46 73040.0
-!!PLOG/3.947E-02 1.01E+38 -19.88 -48060.0/ ! activation energy is bad
-!!PLOG/3.947E-02 1.30E+77 -19.12 98310.0/ ! fit btw. 800 and 1650 K with MAE of 0.8%, 1.9%
-PLOG/3.947E-02 7.46E+75 -18.77 97430.0/ ! fit btw. 800 and 1650 K with MAE of 1.2%, 2.1%
-PLOG/1.000E+00 2.40E+80 -19.72 105700.0/
-PLOG/1.000E+00 1.24E+79 -18.72 116700.0/ ! fit btw. 800 and 2000 K with MAE of 0.6%, 1.3%
-PLOG/1.000E+01 4.75E+33 -5.93 82770.0/
-!!PLOG/1.000E+01 1.70E+13 -9.60 -4167.0/ ! ! activation energy is bad, fit btw. 600 and 2500 K with MAE of 28.1%, 78.5%
-!!PLOG/1.000E+01 9.64E+25 -3.86 75490.0/ ! fit btw. 600 and 2500 K with MAE of 53.1%, 261.4%
-PLOG/1.000E+02 1.13E+07 -9.03 1222.0/
-PLOG/1.000E+02 2.46E+34 -5.98 87200.0/ ! fit btw. 500 and 2500 K with MAE of 27.0%, 135.1%
-
-A1C3H4=A1CHCCH2+H 1.18E+15 -0.48 59370.0
-!!PLOG/3.947E-02 -1.13E+72 -17.61 83380.0/
-!!PLOG/3.947E-02 2.62E+60 -14.08 78110.0/ ! fit btw. 800 and 1650 K with MAE of 2.1%, 5.9%
-!!PLOG/1.000E+00 -1.57E+42 -8.57 69350.0/
-!!PLOG/1.000E+00 3.73E+32 -5.67 64840.0/ ! fit btw. 800 and 2000 K with MAE of 4.8%, 9.9%
-!!PLOG/1.000E+01 1.57E+15 -0.57 61240.0/
-!!PLOG/1.000E+01 1.58E+15 -0.75 57270.0/ ! fit btw. 500 and 2500 K with MAE of 36.7%, 99.1%
-!!PLOG/1.000E+02 1.24E+59 -13.91 77510.0/
-!!PLOG/1.000E+02 2.14E+37 -6.45 82110.0/ ! fit btw. 500 and 2500 K with MAE of 16.3%, 60.2%
-PLOG / 3.95E-02 1.04E+65 -15.220 86670 / ! FIT BTW. 800 AND 1650 K WITH MAE OF 2.6%, 4.8%
-PLOG / 1.00E+00 4.18E+37 -6.940 74380 / ! FIT BTW. 800 AND 2000 K WITH MAE OF 6.5%, 11.9%
-PLOG / 1.00E+01 2.48E+13 -0.090 57210 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 37.1%, 107.3%
-PLOG / 1.00E+02 1.18E+15 -0.480 59370 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 20.0%, 66.3%
-
-
-A1C3H4=A1CH2CCH+H 2.34E+31 -4.94 88580.0
-!!PLOG/3.947E-02 -1.22E+91 -24.16 147000.0/
-!!PLOG/3.947E-02 1.66E+76 -18.59 103900.0/ ! fit btw. 800 and 1650 K with MAE of 5.1%, 8.9%
-!!PLOG/1.000E+00 -2.72E+62 -14.42 94520.0/
-!!PLOG/1.000E+00 8.20E+50 -10.94 89190.0/ ! fit btw. 800 and 2000 K with MAE of 4.3%, 7.8%
-PLOG/3.950E-02 2.54E+64 -15.217 96246 / !REFIT, 800-1650K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=17% @800K
-PLOG/1.000E+00 8.37E+57 -12.758 99701 / !REFIT, 800-2000K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=16% @800K
-PLOG/1.000E+01 1.84E+17 -3.13 58000.0/
-PLOG/1.000E+01 9.76E+54 -11.66 102700.0/ ! fit btw. 500 and 2500 K with MAE of 2.1%, 5.1%
-PLOG/1.000E+02 2.07E+33 -5.46 92600.0/
-PLOG/1.000E+02 1.52E+33 -5.60 88570.0/ ! fit btw. 600 and 2500 K with MAE of 31.5%, 139.0%
-
-A1C3H4=A1C2H+CH3 2.25E+24 -3.07 77780.0
-PLOG/3.947E-02 1.45E+65 -18.70 60330.0/
-PLOG/3.947E-02 7.58E+73 -18.06 94590.0/ ! fit btw. 800 and 1650 K with MAE of 0.7%, 1.5%
-PLOG/1.000E+00 8.95E+55 -12.36 91840.0/
-PLOG/1.000E+00 1.78E+58 -13.21 92120.0/ ! fit btw. 800 and 2000 K with MAE of 1.6%, 3.7%
-PLOG/1.000E+01 2.06E+25 -3.52 74030.0/
-PLOG/1.000E+01 4.56E+23 -4.02 65740.0/ ! fit btw. 500 and 2500 K with MAE of 44.1%, 182.6%
-PLOG/1.000E+02 5.52E+36 -6.53 86670.0/
-PLOG/1.000E+02 1.29E+07 -7.74 8591.0/ ! fit btw. 500 and 2500 K with MAE of 24.6%, 127.8%
-
-A1-+P-C3H4=A1+C3H3 1.46E+02 3.17E+00 3.27E+03 !! VEREECKEN ET AL._PCCP, 4 (2002), 2019-2027 KUKKADAPU1@LLNL.GOV
-
-!!! A1+C3H3=C9H9(W1) 3.77E+22 -3.35 19580.0
-!!! PLOG/3.947E-02 8.64E+07 0.00 8334.0/
-!!! PLOG/1.000E+00 6.06E+09 0.00 11300.0/
-!!! PLOG/1.000E+01 4.61E+36 -7.97 23340.0/
-!!! PLOG/1.000E+02 3.77E+22 -3.35 19580.0/
-
-!!! A1+C3H3=C9H9(W2) 6.74E+19 -2.41 20790.0
-!!! PLOG/3.947E-02 4.47E+08 0.00 10750.0/
-!!! PLOG/1.000E+00 9.96E+48 -11.93 28840.0/
-!!! PLOG/1.000E+01 1.76E+32 -6.42 24480.0/
-!!! PLOG/1.000E+02 4.70E+35 -7.06 29730.0/
-!!! PLOG/1.000E+02 1.16E+19 -2.65 17790.0/ ! fit btw. 500 and 1125 K with MAE of 0.9%, 1.5%
-
-A1+C3H3=A1CHCCH2+H 2.68E+16 -0.97 36050.0
-PLOG/3.947E-02 2.34E+03 2.58 24110.0/
-PLOG/3.947E-02 6.03E+18 -2.60 26980.0/ ! fit btw. 500 and 2500 K with MAE of 0.1%, 0.2%
-PLOG/1.000E+00 1.17E+33 -6.60 35840.0/
-PLOG/1.000E+00 8.78E+05 1.90 26920.0/ ! fit btw. 500 and 2500 K with MAE of 0.5%, 1.4%
-PLOG/1.000E+01 1.09E+24 -3.42 36100.0/
-PLOG/1.000E+01 1.44E+22 -2.30 50060.0/ ! fit btw. 500 and 2500 K with MAE of 1.3%, 4.1%
-PLOG/1.000E+02 1.49E+33 -5.86 45890.0/
-PLOG/1.000E+02 1.05E+03 2.78 28620.0/ ! fit btw. 500 and 2500 K with MAE of 1.8%, 8.0%
-
-A1+C3H3=A1CH2CCH+H 3.13E+12 0.18 33550.0
-PLOG/3.947E-02 2.58E+06 1.81 31160.0/
-PLOG/3.947E-02 5.04E+03 2.50 25180.0/ ! fit btw. 500 and 2500 K with MAE of 0.1%, 0.2%
-PLOG/1.000E+00 1.94E+15 -1.20 29140.0/
-PLOG/1.000E+00 1.23E+06 1.97 29200.0/ ! fit btw. 500 and 2500 K with MAE of 0.1%, 0.3%
-PLOG/1.000E+01 2.88E+27 -4.76 35970.0/
-PLOG/1.000E+01 1.11E+07 1.71 30080.0/ ! fit btw. 500 and 2500 K with MAE of 0.3%, 1.0%
-PLOG/1.000E+02 7.74E+16 -1.13 35620.0/
-PLOG/1.000E+02 2.02E+42 -7.43 81790.0/ ! fit btw. 500 and 2500 K with MAE of 1.3%, 3.9%
-
-
-A1CH2+C2H4=PBZJA 1.00E+00 0.000 0 !! KUKKADAPU1@LLNL.GOV USED A-C3H5+C2H4 !! AS FIT TO CHEB IN SUPP.MAT. WANG COMBUST.FLAME 162 (2015) 4456-4470
-PLOG / 1.00E-03 2.46E+15 -3.011 4973 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=14%, MEAN=14%, MAX=61% @2006K
-PLOG / 1.00E-02 9.12E+20 -4.302 8312 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=16%, MEAN=16%, MAX=77% @2006K
-PLOG / 1.00E-01 7.11E+27 -5.917 13467 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=15%, MEAN=16%, MAX=82% @2006K
-PLOG / 1.00E+00 5.85E+32 -6.931 18346 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=12%, MEAN=13%, MAX=70% @2006K
-PLOG / 1.00E+01 4.50E+32 -6.495 20974 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=8%, MEAN=8%, MAX=42% @2006K
-PLOG / 1.00E+02 5.94E+24 -3.853 19523 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=10% @2006K
-!
-A1CH2+C2H4=A1C3H5-2+H 1.00E+00 0.000 0
-PLOG / 1.00E-03 5.61E+06 0.910 26621 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=3%, MAX=13% @2006K
-PLOG / 1.00E-02 1.85E+11 -0.352 30124 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=8% @2006K
-PLOG / 1.00E-01 2.20E+19 -2.632 35692 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=6% @2006K
-PLOG / 1.00E+00 4.93E+29 -5.531 43457 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=5%, MEAN=5%, MAX=23% @2006K
-PLOG / 1.00E+01 3.44E+40 -8.496 53306 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=4%, MEAN=5%, MAX=26% @2006K
-PLOG / 1.00E+02 3.56E+50 -11.112 65415 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=5%, MEAN=6%, MAX=29% @550K
-! COLLIDER=N2 ! AVGABSERR: 8.8% MAXABSERR: 25.8%
-DUPLICATE
-A1CH2+C2H4=A1C3H5-2+H 1.00E+00 0.000 0
-PLOG / 1.00E-03 1.09E+15 -1.639 31990 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=2% @2006K
-PLOG / 1.00E-02 1.03E+16 -1.904 33195 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=2% @2006K
-PLOG / 1.00E-01 5.22E+26 -4.948 40138 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=6%, MEAN=6%, MAX=25% @2006K
-PLOG / 1.00E+00 2.58E+43 -9.661 51971 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=13%, MEAN=13%, MAX=77% @2006K
-PLOG / 1.00E+01 1.32E+60 -14.265 66739 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=12%, MEAN=14%, MAX=96% @2006K
-PLOG / 1.00E+02 1.25E+65 -15.307 79425 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=13%, MEAN=14%, MAX=30% @935K
-! COLLIDER=N2 ! AVGABSERR: 14.3% MAXABSERR: 37.4%
-DUPLICATE
-!
-A1CH2+C2H4=H+A1C3H5-2 1.00E+00 0.000 0
-PLOG / 1.00E-03 3.48E+11 -0.677 27788 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=5% @550K
-PLOG / 1.00E-02 6.90E+21 -3.588 35068 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=5%, MEAN=4%, MAX=14% @2006K
-PLOG / 1.00E-01 6.30E+36 -7.768 46374 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=8%, MEAN=8%, MAX=38% @2006K
-PLOG / 1.00E+00 1.23E+51 -11.676 59242 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=7%, MEAN=8%, MAX=48% @2006K
-PLOG / 1.00E+01 5.04E+59 -13.861 71398 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=5%, MEAN=5%, MAX=17% @2006K
-PLOG / 1.00E+02 9.47E+60 -13.859 82393 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=18%, MEAN=21%, MAX=116% @550K
-! COLLIDER=N2 ! AVGABSERR: 8.9% MAXABSERR: 26.4%
-DUPLICATE
-!
-A1CH2+C2H4=H+A1C3H5-2 1.00E+00 0.000 0
-PLOG / 1.00E-03 8.28E+30 -6.164 30631 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=12%, MEAN=13%, MAX=64% @2006K
-PLOG / 1.00E-02 2.90E+34 -7.111 34350 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=10%, MEAN=11%, MAX=54% @2006K
-PLOG / 1.00E-01 6.44E+42 -9.404 41545 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=10%, MEAN=11%, MAX=63% @2006K
-PLOG / 1.00E+00 9.48E+51 -11.879 50726 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=9%, MEAN=10%, MAX=68% @2006K
-PLOG / 1.00E+01 1.31E+58 -13.407 60486 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=6%, MEAN=7%, MAX=44% @2006K
-PLOG / 1.00E+02 8.66E+58 -13.320 70244 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=8%, MEAN=9%, MAX=48% @550K
-! COLLIDER
-DUPLICATE
-A1CH2+C2H4=A1C3H5-1+H 1.00E+00 0.000 0
-PLOG / 1.00E-03 5.66E+18 -1.891 34381 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=8% @2006K
-PLOG / 1.00E-02 7.91E+17 -1.644 33997 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=3%, MEAN=3%, MAX=10% @2006K
-PLOG / 1.00E-01 5.32E+18 -1.885 34369 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=7% @2006K
-PLOG / 1.00E+00 4.04E+21 -2.702 36278 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=1% @550K
-PLOG / 1.00E+01 6.99E+26 -4.161 40468 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=1%, MEAN=1%, MAX=4% @2006K
-PLOG / 1.00E+02 4.96E+34 -6.315 47662 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=2%, MEAN=2%, MAX=7% @550K
-! COLLIDER=N2 ! AVGABSERR: 6.7% MAXABSERR: 21.0%
-DUPLICATE
-!
-A1CH2+C2H4=A1C3H5-1+H 1.00E+00 0.000 0
-PLOG / 1.00E-03 2.18E+25 -4.214 31714 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=9%, MEAN=8%, MAX=34% @2006K
-PLOG / 1.00E-02 5.13E+31 -6.018 36254 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=10%, MEAN=10%, MAX=52% @2006K
-PLOG / 1.00E-01 5.59E+41 -8.833 43701 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=12%, MEAN=13%, MAX=80% @2006K
-PLOG / 1.00E+00 2.08E+52 -11.735 53108 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=13%, MEAN=14%, MAX=98% @2006K
-PLOG / 1.00E+01 1.46E+60 -13.758 63477 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=8%, MEAN=10%, MAX=73% @2006K
-PLOG / 1.00E+02 4.12E+63 -14.407 74650 / !PLOG FROM CHEBYSHEV, 550-2006K; REFIT ABS ERROR: MEDIAN=7%, MEAN=7%, MAX=31% @550K
-! COLLIDER=N2 ! AVGABSERR: 10.4% MAXABSERR: 30.0%
-DUPLICATE
-
-A1-+C3H6=PBZJB 4.32E+16 -1.27 6407.0
-!!PLOG/3.947E-02 3.02E+142 -38.93 69060.0/
-!!PLOG/3.947E-02 9.15E+69 -18.30 23250.0/ ! fit btw. 500 and 1125 K with MAE of 4.6%, 10.6%
-PLOG/3.947E-02 9.35E+50 -12.14 17880.0/ ! fit btw. 500 and 1125 K with MAE of 13.6%, 23.7%
-PLOG/1.000E+00 7.17E+65 -15.80 33880.0/
-PLOG/1.000E+00 1.16E+36 -7.60 11630.0/ ! fit btw. 500 and 1250 K with MAE of 4.4%, 12.3%
-!!PLOG/1.000E+01 9.90E+125 -33.20 70750.0/
-!!PLOG/1.000E+01 1.76E+18 -1.91 5994.0/ ! fit btw. 500 and 1500 K with MAE of 2.9%, 8.1%
-PLOG/1.000E+01 5.62E+22 -3.19 8528.0/ ! fit btw. 500 and 1500 K with MAE of 10.4%, 15.0%
-PLOG/1.000E+02 3.34E+38 -7.42 22580.0/
-PLOG/1.000E+02 1.73E+30 -5.76 9640.0/ ! fit btw. 500 and 1800 K with MAE of 2.9%, 12.0%
-A1C2H3+CH3=PBZJC 0.600E+11 0.0 7500 ! BASED ON C4H6+CH3
-
-PBZJB+O=A1CH2+CH3CHO 1.600E+13 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-PBZJB+OH=A1CH3+CH3CHO 1.600E+13 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-PBZJB+HO2=>A1CH2+CH3CHO+OH 5.000E+12 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-
-PBZJC+O=A1CHO+C2H5 1.600E+13 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-PBZJC+OH=A1CHO+C2H6 1.600E+13 0.00 0.0 !DIEVART&DAGAUT, PROC. COMBUST. INST. 33 (2011) 209--216.
-!
-!
-!
-
-!!!
-A1C3H5-1+H=PBZJA 1.17E+08 1.676 2028 !! FROM C3H6+H=N-C3H7!MILLER JPCA 117 (2013) 2718-2727
-PLOG / 1.30E-03 7.99E+81 -23.160 22239 /
-PLOG / 1.30E-03 1.85E+26 -5.827 3866 /
-PLOG / 4.00E-02 4.24E+68 -18.427 19665 /
-PLOG / 4.00E-02 2.82E+30 -6.495 5471 /
-PLOG / 1.00E+00 1.04E+49 -11.500 15359 /
-PLOG / 1.00E+00 3.78E+28 -5.569 5625 /
-PLOG / 1.00E+01 6.20E+41 -8.892 14637 /
-PLOG / 1.00E+01 1.46E+25 -4.280 5248 /
-PLOG / 1.00E+02 4.22E+27 -4.390 9346 / !NUIG !REFIT TO AVOID NEGATIVE A-FACTOR IN MILLER
-A1C3H5-1+H=PBZJB 1.84E+09 1.553 1567 !! FROM C3H6+H=N-C3H7!MILLER JPCA 117 (2013) 2718-2727
-!!PLOG / 1.30E-03 1.35E+44 -10.678 8196 /
-!!PLOG / 1.30E-03 2.17E+130 -32.584 136140 / !! T^-33...
-PLOG / 4.00E-02 2.11E+57 -14.227 15147 /
-PLOG / 4.00E-02 2.25E+29 -5.843 4242 /
-PLOG / 1.00E+00 3.26E+61 -14.944 20161 /
-PLOG / 1.00E+00 1.06E+30 -5.632 5613 /
-PLOG / 1.00E+01 5.30E+56 -13.122 20667 /
-PLOG / 1.00E+01 6.11E+26 -4.443 5182 /
-PLOG / 1.00E+02 1.11E+50 -10.803 20202 /
-PLOG / 1.00E+02 2.73E+23 -3.261 4598 /
-!!
-A1C3H5-2+H=PBZJB 2.50E+11 0.50 2620 !! FROM C3H6+H=N-C3H7!MILLER JPCA 117 (2013) 2718-2727
-!!PLOG / 1.30E-03 1.35E+44 -10.678 8196 /
-!!PLOG / 1.30E-03 2.17E+130 -32.584 136140 / !! T^-33...
-PLOG / 4.00E-02 2.11E+57 -14.227 15147 /
-PLOG / 4.00E-02 2.25E+29 -5.843 4242 /
-PLOG / 1.00E+00 3.26E+61 -14.944 20161 /
-PLOG / 1.00E+00 1.06E+30 -5.632 5613 /
-PLOG / 1.00E+01 5.30E+56 -13.122 20667 /
-PLOG / 1.00E+01 6.11E+26 -4.443 5182 /
-PLOG / 1.00E+02 1.11E+50 -10.803 20202 /
-PLOG / 1.00E+02 2.73E+23 -3.261 4598 /
-
-A1C3H5-2+H=PBZJC 2.50E+11 0.50 2620 !FROM C3H6+H=N-C3H7!MILLER JPCA 117 (2013) 2718-2727, E-2KCAL
-PLOG / 1.30E-03 1.35E+44 -10.678 6196 /
-PLOG / 1.30E-03 2.17E+130 -32.584 134140 /
-PLOG / 4.00E-02 2.11E+57 -14.227 13147 /
-PLOG / 4.00E-02 2.25E+29 -5.843 2242 /
-PLOG / 1.00E+00 3.26E+61 -14.944 18161 /
-PLOG / 1.00E+00 1.06E+30 -5.632 3613 /
-PLOG / 1.00E+01 5.30E+56 -13.122 18667 /
-PLOG / 1.00E+01 6.11E+26 -4.443 3182 /
-PLOG / 1.00E+02 1.11E+50 -10.803 18202 /
-PLOG / 1.00E+02 2.73E+23 -3.261 2598 /
-
-!!! A1-+C3H6=C9H11(W2) 1.83E+10 0.53 5196.0
-!!! PLOG/3.947E-02 7.82E+27 -5.04 10240.0/
-!!! PLOG/1.000E+00 7.72E+14 -0.84 7092.0/
-!!! PLOG/1.000E+01 2.51E+71 -17.14 43000.0/
-!!! PLOG/1.000E+01 7.01E+22 -3.51 8951.0/ ! fit btw. 500 and 1375 K with MAE of 1.7%, 2.6%
-!!! PLOG/1.000E+02 6.26E+51 -11.20 35890.0/
-!!! PLOG/1.000E+02 2.75E+15 -1.17 6464.0/ ! fit btw. 500 and 1650 K with MAE of 1.7%, 3.1%
-
-A-C3H5+A1CH3=A1CH2+C3H6 1.26E+01 3.580 14860 !! KUN CBS-QB3 MARCH 2014
-A1-+C3H6=A1+A-C3H5 2.61E-01 4.00E+00 1.74E+03 !! RATES FROM BURAS ET AL., PCCP, 20 (2018), 13191-13214
-
-A1-+C3H6=A1C2H3+CH3 3.46E+08 1.56 19560.0
-PLOG/3.947E-02 1.44E+45 -9.48 26150.0/
-PLOG/3.947E-02 8.41E+36 -6.29 42400.0/ ! fit btw. 500 and 2500 K with MAE of 3.6%, 12.9%
-!!PLOG/1.000E+00 5.49E-05 -5.97 -60910.0/ ! activation energy is bad
-!!PLOG/1.000E+00 3.73E+34 -6.01 27690.0/ ! fit btw. 500 and 2500 K with MAE of 14.1%, 29.8%
-PLOG/1.000E+00 3.95E+31 -5.18 25560.0/ ! fit btw. 500 and 2500 K with MAE of 18.4%, 39.2%
-PLOG/1.000E+01 5.98E+38 -7.01 36220.0/
-PLOG/1.000E+01 4.47E+81 -22.03 38250.0/ ! fit btw. 500 and 2500 K with MAE of 6.4%, 14.6%
-PLOG/1.000E+02 1.19E+39 -6.89 43940.0/
-PLOG/1.000E+02 1.59E+04 2.37 13990.0/ ! fit btw. 500 and 2500 K with MAE of 5.3%, 18.6%
-
-A1-+C3H6=A1C3H5-1+H 1.09E+14 0.23 23930.0
-PLOG/3.947E-02 3.4300000000E+23 -2.90 18490.0/ !! A/2 as k_rev would violate coll. limit; fit btw. 500 and 2500 K with MAE of 15.2%, 25.6%
-PLOG/1.000E+00 4.2750000000E+28 -4.20 25560.0/ !! A/2 as k_rev would violate coll. limit; fit btw. 500 and 2500 K with MAE of 14.8%, 33.8%
-PLOG/1.000E+01 7.9000000002E+24 -3.03 26890.0/ !! A/2 as k_rev would violate coll. limit; fit btw. 500 and 2500 K with MAE of 26.6%, 72.4%
-PLOG/1.000E+02 5.4500000000E+13 0.23 23930.0/ !! A/2 as k_rev would violate coll. limit; fit btw. 500 and 2500 K with MAE of 40.6%, 84.0%
-
-!!! A1-+C3H6=cis-1-phenylpropene+H 1.50E+13 0.13 23720.0
-!!! PLOG/3.947E-02 1.14E+36 -6.90 24380.0/
-!!! PLOG/3.947E-02 6.16E+33 -5.56 41870.0/ ! fit btw. 500 and 2500 K with MAE of 2.8%, 11.0%
-!!! PLOG/1.000E+00 3.24E+31 -5.26 27790.0/
-!!! PLOG/1.000E+00 3.23E+13 -7.33 -26240.0/ ! fit btw. 500 and 2500 K with MAE of 10.1%, 21.6%
-!!! PLOG/1.000E+01 1.57E+38 -6.98 37030.0/
-!!! PLOG/1.000E+01 3.58E+90 -24.97 42750.0/ ! fit btw. 500 and 2500 K with MAE of 6.0%, 14.3%
-!!! PLOG/1.000E+02 5.34E+36 -6.39 42080.0/
-!!! PLOG/1.000E+02 5.31E+28 -5.50 23810.0/ ! fit btw. 500 and 2500 K with MAE of 6.4%, 11.4%
-
-A1-+C3H6=A1C3H5-2+H 1.72E+01 3.54 19720.0
-PLOG/3.947E-02 3.01E+38 -7.57 27340.0/
-PLOG/3.947E-02 2.64E+53 -10.65 69490.0/ ! fit btw. 500 and 2500 K with MAE of 4.8%, 17.1%
-PLOG/1.000E+00 7.36E+31 -5.31 30890.0/
-PLOG/1.000E+00 1.63E+03 0.92 3134.0/ ! fit btw. 500 and 2500 K with MAE of 11.0%, 22.2%
-PLOG/1.000E+01 6.10E+49 -10.17 49760.0/
-PLOG/1.000E+01 5.18E+01 3.13 15340.0/ ! fit btw. 500 and 2500 K with MAE of 2.1%, 5.0%
-PLOG/1.000E+02 3.66E+24 -2.91 38190.0/
-PLOG/1.000E+02 5.07E+16 -1.92 20760.0/ ! fit btw. 500 and 2500 K with MAE of 7.5%, 23.0%
-
-!!! A1+C3H5=C9H11(W11) 3.25E+17 -1.62 21510.0
-!!! PLOG/3.947E-02 1.40E+03 0.00 0.0/
-!!! PLOG/1.000E+00 3.40E+10 0.00 15750.0/
-!!! PLOG/1.000E+01 2.68E+31 -6.14 25490.0/
-!!! PLOG/1.000E+02 3.25E+17 -1.62 21510.0/
-
-A1+A-C3H5=A1C3H5-1+H 4.72E+15 -0.50 39010.0
-PLOG/3.947E-02 3.96E+08 1.38 34640.0/
-PLOG/3.947E-02 8.24E+04 2.33 28580.0/ ! fit btw. 500 and 2500 K with MAE of 0.1%, 0.2%
-PLOG/1.000E+00 9.50E+23 -3.72 35470.0/
-PLOG/1.000E+00 3.44E+07 1.73 32160.0/ ! fit btw. 500 and 2500 K with MAE of 0.1%, 0.3%
-PLOG/1.000E+01 1.30E+15 -0.24 43140.0/
-PLOG/1.000E+01 4.41E+22 -2.83 38610.0/ ! fit btw. 500 and 2500 K with MAE of 0.6%, 2.7%
-PLOG/1.000E+02 3.53E+27 -4.00 45730.0/
-PLOG/1.000E+02 4.71E+02 3.13 32030.0/ ! fit btw. 500 and 2500 K with MAE of 2.0%, 9.3%
-
-
-!!! C9H8+CH3=C10H11(W1) 1.79E+15 -0.97 13080.0
-!!! PLOG/3.947E-02 1.13E+58 -14.58 26890.0/
-!!! PLOG/1.000E+00 5.00E+79 -20.33 44140.0/
-!!! PLOG/1.000E+00 1.02E+46 -10.98 21550.0/ ! fit btw. 500 and 1125 K with MAE of 0.6%, 1.1%
-!!! PLOG/1.000E+01 3.04E+68 -16.57 43370.0/
-!!! PLOG/1.000E+01 1.20E+32 -6.44 17710.0/ ! fit btw. 500 and 1250 K with MAE of 0.8%, 1.3%
-!!! PLOG/1.000E+02 3.20E+54 -12.16 40120.0/
-!!! PLOG/1.000E+02 2.42E+21 -3.01 14390.0/ ! fit btw. 500 and 1500 K with MAE of 1.4%, 2.3%
-
-
-C9H8+CH3=>METHYLINDENE-3+H 2.17E+19 -1.59 34520.0 !! indene+CH3=3-methylindene+H(P1)
-PLOG/3.947E-02 2.15E+13 -0.19 22110.0/
-PLOG/3.947E-02 7.01E+55 -13.05 39630.0/ ! fit btw. 500 and 2500 K with MAE of 1.0%, 2.4%
-PLOG/1.000E+00 1.96E+35 -6.45 35950.0/
-PLOG/1.000E+00 1.16E+69 -14.66 98750.0/ ! fit btw. 500 and 2500 K with MAE of 5.6%, 22.4%
-!!PLOG/1.000E+01 1.14E+33 -5.57 39660.0/
-!!PLOG/1.000E+01 2.56E+161 -47.95 70720.0/ ! fit btw. 500 and 2500 K with MAE of 9.0%, 19.2%
-PLOG/1.000E+01 4.32E+27 -4.06 35720.0/ ! fit btw. 500 and 2500 K with MAE of 16.6%, 42.4%
-PLOG/1.000E+02 8.30E+45 -9.00 54820.0/
-PLOG/1.000E+02 1.49E+07 1.59 25730.0/ ! fit btw. 500 and 2500 K with MAE of 3.4%, 13.3%
-
-C9H8+CH3=>METHYLINDENE-1+H 9.12E+18 -1.44 35520.0 !! indene+CH3=1-methylindene+H(P2)
-PLOG/3.947E-02 2.53E+53 -12.32 39460.0/
-PLOG/3.947E-02 5.25E+12 0.03 23120.0/ ! fit btw. 500 and 2500 K with MAE of 0.9%, 2.2%
-PLOG/1.000E+00 1.66E+34 -6.11 36550.0/
-PLOG/1.000E+00 1.37E+63 -13.06 92600.0/ ! fit btw. 500 and 2500 K with MAE of 5.2%, 20.9%
-PLOG/1.000E+01 7.84E+29 -4.64 38770.0/
-PLOG/1.000E+01 1.90E+01 -0.00 1582.0/ ! fit btw. 500 and 2500 K with MAE of 9.7%, 18.3%
-PLOG/1.000E+02 3.55E+45 -8.86 55740.0/
-PLOG/1.000E+02 1.83E+06 1.90 26500.0/ ! fit btw. 500 and 2500 K with MAE of 3.1%, 11.8%
-
-!!! METHYLINDENE-3+H=C10H11(W1) 5.91E+21 -2.50 10260.0
-!!! PLOG/3.947E-02 6.68E+69 -17.84 25440.0/
-!!! PLOG/1.000E+00 3.28E+89 -22.93 42210.0/
-!!! PLOG/1.000E+00 4.09E+54 -13.23 19130.0/ ! fit btw. 500 and 1125 K with MAE of 0.6%, 1.1%
-!!! PLOG/1.000E+01 8.29E+72 -17.55 38600.0/
-!!! PLOG/1.000E+01 1.17E+42 -9.13 15680.0/ ! fit btw. 500 and 1250 K with MAE of 0.9%, 1.7%
-!!! PLOG/1.000E+02 3.48E+62 -14.14 37980.0/
-!!! PLOG/1.000E+02 8.84E+27 -4.59 11440.0/ ! fit btw. 500 and 1500 K with MAE of 1.6%, 2.5%
-
-METHYLINDENE-3+H=>C9H8+CH3 2.29E+26 -3.11 28660.0 !! 3-methylindene+H(P1)=indene+CH3(R1)
-PLOG/3.947E-02 2.41E+53 -11.68 29430.0/
-PLOG/3.947E-02 2.81E+24 -2.78 21540.0/ ! fit btw. 500 and 2500 K with MAE of 1.4%, 2.8%
-PLOG/1.000E+00 1.94E+42 -7.96 30090.0/
-PLOG/1.000E+00 2.99E+76 -16.28 93640.0/ ! fit btw. 500 and 2500 K with MAE of 5.7%, 22.8%
-!!PLOG/1.000E+01 1.25E+40 -7.09 33820.0/
-!!PLOG/1.000E+01 2.35E+169 -49.78 65080.0/ ! fit btw. 500 and 2500 K with MAE of 9.1%, 19.5%
-PLOG/1.000E+01 4.56E+34 -5.58 29860.0/ ! fit btw. 500 and 2500 K with MAE of 16.8%, 42.8%
-PLOG/1.000E+02 1.04E+53 -10.54 48980.0/
-PLOG/1.000E+02 8.69E+13 0.15 19750.0/ ! fit btw. 500 and 2500 K with MAE of 3.4%, 13.4%
-
-METHYLINDENE-3+H=>METHYLINDENE-1+H 2.59E+23 -2.39 30770.0 !! 3-methylindene+H(P1)=1-methylindene+H(P2)
-PLOG/3.947E-02 3.72E+16 -0.74 18110.0/
-PLOG/3.947E-02 3.01E+55 -12.63 33310.0/ ! fit btw. 500 and 2500 K with MAE of 0.8%, 1.7%
-PLOG/1.000E+00 2.74E+37 -6.71 31080.0/
-PLOG/1.000E+00 8.69E+60 -12.26 79400.0/ ! fit btw. 500 and 2500 K with MAE of 4.8%, 19.1%
-PLOG/1.000E+01 5.37E+34 -5.69 34320.0/
-PLOG/1.000E+01 2.30E+06 0.51 7215.0/ ! fit btw. 500 and 2500 K with MAE of 9.1%, 18.0%
-PLOG/1.000E+02 7.90E+51 -10.35 52140.0/
-PLOG/1.000E+02 4.50E+09 1.29 21380.0/ ! fit btw. 500 and 2500 K with MAE of 2.6%, 8.9%
-
-!!! METHYLINDENE-1+H=C10H11(W1) 2.29E+23 -2.91 9452.0
-!!! PLOG/3.947E-02 4.01E+74 -19.30 25450.0/
-!!! PLOG/3.947E-02 0.00E+00 0.00 0.0/ ! fit btw. 500 and 900 K with MAE of 4.0%, 6.7%
-!!! PLOG/1.000E+00 9.16E+96 -25.10 44210.0/
-!!! PLOG/1.000E+00 1.42E+60 -14.85 19820.0/ ! fit btw. 500 and 1125 K with MAE of 0.2%, 0.5%
-!!! PLOG/1.000E+01 3.35E+80 -19.73 41120.0/
-!!! PLOG/1.000E+01 1.50E+42 -9.05 14480.0/ ! fit btw. 500 and 1250 K with MAE of 0.8%, 1.4%
-!!! PLOG/1.000E+02 6.05E+64 -14.74 37490.0/
-!!! PLOG/1.000E+02 3.30E+29 -5.00 10570.0/ ! fit btw. 500 and 1500 K with MAE of 1.6%, 2.6%
-
-METHYLINDENE-1+H=>C9H8+CH3 3.72E+26 -3.12 26710.0 !! ref. 1-methylindene+H(P2)=indene+CH3(R1)
-PLOG/3.947E-02 1.49E+60 -13.74 30310.0/
-PLOG/3.947E-02 1.29E+20 -1.59 14250.0/ ! fit btw. 500 and 2500 K with MAE of 1.0%, 2.4%
-PLOG/1.000E+00 1.08E+42 -7.85 27830.0/
-PLOG/1.000E+00 8.86E+69 -14.52 83020.0/ ! fit btw. 500 and 2500 K with MAE of 5.3%, 21.0%
-!!PLOG/1.000E+01 1.84E+39 -6.81 31160.0/
-!!PLOG/1.000E+01 3.12E+153 -44.95 56280.0/ ! fit btw. 500 and 2500 K with MAE of 9.2%, 19.2%
-PLOG/1.000E+01 2.55E+34 -5.46 27640.0/ ! fit btw. 500 and 2500 K with MAE of 16.1%, 40.2%
-PLOG/1.000E+02 7.14E+53 -10.74 47350.0/
-PLOG/1.000E+02 3.97E+13 0.31 17640.0/ ! fit btw. 500 and 2500 K with MAE of 3.1%, 11.9%
-
-METHYLINDENE-1+H=>METHYLINDENE-3+H 1.00E+24 -2.55 27810.0 !! 1-methylindene+H(P2)=3-methylindene+H(P1)
-PLOG/3.947E-02 1.28E+17 -0.89 15200.0/
-PLOG/3.947E-02 4.83E+55 -12.67 30190.0/ ! fit btw. 500 and 2500 K with MAE of 0.8%, 1.8%
-PLOG/1.000E+00 1.93E+38 -6.95 28240.0/
-PLOG/1.000E+00 3.38E+60 -12.16 75190.0/ ! fit btw. 500 and 2500 K with MAE of 4.8%, 19.0%
-PLOG/1.000E+01 1.55E+35 -5.82 31260.0/
-PLOG/1.000E+01 2.82E+06 0.39 3365.0/ ! fit btw. 500 and 2500 K with MAE of 9.2%, 18.3%
-PLOG/1.000E+02 2.94E+52 -10.51 49140.0/
-PLOG/1.000E+02 1.89E+10 1.12 18470.0/ ! fit btw. 500 and 2500 K with MAE of 2.6%, 9.2%
-
-!!! C9H8+CH3=C10H11(W2) 1.26E+15 -0.83 10880.0
-!!! PLOG/3.947E-02 1.71E+97 -25.73 48000.0/
-!!! PLOG/3.947E-02 1.32E+59 -15.11 23300.0/ ! fit btw. 500 and 1125 K with MAE of 0.6%, 1.0%
-!!! PLOG/1.000E+00 1.70E+82 -20.64 47400.0/
-!!! PLOG/1.000E+00 6.34E+37 -8.17 17320.0/ ! fit btw. 500 and 1250 K with MAE of 1.1%, 1.9%
-!!! PLOG/1.000E+01 1.65E+70 -16.73 45710.0/
-!!! PLOG/1.000E+01 4.89E+27 -4.92 14250.0/ ! fit btw. 500 and 1500 K with MAE of 2.0%, 3.5%
-!!! PLOG/1.000E+02 9.96E+55 -12.32 41860.0/
-!!! PLOG/1.000E+02 1.26E+20 -2.51 11820.0/ ! fit btw. 500 and 1800 K with MAE of 2.6%, 4.6%
-
-
-C9H8+CH3=>METHYLINDENE-2+H 2.28E+11 0.81 31400.0 !! indene+CH3=2-methylindene+H(P3)
-PLOG/3.947E-02 3.30E+41 -8.34 35460.0/
-PLOG/3.947E-02 1.73E+39 -6.89 54820.0/ ! fit btw. 500 and 2500 K with MAE of 3.7%, 13.6%
-!! PLOG/1.000E+00 1.32E+33 -5.55 37410.0/
-!! PLOG/1.000E+00 8.75E+14 -7.59 -16970.0/ ! fit btw. 500 and 2500 K with MAE of 11.2%, 23.1%
-PLOG/1.000E+00 4.86E+29 -4.59 34950.0/ ! fit btw. 500 and 2500 K with MAE of 16.5%, 37.3%
-PLOG/1.000E+01 3.32E+39 -7.18 46870.0/
-PLOG/1.000E+01 5.36E+75 -20.09 46650.0/ ! fit btw. 500 and 2500 K with MAE of 5.9%, 13.7%
-PLOG/1.000E+02 8.97E+34 -5.72 49890.0/
-PLOG/1.000E+02 3.82E+26 -4.67 31710.0/ ! fit btw. 500 and 2500 K with MAE of 7.3%, 14.5%
-
-!!! METHYLINDENE-2+H=C10H11(W2) 1.55E+21 -2.41 8117.0
-!!! PLOG/3.947E-02 1.63E+106 -28.32 45390.0/
-!!! PLOG/3.947E-02 2.99E+68 -17.81 21130.0/ ! fit btw. 500 and 1125 K with MAE of 0.6%, 0.9%
-!!! PLOG/1.000E+00 8.43E+91 -23.35 45800.0/
-!!! PLOG/1.000E+00 2.09E+46 -10.56 15160.0/ ! fit btw. 500 and 1250 K with MAE of 1.1%, 1.9%
-!!! PLOG/1.000E+01 7.79E+78 -19.10 43980.0/
-!!! PLOG/1.000E+01 5.36E+34 -6.83 11650.0/ ! fit btw. 500 and 1500 K with MAE of 2.2%, 3.8%
-!!! PLOG/1.000E+02 4.45E+63 -14.36 39910.0/
-!!! PLOG/1.000E+02 1.45E+26 -4.11 8910.0/ ! fit btw. 500 and 1800 K with MAE of 2.8%, 5.2%
-
-METHYLINDENE-2+H=>C9H8+CH3 6.36E+17 -0.70 24910.0 !! 2-methylindene+H(P3)=indene+CH3
-PLOG/3.947E-02 5.72E+47 -9.79 28890.0/
-PLOG/3.947E-02 6.72E+45 -8.43 48710.0/ ! fit btw. 500 and 2500 K with MAE of 3.7%, 14.0%
-!!PLOG/1.000E+00 4.06E+39 -7.07 30950.0/
-!!PLOG/1.000E+00 2.46E+21 -9.10 -23500.0/ ! fit btw. 500 and 2500 K with MAE of 11.4%, 23.4%
-PLOG/1.000E+00 1.35E+36 -6.10 28460.0/ ! fit btw. 500 and 2500 K with MAE of 16.7%, 37.9%
-PLOG/1.000E+01 8.95E+45 -8.68 40370.0/
-PLOG/1.000E+01 1.06E+83 -21.87 40400.0/ ! fit btw. 500 and 2500 K with MAE of 6.0%, 14.0%
-PLOG/1.000E+02 1.76E+41 -7.19 43270.0/
-PLOG/1.000E+02 2.36E+33 -6.29 25280.0/ ! fit btw. 500 and 2500 K with MAE of 7.3%, 14.4%
-
-CH2-1-INDAN-3-YL=A2+H 3.71E+34 -5.53 65410.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-PLOG/3.947E-02 1.58E+82 -20.88 68560.0/
-PLOG/3.947E-02 7.79E+61 -15.43 54630.0/ ! fit btw. 500 and 1125 K with MAE of 0.5%, 0.7%
-PLOG/1.000E+00 3.26E+81 -20.00 75860.0/
-PLOG/1.000E+00 5.54E+59 -14.30 59600.0/ ! fit btw. 500 and 1375 K with MAE of 1.1%, 2.8%
-PLOG/1.000E+01 7.89E+77 -18.38 82580.0/
-PLOG/1.000E+01 4.36E+52 -11.77 62710.0/ ! fit btw. 500 and 1500 K with MAE of 3.1%, 7.4%
-PLOG/1.000E+02 6.68E+38 -6.73 68320.0/
-PLOG/1.000E+02 2.25E+08 -2.14 26530.0/ ! fit btw. 500 and 1800 K with MAE of 16.9%, 29.7%
-
-CH2-1-INDAN-3-YL=BENZOFULVENE+H 2.94E+20 -1.81 44010.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-PLOG/3.947E-02 1.99E+82 -20.58 72030.0/
-PLOG/3.947E-02 5.85E+52 -12.42 52320.0/ ! fit btw. 500 and 1125 K with MAE of 0.6%, 1.2%
-PLOG/1.000E+00 3.00E+76 -18.30 75050.0/
-PLOG/1.000E+00 4.85E+41 -8.69 49980.0/ ! fit btw. 500 and 1375 K with MAE of 0.7%, 1.6%
-PLOG/1.000E+01 9.72E+65 -14.93 73220.0/
-PLOG/1.000E+01 1.51E+31 -5.32 46730.0/ ! fit btw. 500 and 1500 K with MAE of 1.4%, 2.5%
-PLOG/1.000E+02 3.48E+53 -11.11 69310.0/
-PLOG/1.000E+02 1.02E+25 -3.35 44770.0/ ! fit btw. 500 and 1800 K with MAE of 1.7%, 3.3%
-
-CH2-1-INDAN-2-YL=A2+H 5.43E+42 -7.62 85780.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-PLOG/3.947E-02 5.76E+97 -24.96 87330.0/
-PLOG/3.947E-02 2.19E+73 -19.16 66400.0/ ! fit btw. 500 and 1250 K with MAE of 4.9%, 14.9%
-!!PLOG/1.000E+00 1.32E+79 -18.86 87240.0/
-!!PLOG/1.000E+00 3.34E+43 -68.53 -301400.0/ ! fit btw. 500 and 1500 K with MAE of 11.6%, 34.8%
-PLOG/1.000E+00 3.83E+70 -16.39 82190.0/ ! fit btw. 500 and 1500 K with MAE of 20.3%, 37.2%
-!!PLOG/1.000E+01 9.97E+140 -36.34 134000.0/
-!!PLOG/1.000E+01 6.95E+37 -6.51 73590.0/ ! fit btw. 500 and 1650 K with MAE of 8.9%, 30.5%
-PLOG/1.000E+01 4.66E+57 -12.19 84280.0/ ! fit btw. 500 and 1650 K with MAE of 28.1%, 55.7%
-PLOG/1.000E+02 1.93E+55 -12.61 82930.0/
-PLOG/1.000E+02 1.09E+76 -17.02 108500.0/ ! fit btw. 500 and 2000 K with MAE of 18.2%, 85.4%
-
-CH2-1-INDAN-2-YL=BENZOFULVENE+H 2.15E+21 -2.00 47790.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-!!PLOG/3.947E-02 2.55E+126 -33.35 100600.0/
-!!PLOG/3.947E-02 3.18E+42 -8.87 53640.0/ ! fit btw. 500 and 1250 K with MAE of 0.8%, 1.6%
-PLOG/3.947E-02 1.75E+51 -11.30 58810.0/ ! fit btw. 500 and 1250 K with MAE of 14.4%, 24.1%
-PLOG/1.000E+00 8.03E+92 -22.86 90070.0/
-PLOG/1.000E+00 8.05E+34 -6.43 51360.0/ ! fit btw. 500 and 1500 K with MAE of 1.8%, 3.0%
-PLOG/1.000E+01 2.19E+64 -14.29 76860.0/
-PLOG/1.000E+01 9.87E+33 -6.13 51110.0/ ! fit btw. 500 and 1650 K with MAE of 2.1%, 3.9%
-PLOG/1.000E+02 5.13E+53 -11.03 73750.0/
-PLOG/1.000E+02 4.01E+26 -3.78 48710.0/ ! fit btw. 500 and 2000 K with MAE of 2.4%, 4.5%
-
-METHYLINDENYL-2=A2+H 9.44E+30 -4.61 84230.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-PLOG/3.947E-02 6.49E+61 -13.80 95790.0/
-PLOG/3.947E-02 8.45E+52 -12.38 78580.0/ ! fit btw. 500 and 1800 K with MAE of 7.7%, 20.2%
-PLOG/1.000E+00 8.35E+97 -23.39 134400.0/
-PLOG/1.000E+00 6.81E+34 -6.25 76330.0/ ! fit btw. 500 and 2250 K with MAE of 4.2%, 7.2%
-PLOG/1.000E+01 4.16E+41 -7.79 86810.0/
-PLOG/1.000E+01 1.72E+34 -6.24 77790.0/ ! fit btw. 500 and 2500 K with MAE of 5.6%, 11.4%
-PLOG/1.000E+02 4.21E+46 -8.95 96470.0/
-PLOG/1.000E+02 3.38E+28 -4.54 78560.0/ ! fit btw. 500 and 2500 K with MAE of 3.8%, 11.2%
-
-METHYLINDENYL-2=BENZOFULVENE+H 2.34E+13 0.50 81210.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-PLOG/3.947E-02 7.72E+35 -6.80 82710.0/
-PLOG/3.947E-02 1.97E+92 -22.30 124800.0/ ! fit btw. 500 and 1800 K with MAE of 7.8%, 17.1%
-PLOG/1.000E+00 7.52E+23 -3.21 78090.0/
-PLOG/1.000E+00 1.68E+78 -17.85 123300.0/ ! fit btw. 500 and 2250 K with MAE of 10.3%, 19.8%
-PLOG/1.000E+01 3.81E+45 -8.57 102300.0/
-PLOG/1.000E+01 2.31E+38 -7.79 84080.0/ ! fit btw. 500 and 2500 K with MAE of 14.2%, 46.4%
-PLOG/1.000E+02 3.33E+33 -5.06 97760.0/
-PLOG/1.000E+02 5.67E+25 -3.80 82580.0/ ! fit btw. 500 and 2500 K with MAE of 9.6%, 36.7%
-DUPLICATE
-
-!!! BENZOFULVENE+H=C10H9(W101) 5.57E+18 -1.28 5738.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-!!! PLOG/3.947E-02 1.63E+49 -10.56 18750.0/
-!!! PLOG/3.947E-02 2.96E+35 -8.88 -2568.0/ ! fit btw. 500 and 1500 K with MAE of 14.8%, 47.5%
-!!! PLOG/1.000E+00 1.31E+03 3.44 -1094.0/
-!!! PLOG/1.000E+00 -5.29E+31 -4.28 27780.0/ ! fit btw. 500 and 1800 K with MAE of 1.5%, 2.7%
-!!! PLOG/1.000E+01 3.49E+03 3.30 -1000.0/
-!!! PLOG/1.000E+01 -6.31E+24 -2.31 24490.0/ ! fit btw. 500 and 2000 K with MAE of 2.3%, 3.7%
-!!! PLOG/1.000E+02 3.46E+63 -13.62 44500.0/
-!!! PLOG/1.000E+02 3.06E+23 -2.85 6768.0/ ! fit btw. 500 and 2250 K with MAE of 5.1%, 9.5%
-
-
-!!! BENZOFULVENE+H=C10H9(W102) 1.13E+19 -1.51 6197.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-!!! PLOG/3.947E-02 4.73E+88 -22.58 38350.0/
-!!! PLOG/3.947E-02 9.18E+55 -13.51 16460.0/ ! fit btw. 500 and 1125 K with MAE of 0.7%, 1.5%
-!!! PLOG/1.000E+00 3.42E+82 -20.17 41590.0/
-!!! PLOG/1.000E+00 2.99E+42 -9.05 13090.0/ ! fit btw. 500 and 1375 K with MAE of 1.4%, 2.3%
-!!! PLOG/1.000E+01 3.03E+69 -16.03 38630.0/
-!!! PLOG/1.000E+01 2.45E+30 -5.20 9218.0/ ! fit btw. 500 and 1500 K with MAE of 1.9%, 3.2%
-!!! PLOG/1.000E+02 8.70E+52 -11.01 32160.0/
-!!! PLOG/1.000E+02 3.43E+26 -3.96 8026.0/ ! fit btw. 500 and 1800 K with MAE of 2.4%, 4.1%
-
-
-!!! BENZOFULVENE+H=C10H9(W119) 9.93E+17 -1.16 5650.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-!!! PLOG/3.947E-02 8.02E+15 -3.36 -12180.0/
-!!! PLOG/3.947E-02 1.45E+56 -12.85 21300.0/ ! fit btw. 500 and 1250 K with MAE of 6.0%, 10.8%
-!!! PLOG/1.000E+00 2.07E+126 -32.76 69120.0/
-!!! PLOG/1.000E+00 1.16E+27 -4.11 8016.0/ ! fit btw. 500 and 1500 K with MAE of 3.0%, 6.9%
-!!! PLOG/1.000E+01 5.77E+49 -10.24 27130.0/
-!!! PLOG/1.000E+01 2.48E+29 -4.91 8395.0/ ! fit btw. 500 and 1650 K with MAE of 2.8%, 10.4%
-!!! PLOG/1.000E+02 1.38E+17 -0.98 4662.0/
-!!! PLOG/1.000E+02 3.18E+82 -19.33 54680.0/ ! fit btw. 500 and 2000 K with MAE of 2.9%, 8.1%
-
-!!! BENZOFULVENE+H=A2+H 1.67E+28 -3.53 30080.0 !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-!!! !!PLOG/3.947E-02 2.00E+34 -5.59 21730.0/
-!!! !!PLOG/3.947E-02 1.85E+155 -44.83 54340.0/ ! fit btw. 500 and 2500 K with MAE of 4.3%, 9.4%
-!!! PLOG/3.947E-02 1.66E+25 -3.06 14940.0/ ! fit btw. 500 and 2500 K with MAE of 17.1%, 45.8%
-!!! PLOG/1.000E+00 6.25E+40 -7.26 30950.0/
-!!! PLOG/1.000E+00 1.23E+48 -10.27 24860.0/ ! fit btw. 500 and 2500 K with MAE of 2.8%, 4.5%
-!!! PLOG/1.000E+01 7.34E+35 -5.85 28980.0/
-!!! PLOG/1.000E+01 2.66E+26 -3.77 19320.0/ ! fit btw. 500 and 2500 K with MAE of 2.6%, 6.3%
-!!! PLOG/1.000E+02 7.52E+41 -7.32 40700.0/
-!!! PLOG/1.000E+02 5.21E+25 -3.49 24160.0/ ! fit btw. 500 and 2500 K with MAE of 3.5%, 15.6%
-
-A1-+C3H3=A1CH2CCH 9.64E+19 -1.940 2460 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-!! PLOG / 3.95E-02 3.06E+103 -25.800 57400 / !!
-!! PLOG / 3.95E-02 2.67E+48 -10.700 12800 / !!
-!! PLOG / 1.00E+00 1.89E+81 -19.100 49100 / !!
-!! PLOG / 1.00E+00 2.84E+32 -5.750 7070 / !!
-!! PLOG / 1.00E+01 1.00E+76 -17.300 50400 / !!
-!! PLOG / 1.00E+01 3.32E+27 -4.200 5390 / !!
-!! PLOG / 1.00E+02 3.09E+52 -10.700 34800 / !!
-!! PLOG / 1.00E+02 1.45E+20 -1.940 2460 / !!
-PLOG / 3.95E-02 2.142E+103 -25.800 57400 / !! A*0.7
-PLOG / 3.95E-02 1.869E+48 -10.700 12800 / !! A*0.7
-PLOG / 1.00E+00 1.323E+81 -19.100 49100 / !! A*0.7
-PLOG / 1.00E+00 1.988E+32 -5.750 7070 / !! A*0.7
-PLOG / 1.00E+01 7.000E+75 -17.300 50400 / !! A*0.7
-PLOG / 1.00E+01 2.324E+27 -4.200 5390 / !! A*0.7
-PLOG / 1.00E+02 2.163E+52 -10.700 34800 / !! A*0.7
-PLOG / 1.00E+02 1.015E+20 -1.940 2460 / !! A*0.7
-
-A1-+C3H3=A1CHCCH2 9.64E+19 -1.940 2460 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-!! PLOG / 3.95E-02 1.06E+106 -26.600 57900 / !!
-!! PLOG / 3.95E-02 3.23E+51 -11.700 14100 / !!
-!! PLOG / 1.00E+00 4.31E+96 -23.400 60400 / !!
-!! PLOG / 1.00E+00 2.49E+39 -7.890 10100 / !!
-!! PLOG / 1.00E+01 4.05E+87 -20.500 59600 / !!
-!! PLOG / 1.00E+01 8.96E+32 -5.870 7880 / !!
-!! PLOG / 1.00E+02 7.97E+66 -14.600 47400 / !!
-!! PLOG / 1.00E+02 9.27E+23 -3.120 4320 / !!
-PLOG / 3.95E-02 7.420E+105 -26.600 57900 / !! A*0.7
-PLOG / 3.95E-02 2.261E+51 -11.700 14100 / !! A*0.7
-PLOG / 1.00E+00 3.017E+96 -23.400 60400 / !! A*0.7
-PLOG / 1.00E+00 1.743E+39 -7.890 10100 / !! A*0.7
-PLOG / 1.00E+01 2.835E+87 -20.500 59600 / !! A*0.7
-PLOG / 1.00E+01 6.272E+32 -5.870 7880 / !! A*0.7
-PLOG / 1.00E+02 5.579E+66 -14.600 47400 / !! A*0.7
-PLOG / 1.00E+02 6.489E+23 -3.120 4320 / !! A*0.7
-
-A1-+C3H3=C9H8 9.64E+49 -9.820 53600 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 1.86E+59 -1.44E+01 2.52E+04 /
-PLOG / 3.95E-02 3.32E+112 -2.89E+01 6.67E+04 /
-PLOG / 1.00E+00 1.18E+36 -7.31E+00 1.93E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+00 1.08E+104 -2.57E+01 7.47E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+01 2.18E+13 -7.42E-01 9.23E+03 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+01 9.75E+87 -2.08E+01 7.30E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+02 4.25E-05 4.51E+00 3.58E+03 /
-PLOG / 1.00E+02 2.48E+58 -1.23E+01 6.00E+04 /
-
-A1-+C3H3=C9H7+H 2.19E+49 -9.000 74300 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 4.12E+75 -17.20 54800 / !! REFIT FROM LLNL 1.2
-PLOG / 3.95E-02 1.67E+30 -4.790 21600 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+00 1.20E+15 -0.493 20100 / !!
-PLOG / 1.00E+00 8.58E+79 -18.000 72300 / !!
-PLOG / 1.00E+01 5.41E-05 5.080 14900 / !!
-PLOG / 1.00E+01 1.24E+73 -15.800 80000 / !!
-PLOG / 1.00E+02 4.06E-26 11.100 8430 / !!
-PLOG / 1.00E+02 2.19E+49 -9.000 74300 / !!
-
-A1-+C3H3=A1CHCCH+H 5.97E-23 10.400 4720 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 7.41E+48 -9.750 41400 / !!
-PLOG / 3.95E-02 1.25E+56 -13.700 29400 / !!500-2000K
-PLOG / 1.00E+00 3.90E+06 1.820 15400 / !!
-PLOG / 1.00E+00 4.66E+59 -12.500 58800 / !!500-2000K
-PLOG / 1.00E+01 5.69E-03 4.360 13200 / !!
-PLOG / 1.00E+01 5.00E+55 -11.200 63600 / !!500-2000K
-PLOG / 1.00E+02 9.21E-11 -0.092 36303 /
-PLOG / 1.00E+02 8.65E-23 10.436 7597 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=5%, MEAN=6%, MAX=82% @500K
-!REFIT!PLOG / 1.00E+02 -4.25E-12 6.980 8630 / !!
-!REFIT!PLOG / 1.00E+02 5.97E-23 10.400 4720 / !!500-2000K
-
-A1-+C3H3=A1CCCH2+H 7.59E+50 -9.790 63700 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-!! PLOG / 3.95E-02 6.26E+66 -14.600 52100 / !!
-!! PLOG / 3.95E-02 1.62E+13 0.269 14400 / !!
-!! PLOG / 1.00E+00 2.72E+08 1.510 14500 / !!
-!! PLOG / 1.00E+00 1.82E+62 -13.000 59100 / !!
-!! PLOG / 1.00E+01 8.31E-02 4.260 12000 / !!
-!! PLOG / 1.00E+01 1.57E+57 -11.400 63000 / !!
-!! PLOG / 1.00E+02 9.46E+37 -9.620 18100 / !!
-!! PLOG / 1.00E+02 7.59E+50 -9.790 63700 / !!
-PLOG / 3.95E-02 8.138E+66 -14.600 52100 / !! A*1.3
-PLOG / 3.95E-02 2.106E+13 0.269 14400 / !! A*1.3
-PLOG / 1.00E+00 3.536E+08 1.510 14500 / !! A*1.3
-PLOG / 1.00E+00 2.366E+62 -13.000 59100 / !! A*1.3
-PLOG / 1.00E+01 1.080E-01 4.260 12000 / !! A*1.3
-PLOG / 1.00E+01 2.041E+57 -11.400 63000 / !! A*1.3
-PLOG / 1.00E+02 1.230E+38 -9.620 18100 / !! A*1.3
-PLOG / 1.00E+02 9.867E+50 -9.790 63700 / !! A*1.3
-
-A1CH2CCH=C9H8 2.19E+49 -9.004 74340 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 9.24E+112 -28.800 129000 / !!
-PLOG / 3.95E-02 2.13E+51 -11.900 79900 / !!
-PLOG / 1.00E+00 1.16E+101 -24.800 130000 / !!
-PLOG / 1.00E+00 3.53E+37 -7.560 75400 / !!
-PLOG / 1.00E+01 3.61E+89 -21.200 129000 / !!
-PLOG / 1.00E+01 1.11E+30 -5.210 72700 / !!
-PLOG / 1.00E+02 6.02E+58 -12.500 107000 / !!
-PLOG / 1.00E+02 3.87E+20 -2.330 68800 / !!
-
-A1CH2CCH=C9H7+H 1.13E+43 -8.830 91700 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 7.21E+32 -5.880 85500 / !!
-PLOG / 3.95E-02 5.88E+100 -24.500 137000 / !!
-PLOG / 1.00E+00 1.45E+14 -0.312 80400 / !!
-PLOG / 1.00E+00 1.48E+92 -21.500 144000 / !!
-PLOG / 1.00E+01 2.72E+03 2.800 77400 / !!
-PLOG / 1.00E+01 2.63E+82 -18.500 147000 / !!
-PLOG / 1.00E+02 1.14E+33 -4.700 115000 / !!
-PLOG / 1.00E+02 5.51E-18 8.860 69900 / !!
-
-A1CH2CCH=A1CHCCH+H 4.03E+22 -2.450 84300 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 8.23E+99 -24.400 138000 / !!
-PLOG / 3.95E-02 1.13E+43 -8.830 91700 / !!
-PLOG / 1.00E+00 3.28E+82 -19.0 1.33E+05 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+00 8.41E+31 -5.33 8.79E+04 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+01 9.30E+77 -17.500 134000 / !!
-PLOG / 1.00E+01 1.61E+29 -4.460 87000 / !!
-PLOG / 1.00E+02 3.82E+52 -10.400 116000 / !!
-PLOG / 1.00E+02 4.03E+22 -2.450 84300 / !!
-
-A1CHCCH2=C9H8 2.17E+31 -5.050 78000 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 2.16E+113 -28.700 129000 / !!
-PLOG / 3.95E-02 4.12E+50 -11.600 79200 / !!
-PLOG / 1.00E+00 4.85E+101 -24.900 131000 / !!
-PLOG / 1.00E+00 9.35E+37 -7.580 75000 / !!
-PLOG / 1.00E+01 2.91E+02 2.080 51200 / !!
-PLOG / 1.00E+01 9.81E+43 -8.730 85200 / !!
-PLOG / 1.00E+02 2.40E+91 -2.12E+01 1.40E+05 / !! REFIT FROM LLNL 1.2
-PLOG / 1.00E+02 7.38E+35 -6.57E+00 7.81E+04 / !! REFIT FROM LLNL 1.2
-!!PLOG / 1.00E+02 2.17E+31 -5.050 78000 / !! bad activation energy
-!!PLOG / 1.00E+02 1.81E-03 -6.110 -10100 / !!
-
-A1CHCCH2=C9H7+H 4.10E-19 9.450 68800 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 1.68E+29 -4.660 85300 / !!
-PLOG / 3.95E-02 6.56E+102 -24.800 141000 / !!500-2000K
-PLOG / 1.00E+00 1.58E+15 -0.518 81600 / !!
-PLOG / 1.00E+00 1.55E+95 -22.300 147000 / !!500-2000K
-PLOG / 1.00E+01 1.44E+05 2.380 78800 / !!
-PLOG / 1.00E+01 6.14E+84 -19.100 149000 / !!500-2000K
-PLOG / 1.00E+02 7.08E+51 -11.156 111063 /
-PLOG / 1.00E+02 7.61E-09 6.741 81645 / !REFIT, 500-2000K; REFIT ABS ERROR: MEDIAN=2%, MEAN=21%, MAX=1354% @500K
-!REFIT!PLOG / 1.00E+02 -6.04E-09 6.260 72400 / !!
-!REFIT!PLOG / 1.00E+02 4.10E-19 9.450 68800 / !!500-2000K
-
-A1CHCCH2=A1CHCCH+H 5.94E+26 -3.380 68800 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 6.00E+102 -24.900 143000 / !!
-PLOG / 3.95E-02 2.06E+46 -9.490 96900 / !!
-PLOG / 1.00E+00 1.13E+95 -22.300 144000 / !!
-PLOG / 1.00E+00 1.01E+39 -7.160 94500 / !!
-PLOG / 1.00E+01 2.15E+85 -19.400 141000 / !!
-PLOG / 1.00E+01 6.34E+33 -5.530 92700 / !!
-PLOG / 1.00E+02 8.68E+61 -12.700 126000 / !!
-PLOG / 1.00E+02 5.94E+26 -3.380 89900 / !!
-
-A1CHCCH2=A1CCCH2+H 1.35E+26 -3.340 92800 !! ref. Morozov, Mebel, Phys. Chem. Chem. Phys., 2020,22, 6868-6880
-PLOG / 3.95E-02 1.61E+103 -25.200 145000 / !!
-PLOG / 3.95E-02 8.83E+47 -10.200 101000 / !!
-PLOG / 1.00E+00 1.68E+95 -22.600 147000 / !!
-PLOG / 1.00E+00 7.78E+39 -7.610 98000 / !!
-PLOG / 1.00E+01 9.90E+86 -20.000 146000 / !!
-PLOG / 1.00E+01 9.34E+33 -5.750 95900 / !!
-PLOG / 1.00E+02 3.34E+65 -13.900 132000 / !!
-PLOG / 1.00E+02 1.35E+26 -3.340 92800 / !!
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! CHU BEGIN !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-! Reaction index: Chemkin #1; RMG #1
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2B(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.029e+01 -2.068e+00 -4.240e-01 1.113e-04 /
- CHEB/ 1.636e+01 2.740e+00 -2.412e-01 -2.832e-02 /
- CHEB/ -1.400e-02 1.460e+00 -3.891e-02 -5.772e-02 /
- CHEB/ -6.795e-01 6.879e-01 7.655e-02 -2.549e-02 /
- CHEB/ -5.787e-01 2.242e-01 8.665e-02 -6.213e-03 /
- CHEB/ -2.778e-01 1.865e-02 5.727e-02 2.587e-03 /
-
-! Reaction index: Chemkin #2; RMG #2
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-1(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.001e+00 1.147e+00 -2.239e-01 7.149e-03 /
- CHEB/ 6.021e+00 1.518e+00 -1.587e-01 -3.625e-02 /
- CHEB/ -9.654e-01 8.156e-01 2.107e-02 -4.523e-02 /
- CHEB/ -5.651e-01 3.241e-01 9.121e-02 -2.267e-02 /
- CHEB/ -2.850e-01 7.329e-02 8.267e-02 3.019e-03 /
- CHEB/ -1.304e-01 -2.282e-02 5.123e-02 1.492e-02 /
-
-! Reaction index: Chemkin #3; RMG #3
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.820e+00 -3.169e+00 -5.749e-01 8.244e-03 /
- CHEB/ 1.542e+01 3.684e+00 -3.113e-01 -7.307e-02 /
- CHEB/ 3.467e-01 1.660e+00 7.971e-02 -7.548e-02 /
- CHEB/ -6.479e-01 6.617e-01 1.400e-01 -1.057e-02 /
- CHEB/ -6.761e-01 2.177e-01 9.235e-02 5.510e-03 /
- CHEB/ -3.301e-01 7.589e-03 5.664e-02 3.292e-03 /
-
-! Reaction index: Chemkin #4; RMG #4
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.383e+00 1.131e+00 -1.838e-01 -3.519e-03 /
- CHEB/ 1.204e+00 1.744e+00 -1.910e-01 -3.723e-02 /
- CHEB/ -7.958e-01 8.284e-01 4.573e-02 -4.364e-02 /
- CHEB/ -4.690e-01 2.175e-01 1.134e-01 -9.490e-03 /
- CHEB/ -1.780e-01 -1.521e-02 7.613e-02 1.432e-02 /
- CHEB/ -6.810e-02 -5.539e-02 3.212e-02 1.575e-02 /
-
-! Reaction index: Chemkin #5; RMG #5
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.429e+00 -2.885e+00 -6.195e-01 9.846e-03 /
- CHEB/ 1.290e+01 3.687e+00 -2.184e-01 -8.898e-02 /
- CHEB/ 3.268e-01 1.558e+00 1.111e-01 -4.955e-02 /
- CHEB/ -6.952e-01 6.619e-01 1.194e-01 -2.585e-03 /
- CHEB/ -6.668e-01 1.806e-01 9.446e-02 -1.030e-03 /
- CHEB/ -2.871e-01 -3.926e-02 5.293e-02 3.223e-03 /
-
-! Reaction index: Chemkin #6; RMG #6
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.834e+00 -3.074e-01 -3.036e-01 9.257e-03 /
- CHEB/ 1.679e+01 2.390e+00 -2.246e-01 -6.747e-02 /
- CHEB/ -9.715e-01 1.148e+00 5.891e-02 -5.062e-02 /
- CHEB/ -6.828e-01 4.004e-01 1.140e-01 -7.063e-03 /
- CHEB/ -3.415e-01 7.761e-02 8.353e-02 9.317e-03 /
- CHEB/ -1.557e-01 -2.084e-02 4.533e-02 9.927e-03 /
-
-! Reaction index: Chemkin #7; RMG #7
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.219e+00 -6.427e-01 -3.704e-01 -8.083e-03 /
- CHEB/ 1.460e+01 1.988e+00 -1.782e-01 -1.342e-02 /
- CHEB/ -1.502e-01 1.025e+00 -6.660e-02 -5.111e-02 /
- CHEB/ -5.226e-01 5.317e-01 3.544e-02 -2.868e-02 /
- CHEB/ -3.972e-01 2.192e-01 6.015e-02 -1.237e-02 /
- CHEB/ -1.800e-01 5.730e-02 5.458e-02 -5.355e-03 /
-
-! Reaction index: Chemkin #8; RMG #8
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.276e+00 8.954e-01 -1.787e-01 3.175e-03 /
- CHEB/ 5.861e+00 1.368e+00 -2.022e-01 -2.110e-02 /
- CHEB/ -1.597e-01 7.601e-01 -3.205e-02 -3.193e-02 /
- CHEB/ -6.105e-01 3.633e-01 3.980e-02 -2.498e-02 /
- CHEB/ -2.661e-01 1.431e-01 5.394e-02 -1.015e-02 /
- CHEB/ -1.352e-01 3.758e-02 4.308e-02 7.561e-04 /
-
-! Reaction index: Chemkin #9; RMG #9
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.198e+01 -3.506e+00 -5.256e-01 8.036e-03 /
- CHEB/ 1.759e+01 3.475e+00 -3.515e-01 -4.831e-02 /
- CHEB/ 2.971e-01 1.825e+00 -3.130e-02 -7.760e-02 /
- CHEB/ -6.639e-01 7.851e-01 1.171e-01 -3.686e-02 /
- CHEB/ -6.407e-01 2.154e-01 1.174e-01 -7.444e-03 /
- CHEB/ -3.055e-01 1.422e-03 6.514e-02 6.602e-03 /
-
-! Reaction index: Chemkin #10; RMG #10
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.680e+00 -6.333e-01 -2.938e-01 1.297e-02 /
- CHEB/ 1.465e+01 1.823e+00 -2.495e-01 -3.551e-02 /
- CHEB/ -9.731e-02 1.045e+00 -5.002e-02 -4.400e-02 /
- CHEB/ -5.516e-01 5.350e-01 2.888e-02 -2.503e-02 /
- CHEB/ -4.238e-01 2.426e-01 4.773e-02 -1.070e-02 /
- CHEB/ -2.051e-01 8.793e-02 4.432e-02 -4.293e-03 /
-
-! Reaction index: Chemkin #11; RMG #11
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.658e+01 -1.861e+00 -4.568e-01 2.534e-03 /
- CHEB/ 2.098e+01 2.838e+00 -2.611e-01 -4.655e-02 /
- CHEB/ 3.586e-01 1.431e+00 -2.060e-03 -6.194e-02 /
- CHEB/ -5.812e-01 6.094e-01 1.094e-01 -2.682e-02 /
- CHEB/ -5.212e-01 1.883e-01 1.010e-01 -4.705e-03 /
- CHEB/ -2.779e-01 3.106e-02 6.035e-02 5.308e-03 /
-
-! Reaction index: Chemkin #12; RMG #12
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.729e+01 -4.904e+00 -6.324e-01 2.073e-02 /
- CHEB/ 2.233e+01 4.116e+00 -4.135e-01 -7.243e-02 /
- CHEB/ 6.682e-01 2.088e+00 1.659e-03 -8.586e-02 /
- CHEB/ -7.008e-01 8.328e-01 1.467e-01 -3.403e-02 /
- CHEB/ -7.061e-01 2.190e-01 1.234e-01 -9.440e-04 /
- CHEB/ -3.221e-01 3.010e-02 5.299e-02 9.428e-03 /
-
-! Reaction index: Chemkin #13; RMG #13
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.180e+01 -2.105e+00 -4.389e-01 6.765e-03 /
- CHEB/ 1.883e+01 2.558e+00 -2.896e-01 -3.735e-02 /
- CHEB/ 2.806e-01 1.376e+00 -6.952e-02 -6.154e-02 /
- CHEB/ -5.555e-01 6.816e-01 5.606e-02 -3.533e-02 /
- CHEB/ -4.419e-01 2.781e-01 8.268e-02 -1.665e-02 /
- CHEB/ -2.077e-01 8.407e-02 6.284e-02 -4.487e-03 /
-
-! Reaction index: Chemkin #14; RMG #14
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.664e+00 1.042e+00 -3.124e-01 -1.291e-02 /
- CHEB/ 1.534e+00 1.588e+00 -6.668e-02 -8.494e-03 /
- CHEB/ 8.401e-03 6.503e-01 -6.707e-03 -4.433e-02 /
- CHEB/ -3.487e-01 3.006e-01 6.498e-02 -2.090e-02 /
- CHEB/ -2.817e-01 8.875e-02 6.295e-02 9.052e-05 /
- CHEB/ -1.136e-01 -1.859e-03 4.127e-02 5.118e-03 /
-
-! Reaction index: Chemkin #15; RMG #15
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.480e+00 1.039e+00 -1.759e-01 3.321e-03 /
- CHEB/ 1.082e+01 1.582e+00 -1.694e-01 -2.769e-02 /
- CHEB/ -1.079e+00 8.995e-01 2.099e-03 -3.416e-02 /
- CHEB/ -6.463e-01 3.645e-01 8.857e-02 -2.341e-02 /
- CHEB/ -3.194e-01 6.854e-02 9.124e-02 -1.554e-03 /
- CHEB/ -1.348e-01 -4.619e-02 5.724e-02 1.446e-02 /
-
-! Reaction index: Chemkin #16; RMG #16
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.660e-01 1.658e-01 -3.762e-01 1.717e-02 /
- CHEB/ 8.408e+00 2.515e+00 -8.859e-02 -8.490e-02 /
- CHEB/ -1.024e+00 1.007e+00 1.311e-01 -2.342e-02 /
- CHEB/ -5.212e-01 2.695e-01 1.240e-01 4.910e-03 /
- CHEB/ -2.450e-01 3.611e-03 7.524e-02 9.138e-03 /
- CHEB/ -1.466e-01 -6.465e-02 3.671e-02 1.247e-02 /
-
-! Reaction index: Chemkin #17; RMG #17
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.991e+00 8.482e-01 -1.879e-01 1.739e-02 /
- CHEB/ 8.401e-01 7.443e-01 -1.020e-02 -3.945e-02 /
- CHEB/ -2.389e-01 2.894e-01 7.360e-02 -2.375e-02 /
- CHEB/ -1.833e-01 8.114e-02 6.256e-02 2.700e-03 /
- CHEB/ -1.149e-01 1.214e-02 3.090e-02 1.356e-02 /
- CHEB/ -7.017e-02 -3.629e-03 9.790e-03 1.167e-02 /
-
-! Reaction index: Chemkin #18; RMG #18
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=A2C2H2A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.788e-01 -3.611e+00 -4.844e-01 1.339e-02 /
- CHEB/ 7.616e+00 2.988e+00 -2.228e-01 -6.390e-02 /
- CHEB/ 9.185e-01 1.462e+00 5.026e-02 -6.400e-02 /
- CHEB/ -3.412e-01 5.465e-01 1.356e-01 -2.260e-02 /
- CHEB/ -4.611e-01 8.358e-02 1.131e-01 -6.722e-05 /
- CHEB/ -2.084e-01 -6.014e-02 5.527e-02 7.988e-03 /
-
-! Reaction index: Chemkin #19; RMG #19
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-1(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.260e+00 -3.138e+00 -5.812e-01 9.401e-03 /
- CHEB/ 1.500e+01 3.692e+00 -3.040e-01 -7.641e-02 /
- CHEB/ 2.223e-01 1.662e+00 8.606e-02 -7.550e-02 /
- CHEB/ -7.262e-01 6.704e-01 1.392e-01 -1.040e-02 /
- CHEB/ -6.271e-01 2.107e-01 9.466e-02 4.967e-03 /
- CHEB/ -2.865e-01 -6.923e-03 5.757e-02 4.273e-03 /
-
-! Reaction index: Chemkin #20; RMG #20
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.773e+00 7.575e-01 -1.065e-01 -3.962e-03 /
- CHEB/ 6.650e+00 1.347e+00 -1.610e-01 -1.576e-02 /
- CHEB/ -1.063e+00 9.492e-01 -5.184e-02 -2.653e-02 /
- CHEB/ -7.467e-01 5.308e-01 3.395e-02 -2.338e-02 /
- CHEB/ -4.445e-01 2.279e-01 6.274e-02 -8.255e-03 /
- CHEB/ -2.363e-01 6.031e-02 5.280e-02 5.482e-03 /
-
-! Reaction index: Chemkin #21; RMG #21
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.036e+01 -2.782e+00 -6.664e-01 -1.211e-02 /
- CHEB/ 1.619e+01 3.339e+00 -1.103e-01 -7.500e-02 /
- CHEB/ 3.662e-02 1.540e+00 3.576e-02 -3.262e-02 /
- CHEB/ -6.861e-01 6.735e-01 8.606e-02 -8.307e-03 /
- CHEB/ -5.844e-01 2.123e-01 7.995e-02 -4.199e-03 /
- CHEB/ -2.800e-01 1.516e-02 5.251e-02 3.096e-04 /
-
-! Reaction index: Chemkin #22; RMG #22
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.862e+00 8.994e-01 -1.175e-01 -2.034e-03 /
- CHEB/ 4.498e+00 1.524e+00 -1.475e-01 -1.922e-02 /
- CHEB/ -1.188e+00 9.554e-01 -1.956e-03 -3.021e-02 /
- CHEB/ -7.717e-01 4.580e-01 6.978e-02 -1.554e-02 /
- CHEB/ -4.257e-01 1.536e-01 6.813e-02 4.442e-03 /
- CHEB/ -2.040e-01 5.682e-03 4.211e-02 1.351e-02 /
-
-! Reaction index: Chemkin #23; RMG #23
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.468e+01 -4.062e+00 -7.613e-01 -8.298e-03 /
- CHEB/ 2.938e+01 4.160e+00 -1.487e-01 -9.350e-02 /
- CHEB/ -1.409e-02 1.676e+00 1.109e-01 -3.902e-02 /
- CHEB/ -6.818e-01 5.742e-01 1.120e-01 1.107e-02 /
- CHEB/ -5.911e-01 1.928e-01 4.642e-02 1.095e-02 /
- CHEB/ -3.396e-01 7.637e-02 2.535e-02 -2.296e-03 /
-
-! Reaction index: Chemkin #24; RMG #24
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.763e-01 5.487e-01 -8.471e-02 -1.699e-03 /
- CHEB/ 7.320e+00 1.017e+00 -1.477e-01 -5.956e-03 /
- CHEB/ -1.241e-01 8.073e-01 -9.403e-02 -1.109e-02 /
- CHEB/ -7.827e-01 5.417e-01 -3.389e-02 -1.377e-02 /
- CHEB/ -4.080e-01 2.979e-01 9.742e-03 -1.126e-02 /
- CHEB/ -2.283e-01 1.243e-01 2.824e-02 -5.286e-03 /
-
-! Reaction index: Chemkin #25; RMG #25
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.804e+00 -1.063e+00 -2.294e-01 -2.191e-02 /
- CHEB/ 1.339e+01 1.933e+00 -2.087e-01 1.575e-02 /
- CHEB/ -3.220e-01 1.246e+00 -1.425e-01 -3.857e-02 /
- CHEB/ -6.024e-01 7.133e-01 6.526e-03 -3.812e-02 /
- CHEB/ -4.916e-01 2.883e-01 6.385e-02 -2.138e-02 /
- CHEB/ -2.671e-01 6.172e-02 5.727e-02 -4.209e-03 /
-
-! Reaction index: Chemkin #26; RMG #26
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.723e+00 6.071e-01 -9.430e-02 -3.240e-03 /
- CHEB/ 5.955e+00 1.119e+00 -1.611e-01 -1.007e-02 /
- CHEB/ -3.090e-01 8.728e-01 -9.379e-02 -1.717e-02 /
- CHEB/ -7.876e-01 5.661e-01 -2.056e-02 -2.049e-02 /
- CHEB/ -4.191e-01 2.929e-01 2.906e-02 -1.615e-02 /
- CHEB/ -2.310e-01 1.071e-01 4.558e-02 -6.870e-03 /
-
-! Reaction index: Chemkin #27; RMG #27
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.198e+01 -2.630e+00 -2.833e-01 -9.451e-03 /
- CHEB/ 1.919e+01 2.506e+00 -3.294e-01 -3.469e-04 /
- CHEB/ 1.336e-01 1.599e+00 -1.461e-01 -5.552e-02 /
- CHEB/ -6.777e-01 8.372e-01 3.116e-02 -4.433e-02 /
- CHEB/ -5.505e-01 3.225e-01 7.731e-02 -1.939e-02 /
- CHEB/ -2.711e-01 8.193e-02 5.259e-02 -1.066e-03 /
-
-! Reaction index: Chemkin #28; RMG #28
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.142e+00 5.185e-01 -1.495e-03 -1.952e-02 /
- CHEB/ 1.637e+01 1.624e+00 -2.902e-01 1.809e-02 /
- CHEB/ -8.798e-01 7.030e-01 3.345e-02 -2.052e-02 /
- CHEB/ -9.004e-01 6.752e-01 -1.913e-02 -2.541e-02 /
- CHEB/ -4.408e-01 1.889e-01 5.500e-02 6.254e-03 /
- CHEB/ -2.787e-01 7.918e-02 5.603e-02 -9.656e-03 /
-
-! Reaction index: Chemkin #29; RMG #29
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.554e+00 -1.034e+00 -1.624e-01 1.336e-04 /
- CHEB/ 1.493e+01 1.722e+00 -2.564e-01 -1.291e-02 /
- CHEB/ -3.052e-01 1.229e+00 -1.148e-01 -3.141e-02 /
- CHEB/ -7.365e-01 6.994e-01 4.272e-03 -3.341e-02 /
- CHEB/ -5.311e-01 3.079e-01 5.344e-02 -1.851e-02 /
- CHEB/ -2.490e-01 9.720e-02 4.594e-02 -5.656e-04 /
-
-! Reaction index: Chemkin #30; RMG #30
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.492e+00 -1.103e+00 -1.501e-01 -9.924e-05 /
- CHEB/ 1.455e+01 1.620e+00 -2.468e-01 -9.469e-03 /
- CHEB/ -2.037e-01 1.196e+00 -1.306e-01 -2.379e-02 /
- CHEB/ -6.127e-01 7.191e-01 -2.461e-02 -2.728e-02 /
- CHEB/ -5.248e-01 3.424e-01 3.024e-02 -1.849e-02 /
- CHEB/ -3.038e-01 1.191e-01 3.726e-02 -5.969e-03 /
-
-! Reaction index: Chemkin #31; RMG #31
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.474e+00 5.966e-01 -1.786e-01 -2.501e-02 /
- CHEB/ 1.725e+00 1.445e+00 -9.469e-02 2.027e-02 /
- CHEB/ -1.164e-01 8.476e-01 -1.065e-01 -2.520e-02 /
- CHEB/ -4.254e-01 5.118e-01 5.397e-03 -2.735e-02 /
- CHEB/ -3.842e-01 1.918e-01 5.056e-02 -1.453e-02 /
- CHEB/ -2.046e-01 1.723e-02 4.676e-02 -4.616e-03 /
-
-! Reaction index: Chemkin #32; RMG #32
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.804e+01 -3.021e+00 -6.196e-01 1.253e-02 /
- CHEB/ 2.318e+01 3.470e+00 -1.859e-01 -8.157e-02 /
- CHEB/ 5.288e-02 1.537e+00 6.902e-02 -4.310e-02 /
- CHEB/ -8.254e-01 7.267e-01 9.375e-02 -4.491e-03 /
- CHEB/ -6.809e-01 2.452e-01 8.243e-02 -2.072e-03 /
- CHEB/ -3.026e-01 3.970e-03 4.916e-02 3.134e-03 /
-
-! Reaction index: Chemkin #33; RMG #33
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.517e+01 -3.401e+00 -8.208e-01 -2.175e-02 /
- CHEB/ 1.996e+01 3.993e+00 -6.952e-03 -8.065e-02 /
- CHEB/ -6.647e-02 1.540e+00 1.106e-01 -1.223e-02 /
- CHEB/ -6.984e-01 6.810e-01 8.634e-02 -2.702e-03 /
- CHEB/ -5.898e-01 2.179e-01 7.805e-02 -7.605e-03 /
- CHEB/ -3.027e-01 -8.219e-03 4.909e-02 7.137e-04 /
-
-! Reaction index: Chemkin #34; RMG #34
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.913e-01 -3.612e+00 -4.846e-01 1.353e-02 /
- CHEB/ 7.980e+00 2.985e+00 -2.227e-01 -6.393e-02 /
- CHEB/ 7.910e-01 1.462e+00 4.981e-02 -6.393e-02 /
- CHEB/ -4.143e-01 5.474e-01 1.352e-01 -2.265e-02 /
- CHEB/ -4.200e-01 8.448e-02 1.130e-01 -1.438e-04 /
- CHEB/ -1.806e-01 -5.963e-02 5.533e-02 7.942e-03 /
-
-! Reaction index: Chemkin #35; RMG #35
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=A2C2H2B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.077e+01 4.342e-01 -4.951e-02 -1.282e-04 /
- CHEB/ 8.056e-01 7.659e-01 -6.833e-02 -6.567e-03 /
- CHEB/ -4.608e-01 5.347e-01 -1.347e-02 -1.111e-02 /
- CHEB/ -3.868e-01 2.791e-01 3.097e-02 -8.570e-03 /
- CHEB/ -2.309e-01 8.249e-02 4.718e-02 -7.476e-04 /
- CHEB/ -1.075e-01 -2.306e-02 3.868e-02 7.006e-03 /
-
-! Reaction index: Chemkin #36; RMG #36
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.412e+01 -4.104e+00 -7.627e-01 1.297e-02 /
- CHEB/ 1.793e+01 4.612e+00 -3.129e-01 -1.291e-01 /
- CHEB/ 5.735e-01 1.730e+00 2.095e-01 -7.323e-02 /
- CHEB/ -6.685e-01 6.405e-01 1.727e-01 9.980e-03 /
- CHEB/ -7.254e-01 2.219e-01 9.701e-02 7.430e-03 /
- CHEB/ -3.332e-01 -1.815e-02 6.177e-02 3.358e-03 /
-
-! Reaction index: Chemkin #37; RMG #37
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.954e+00 2.404e-01 -4.671e-01 1.652e-02 /
- CHEB/ 1.023e+01 2.222e+00 -6.957e-02 -1.015e-01 /
- CHEB/ -8.815e-01 9.828e-01 1.112e-01 -3.930e-02 /
- CHEB/ -5.653e-01 3.256e-01 1.222e-01 -1.245e-03 /
- CHEB/ -2.925e-01 5.279e-02 8.215e-02 1.325e-02 /
- CHEB/ -1.329e-01 -3.463e-02 4.441e-02 1.528e-02 /
-
-! Reaction index: Chemkin #38; RMG #38
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.172e+01 -3.780e+00 -8.092e-01 8.320e-03 /
- CHEB/ 1.541e+01 4.541e+00 -2.038e-01 -1.357e-01 /
- CHEB/ 5.544e-01 1.641e+00 2.169e-01 -4.457e-02 /
- CHEB/ -7.234e-01 6.510e-01 1.590e-01 8.302e-03 /
- CHEB/ -7.097e-01 1.784e-01 1.029e-01 3.843e-03 /
- CHEB/ -2.883e-01 -5.967e-02 5.380e-02 5.133e-03 /
-
-! Reaction index: Chemkin #39; RMG #39
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.754e+01 -1.189e+00 -5.505e-01 1.465e-02 /
- CHEB/ 2.380e+01 3.022e+00 -1.461e-01 -1.105e-01 /
- CHEB/ -9.085e-01 1.324e+00 1.260e-01 -5.058e-02 /
- CHEB/ -7.035e-01 4.010e-01 1.574e-01 -5.199e-03 /
- CHEB/ -3.770e-01 6.096e-02 9.507e-02 1.582e-02 /
- CHEB/ -1.934e-01 -1.272e-02 4.082e-02 1.548e-02 /
-
-! Reaction index: Chemkin #40; RMG #40
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.231e+01 -1.805e+00 -4.989e-01 2.152e-03 /
- CHEB/ 1.786e+01 2.895e+00 -2.739e-01 -5.535e-02 /
- CHEB/ 1.825e-01 1.321e+00 3.591e-02 -7.658e-02 /
- CHEB/ -5.746e-01 5.547e-01 1.128e-01 -2.164e-02 /
- CHEB/ -4.513e-01 2.031e-01 8.325e-02 8.435e-04 /
- CHEB/ -1.982e-01 2.727e-02 5.885e-02 2.903e-03 /
-
-! Reaction index: Chemkin #41; RMG #41
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.390e+00 -3.723e-01 -3.229e-01 9.446e-03 /
- CHEB/ 1.217e+01 2.191e+00 -2.569e-01 -5.002e-02 /
- CHEB/ -3.792e-01 1.138e+00 1.546e-02 -6.094e-02 /
- CHEB/ -5.702e-01 4.588e-01 1.062e-01 -2.787e-02 /
- CHEB/ -3.509e-01 1.338e-01 9.135e-02 1.315e-03 /
- CHEB/ -1.718e-01 3.134e-04 5.789e-02 1.064e-02 /
-
-! Reaction index: Chemkin #42; RMG #42
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.639e+01 -4.490e+00 -7.048e-01 1.559e-02 /
- CHEB/ 2.022e+01 4.441e+00 -3.816e-01 -1.027e-01 /
- CHEB/ 4.826e-01 1.952e+00 1.071e-01 -8.716e-02 /
- CHEB/ -6.889e-01 7.515e-01 1.680e-01 -1.595e-02 /
- CHEB/ -6.822e-01 2.089e-01 1.198e-01 1.214e-03 /
- CHEB/ -3.090e-01 -2.169e-02 6.610e-02 6.567e-03 /
-
-! Reaction index: Chemkin #43; RMG #43
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.210e+01 -1.845e+00 -4.401e-01 1.691e-02 /
- CHEB/ 1.829e+01 2.777e+00 -3.197e-01 -6.858e-02 /
- CHEB/ 1.648e-01 1.350e+00 3.464e-02 -6.970e-02 /
- CHEB/ -6.114e-01 5.686e-01 1.064e-01 -2.220e-02 /
- CHEB/ -4.781e-01 2.248e-01 7.644e-02 1.850e-03 /
- CHEB/ -2.259e-01 5.709e-02 5.001e-02 4.190e-03 /
-
-! Reaction index: Chemkin #44; RMG #44
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.088e+01 -2.858e+00 -6.355e-01 8.911e-03 /
- CHEB/ 2.352e+01 3.781e+00 -2.855e-01 -9.936e-02 /
- CHEB/ 5.841e-01 1.543e+00 1.346e-01 -6.980e-02 /
- CHEB/ -5.809e-01 5.821e-01 1.563e-01 -5.620e-03 /
- CHEB/ -5.739e-01 1.910e-01 1.029e-01 3.582e-03 /
- CHEB/ -2.918e-01 8.871e-03 6.169e-02 6.192e-03 /
-
-! Reaction index: Chemkin #45; RMG #45
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.131e+01 -5.767e+00 -8.393e-01 2.426e-02 /
- CHEB/ 2.459e+01 5.058e+00 -3.949e-01 -1.326e-01 /
- CHEB/ 8.607e-01 2.128e+00 1.378e-01 -7.964e-02 /
- CHEB/ -7.240e-01 8.070e-01 1.760e-01 -1.125e-02 /
- CHEB/ -7.574e-01 2.270e-01 1.249e-01 4.186e-04 /
- CHEB/ -3.288e-01 1.050e-02 5.683e-02 8.521e-03 /
-
-! Reaction index: Chemkin #46; RMG #46
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.630e+01 -3.155e+00 -6.080e-01 1.263e-02 /
- CHEB/ 2.158e+01 3.527e+00 -3.385e-01 -8.557e-02 /
- CHEB/ 5.092e-01 1.547e+00 6.206e-02 -7.725e-02 /
- CHEB/ -5.898e-01 6.666e-01 1.195e-01 -1.762e-02 /
- CHEB/ -4.941e-01 2.764e-01 9.164e-02 -5.222e-03 /
- CHEB/ -2.227e-01 6.082e-02 6.515e-02 -1.202e-03 /
-
-! Reaction index: Chemkin #47; RMG #47
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.850e-01 -1.263e-01 -4.273e-01 -2.471e-03 /
- CHEB/ 5.050e+00 2.419e+00 -1.709e-01 -4.810e-02 /
- CHEB/ 3.390e-01 9.680e-01 9.084e-02 -7.066e-02 /
- CHEB/ -4.053e-01 3.253e-01 1.411e-01 -1.270e-02 /
- CHEB/ -3.339e-01 7.599e-02 8.279e-02 1.352e-02 /
- CHEB/ -1.364e-01 -2.226e-02 4.192e-02 1.442e-02 /
-
-! Reaction index: Chemkin #48; RMG #48
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.090e+01 -9.204e-02 -3.744e-01 2.405e-02 /
- CHEB/ 1.749e+01 2.365e+00 -1.890e-01 -7.148e-02 /
- CHEB/ -8.326e-01 1.092e+00 1.097e-01 -6.661e-02 /
- CHEB/ -7.237e-01 4.170e-01 1.386e-01 -1.362e-02 /
- CHEB/ -4.048e-01 9.225e-02 9.590e-02 1.408e-02 /
- CHEB/ -1.708e-01 -4.927e-02 5.350e-02 2.002e-02 /
-
-! Reaction index: Chemkin #49; RMG #49
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.337e+00 -6.528e-01 -6.057e-01 7.783e-03 /
- CHEB/ 1.448e+01 3.022e+00 -1.236e-02 -1.007e-01 /
- CHEB/ -8.461e-01 1.122e+00 1.926e-01 -3.388e-02 /
- CHEB/ -5.782e-01 3.446e-01 1.429e-01 3.331e-03 /
- CHEB/ -3.176e-01 5.092e-02 8.160e-02 1.410e-02 /
- CHEB/ -1.775e-01 -6.126e-02 4.286e-02 1.701e-02 /
-
-! Reaction index: Chemkin #50; RMG #50
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.975e+00 -4.381e-01 -3.236e-01 2.177e-02 /
- CHEB/ 3.889e+00 1.636e+00 -8.438e-02 -6.838e-02 /
- CHEB/ 2.955e-01 5.816e-01 1.509e-01 -5.053e-02 /
- CHEB/ -2.041e-01 1.438e-01 1.271e-01 5.279e-03 /
- CHEB/ -1.861e-01 2.446e-02 5.243e-02 2.598e-02 /
- CHEB/ -1.024e-01 -2.048e-02 1.574e-02 2.003e-02 /
-
-! Reaction index: Chemkin #51; RMG #51
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N6-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.634e+00 -4.541e+00 -6.834e-01 1.801e-02 /
- CHEB/ 9.893e+00 3.886e+00 -2.079e-01 -1.215e-01 /
- CHEB/ 1.174e+00 1.508e+00 1.850e-01 -6.043e-02 /
- CHEB/ -3.597e-01 5.290e-01 1.670e-01 1.016e-03 /
- CHEB/ -5.110e-01 9.397e-02 1.134e-01 4.281e-03 /
- CHEB/ -2.142e-01 -7.827e-02 5.613e-02 9.278e-03 /
-
-! Reaction index: Chemkin #52; RMG #52
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.441e+01 -3.816e+00 -8.131e-01 -1.365e-02 /
- CHEB/ 1.846e+01 4.237e+00 -1.666e-01 -1.064e-01 /
- CHEB/ 3.699e-01 1.717e+00 1.415e-01 -4.741e-02 /
- CHEB/ -6.418e-01 6.485e-01 1.434e-01 1.796e-03 /
- CHEB/ -6.731e-01 2.087e-01 8.642e-02 5.541e-03 /
- CHEB/ -3.280e-01 5.517e-03 5.338e-02 1.423e-03 /
-
-! Reaction index: Chemkin #53; RMG #53
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.807e-01 -4.072e-01 -2.465e-01 2.123e-03 /
- CHEB/ 7.805e+00 2.445e+00 -2.329e-01 -4.436e-02 /
- CHEB/ -5.830e-01 1.246e+00 7.149e-02 -5.425e-02 /
- CHEB/ -7.483e-01 4.999e-01 1.306e-01 -1.207e-02 /
- CHEB/ -5.335e-01 1.490e-01 8.592e-02 1.318e-02 /
- CHEB/ -2.544e-01 -1.663e-02 4.500e-02 1.635e-02 /
-
-! Reaction index: Chemkin #54; RMG #54
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.866e+01 -5.034e+00 -9.167e-01 -7.803e-03 /
- CHEB/ 3.150e+01 5.052e+00 -1.777e-01 -1.278e-01 /
- CHEB/ 3.170e-01 1.800e+00 2.108e-01 -4.590e-02 /
- CHEB/ -6.154e-01 5.560e-01 1.422e-01 2.125e-02 /
- CHEB/ -6.764e-01 2.125e-01 4.813e-02 1.036e-02 /
- CHEB/ -3.906e-01 7.246e-02 3.612e-02 -5.185e-03 /
-
-! Reaction index: Chemkin #55; RMG #55
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.967e+00 -8.665e-01 -1.845e-01 -1.228e-03 /
- CHEB/ 1.294e+01 1.948e+00 -2.638e-01 -2.019e-02 /
- CHEB/ -3.286e-01 1.261e+00 -7.009e-02 -3.958e-02 /
- CHEB/ -6.696e-01 6.461e-01 4.397e-02 -2.885e-02 /
- CHEB/ -5.333e-01 2.715e-01 5.951e-02 -5.675e-03 /
- CHEB/ -2.895e-01 7.939e-02 4.061e-02 6.448e-03 /
-
-! Reaction index: Chemkin #56; RMG #56
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.022e+01 -2.275e+00 -3.513e-01 -1.124e-02 /
- CHEB/ 1.597e+01 2.893e+00 -3.288e-01 -2.086e-02 /
- CHEB/ 9.263e-02 1.548e+00 -3.627e-02 -7.024e-02 /
- CHEB/ -5.744e-01 7.104e-01 9.195e-02 -3.078e-02 /
- CHEB/ -5.813e-01 2.664e-01 8.158e-02 -4.800e-03 /
- CHEB/ -3.145e-01 4.032e-02 5.665e-02 1.973e-03 /
-
-! Reaction index: Chemkin #57; RMG #57
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.499e+00 -8.116e-01 -1.924e-01 -2.837e-03 /
- CHEB/ 1.183e+01 2.048e+00 -2.759e-01 -2.412e-02 /
- CHEB/ -4.729e-01 1.329e+00 -6.991e-02 -4.562e-02 /
- CHEB/ -7.094e-01 6.658e-01 6.047e-02 -3.634e-02 /
- CHEB/ -5.392e-01 2.557e-01 8.287e-02 -1.052e-02 /
- CHEB/ -2.833e-01 5.525e-02 5.816e-02 6.583e-03 /
-
-! Reaction index: Chemkin #58; RMG #58
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.589e+01 -3.729e+00 -4.439e-01 -8.628e-04 /
- CHEB/ 2.132e+01 3.516e+00 -4.042e-01 -4.748e-02 /
- CHEB/ 4.725e-01 1.774e+00 -1.231e-02 -7.571e-02 /
- CHEB/ -6.286e-01 8.062e-01 9.408e-02 -2.369e-02 /
- CHEB/ -6.435e-01 3.264e-01 7.974e-02 -6.311e-03 /
- CHEB/ -3.231e-01 7.081e-02 5.479e-02 -1.192e-03 /
-
-! Reaction index: Chemkin #59; RMG #59
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.353e+01 -6.068e-01 -2.060e-01 -5.748e-03 /
- CHEB/ 1.881e+01 2.299e+00 -2.720e-01 -1.634e-02 /
- CHEB/ -4.568e-01 1.207e+00 4.850e-02 -5.738e-02 /
- CHEB/ -7.472e-01 5.815e-01 8.774e-02 -1.056e-02 /
- CHEB/ -5.849e-01 2.226e-01 7.353e-02 5.478e-03 /
- CHEB/ -3.180e-01 4.326e-02 4.618e-02 8.404e-03 /
-
-! Reaction index: Chemkin #60; RMG #60
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.123e+01 -2.306e+00 -2.963e-01 3.895e-03 /
- CHEB/ 1.777e+01 2.733e+00 -3.587e-01 -3.858e-02 /
- CHEB/ 8.162e-02 1.552e+00 -2.863e-02 -6.390e-02 /
- CHEB/ -7.213e-01 7.116e-01 9.023e-02 -3.115e-02 /
- CHEB/ -6.245e-01 2.869e-01 7.519e-02 -1.329e-03 /
- CHEB/ -3.018e-01 7.926e-02 4.321e-02 7.345e-03 /
-
-! Reaction index: Chemkin #61; RMG #61
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.118e+01 -2.375e+00 -2.839e-01 3.149e-03 /
- CHEB/ 1.746e+01 2.634e+00 -3.520e-01 -3.432e-02 /
- CHEB/ 1.436e-01 1.520e+00 -4.598e-02 -5.609e-02 /
- CHEB/ -5.983e-01 7.341e-01 6.099e-02 -2.565e-02 /
- CHEB/ -6.186e-01 3.236e-01 5.293e-02 -2.309e-03 /
- CHEB/ -3.557e-01 9.921e-02 3.703e-02 1.171e-03 /
-
-! Reaction index: Chemkin #62; RMG #62
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.820e-01 -6.319e-01 -2.834e-01 -1.559e-02 /
- CHEB/ 4.555e+00 2.340e+00 -2.292e-01 -1.157e-02 /
- CHEB/ 2.878e-01 1.185e+00 -7.461e-03 -5.879e-02 /
- CHEB/ -4.053e-01 5.130e-01 9.380e-02 -2.138e-02 /
- CHEB/ -4.722e-01 1.703e-01 7.000e-02 1.555e-03 /
- CHEB/ -2.546e-01 -2.962e-04 4.642e-02 2.995e-03 /
-
-! Reaction index: Chemkin #63; RMG #63
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.203e+01 -4.006e+00 -7.804e-01 1.064e-02 /
- CHEB/ 2.536e+01 4.343e+00 -2.137e-01 -1.193e-01 /
- CHEB/ 3.892e-01 1.684e+00 1.619e-01 -4.664e-02 /
- CHEB/ -7.815e-01 7.067e-01 1.439e-01 3.064e-03 /
- CHEB/ -7.708e-01 2.439e-01 9.086e-02 4.759e-03 /
- CHEB/ -3.477e-01 -4.057e-03 4.979e-02 3.766e-03 /
-
-! Reaction index: Chemkin #64; RMG #64
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.906e+01 -4.317e+00 -9.700e-01 -2.964e-02 /
- CHEB/ 2.206e+01 4.812e+00 -3.343e-02 -1.063e-01 /
- CHEB/ 2.575e-01 1.660e+00 1.931e-01 -2.006e-02 /
- CHEB/ -6.473e-01 6.612e-01 1.348e-01 2.633e-03 /
- CHEB/ -6.779e-01 2.214e-01 8.756e-02 1.343e-04 /
- CHEB/ -3.478e-01 -1.445e-02 5.081e-02 2.080e-03 /
-
-! Reaction index: Chemkin #65; RMG #65
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.743e+00 -4.577e+00 -6.747e-01 1.762e-02 /
- CHEB/ 9.688e+00 3.896e+00 -2.212e-01 -1.188e-01 /
- CHEB/ 1.166e+00 1.507e+00 1.820e-01 -6.230e-02 /
- CHEB/ -3.514e-01 5.165e-01 1.669e-01 2.440e-03 /
- CHEB/ -5.229e-01 1.051e-01 1.104e-01 4.265e-03 /
- CHEB/ -2.325e-01 -6.444e-02 5.839e-02 7.199e-03 /
-
-! Reaction index: Chemkin #66; RMG #66
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N6-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.352e+00 -8.953e-01 -1.799e-01 6.495e-03 /
- CHEB/ 3.236e+00 1.692e+00 -1.646e-01 -3.137e-02 /
- CHEB/ 1.566e-01 8.508e-01 6.462e-02 -4.476e-02 /
- CHEB/ -3.342e-01 3.226e-01 1.086e-01 -9.350e-03 /
- CHEB/ -3.352e-01 7.840e-02 7.037e-02 1.386e-02 /
- CHEB/ -1.636e-01 -4.113e-02 3.953e-02 1.576e-02 /
-
-! Reaction index: Chemkin #67; RMG #67
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.077e+00 -3.525e+00 -8.564e-01 -1.311e-02 /
- CHEB/ 1.327e+01 4.233e+00 -7.442e-02 -1.204e-01 /
- CHEB/ 3.368e-01 1.614e+00 1.708e-01 -2.254e-02 /
- CHEB/ -7.088e-01 6.491e-01 1.234e-01 9.230e-03 /
- CHEB/ -6.730e-01 1.720e-01 8.896e-02 -6.030e-04 /
- CHEB/ -2.886e-01 -4.082e-02 4.981e-02 1.420e-03 /
-
-! Reaction index: Chemkin #68; RMG #68
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.592e+00 9.561e-01 -1.526e-01 1.910e-05 /
- CHEB/ 1.563e+01 1.497e+00 -1.581e-01 -2.916e-02 /
- CHEB/ -9.902e-01 8.831e-01 -1.998e-02 -2.458e-02 /
- CHEB/ -5.918e-01 3.949e-01 5.192e-02 -1.535e-02 /
- CHEB/ -2.903e-01 1.106e-01 6.973e-02 -8.103e-03 /
- CHEB/ -1.262e-01 -3.808e-03 5.238e-02 1.006e-03 /
-
-! Reaction index: Chemkin #69; RMG #69
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.973e+00 -1.416e+00 -6.142e-01 -1.188e-02 /
- CHEB/ 1.505e+01 2.617e+00 -6.163e-02 -6.857e-02 /
- CHEB/ -1.081e-01 1.141e+00 1.685e-02 -3.251e-02 /
- CHEB/ -5.396e-01 5.229e-01 5.468e-02 -7.986e-03 /
- CHEB/ -4.083e-01 2.031e-01 5.530e-02 -6.808e-03 /
- CHEB/ -1.842e-01 5.010e-02 4.842e-02 -6.747e-03 /
-
-! Reaction index: Chemkin #70; RMG #70
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.060e+00 -1.867e-01 -3.617e-01 1.099e-02 /
- CHEB/ 6.901e+00 2.273e+00 -2.083e-01 -7.394e-02 /
- CHEB/ -2.767e-01 9.129e-01 8.964e-02 -4.443e-02 /
- CHEB/ -5.900e-01 3.553e-01 7.956e-02 -8.128e-05 /
- CHEB/ -2.837e-01 1.227e-01 5.068e-02 5.075e-03 /
- CHEB/ -1.487e-01 2.289e-02 3.555e-02 1.738e-03 /
-
-! Reaction index: Chemkin #71; RMG #71
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.265e+01 -4.173e+00 -7.648e-01 -1.063e-02 /
- CHEB/ 1.797e+01 4.047e+00 -2.098e-01 -8.646e-02 /
- CHEB/ 3.074e-01 1.885e+00 3.576e-02 -4.913e-02 /
- CHEB/ -6.789e-01 7.700e-01 1.215e-01 -2.250e-02 /
- CHEB/ -6.474e-01 2.060e-01 1.105e-01 -7.103e-03 /
- CHEB/ -3.074e-01 -6.616e-04 6.144e-02 4.322e-03 /
-
-! Reaction index: Chemkin #72; RMG #72
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.478e+00 -1.458e+00 -5.379e-01 1.306e-02 /
- CHEB/ 1.515e+01 2.504e+00 -1.386e-01 -9.489e-02 /
- CHEB/ -6.092e-02 1.161e+00 3.784e-02 -2.702e-02 /
- CHEB/ -5.705e-01 5.240e-01 4.930e-02 -3.460e-03 /
- CHEB/ -4.349e-01 2.259e-01 4.298e-02 -4.203e-03 /
- CHEB/ -2.094e-01 8.009e-02 3.778e-02 -5.527e-03 /
-
-! Reaction index: Chemkin #73; RMG #73
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.724e+01 -2.514e+00 -6.969e-01 -1.860e-02 /
- CHEB/ 2.135e+01 3.396e+00 -1.180e-01 -8.179e-02 /
- CHEB/ 3.702e-01 1.492e+00 6.393e-02 -3.367e-02 /
- CHEB/ -5.927e-01 5.997e-01 1.145e-01 -1.344e-02 /
- CHEB/ -5.285e-01 1.785e-01 9.517e-02 -3.990e-03 /
- CHEB/ -2.805e-01 2.726e-02 5.651e-02 3.299e-03 /
-
-! Reaction index: Chemkin #74; RMG #74
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.791e+01 -5.502e+00 -8.659e-01 -7.753e-03 /
- CHEB/ 2.267e+01 4.636e+00 -2.610e-01 -9.623e-02 /
- CHEB/ 6.726e-01 2.129e+00 5.696e-02 -5.635e-02 /
- CHEB/ -7.133e-01 8.191e-01 1.470e-01 -2.363e-02 /
- CHEB/ -7.114e-01 2.117e-01 1.172e-01 -1.812e-03 /
- CHEB/ -3.233e-01 2.874e-02 5.045e-02 7.558e-03 /
-
-! Reaction index: Chemkin #75; RMG #75
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.249e+01 -2.791e+00 -6.811e-01 -9.890e-03 /
- CHEB/ 1.922e+01 3.143e+00 -1.500e-01 -7.829e-02 /
- CHEB/ 2.985e-01 1.449e+00 1.880e-03 -3.467e-02 /
- CHEB/ -5.703e-01 6.681e-01 6.439e-02 -1.896e-02 /
- CHEB/ -4.492e-01 2.670e-01 7.638e-02 -1.494e-02 /
- CHEB/ -2.101e-01 8.019e-02 5.837e-02 -6.521e-03 /
-
-! Reaction index: Chemkin #76; RMG #76
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.886e+00 2.451e-01 -5.519e-01 -1.311e-02 /
- CHEB/ 2.004e+00 2.239e+00 3.928e-02 -6.723e-02 /
- CHEB/ 5.200e-02 7.751e-01 8.042e-02 -2.838e-02 /
- CHEB/ -3.680e-01 2.909e-01 8.708e-02 1.214e-03 /
- CHEB/ -2.928e-01 7.168e-02 5.813e-02 6.255e-03 /
- CHEB/ -1.175e-01 -9.497e-03 3.526e-02 3.634e-03 /
-
-! Reaction index: Chemkin #77; RMG #77
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.688e+00 -1.001e-01 -3.538e-01 1.746e-02 /
- CHEB/ 1.174e+01 2.471e+00 -1.813e-01 -8.301e-02 /
- CHEB/ -1.021e+00 1.122e+00 1.018e-01 -5.065e-02 /
- CHEB/ -6.932e-01 3.582e-01 1.398e-01 -4.490e-03 /
- CHEB/ -3.416e-01 3.891e-02 9.438e-02 1.486e-02 /
- CHEB/ -1.406e-01 -6.047e-02 4.782e-02 1.770e-02 /
-
-! Reaction index: Chemkin #78; RMG #78
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.672e+00 -8.822e-01 -5.632e-01 2.523e-02 /
- CHEB/ 9.247e+00 3.365e+00 -7.165e-02 -1.380e-01 /
- CHEB/ -1.008e+00 1.172e+00 2.254e-01 -2.886e-02 /
- CHEB/ -5.595e-01 2.582e-01 1.599e-01 2.227e-02 /
- CHEB/ -2.584e-01 -1.608e-02 7.560e-02 1.988e-02 /
- CHEB/ -1.501e-01 -7.368e-02 3.095e-02 1.425e-02 /
-
-! Reaction index: Chemkin #79; RMG #79
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.242e+00 7.382e-02 -4.456e-01 9.553e-03 /
- CHEB/ 1.253e+00 1.343e+00 1.128e-01 -8.968e-02 /
- CHEB/ -1.756e-01 4.303e-01 1.542e-01 -9.543e-03 /
- CHEB/ -1.932e-01 8.574e-02 8.697e-02 2.141e-02 /
- CHEB/ -1.271e-01 -3.886e-03 3.047e-02 2.096e-02 /
- CHEB/ -7.560e-02 -1.382e-02 4.514e-03 1.184e-02 /
-
-! Reaction index: Chemkin #80; RMG #80
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.428e-01 -4.213e+00 -7.215e-01 -1.531e-02 /
- CHEB/ 7.950e+00 3.506e+00 -7.216e-02 -8.839e-02 /
- CHEB/ 9.293e-01 1.515e+00 1.076e-01 -3.605e-02 /
- CHEB/ -3.537e-01 5.348e-01 1.387e-01 -1.130e-02 /
- CHEB/ -4.668e-01 7.576e-02 1.076e-01 -2.484e-04 /
- CHEB/ -2.098e-01 -6.191e-02 5.266e-02 6.114e-03 /
-
-! Reaction index: Chemkin #81; RMG #81
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.945e+01 -4.720e+00 -9.631e-01 -9.593e-03 /
- CHEB/ 3.161e+01 5.052e+00 -8.577e-02 -1.404e-01 /
- CHEB/ 3.013e-01 1.706e+00 2.363e-01 -2.171e-02 /
- CHEB/ -6.634e-01 5.577e-01 1.279e-01 2.598e-02 /
- CHEB/ -6.665e-01 1.737e-01 5.276e-02 6.488e-03 /
- CHEB/ -3.485e-01 2.682e-02 3.172e-02 -4.118e-03 /
-
-! Reaction index: Chemkin #82; RMG #82
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.897e+00 -6.903e-01 -2.055e-01 1.856e-03 /
- CHEB/ 1.325e+01 2.110e+00 -2.385e-01 -2.749e-02 /
- CHEB/ -4.172e-01 1.210e+00 -9.299e-03 -3.950e-02 /
- CHEB/ -6.776e-01 5.738e-01 6.020e-02 -1.347e-02 /
- CHEB/ -5.218e-01 2.244e-01 4.812e-02 3.643e-03 /
- CHEB/ -2.599e-01 3.828e-02 3.005e-02 5.418e-03 /
-
-! Reaction index: Chemkin #83; RMG #83
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.102e+01 -2.018e+00 -3.942e-01 -5.753e-03 /
- CHEB/ 1.611e+01 2.944e+00 -2.539e-01 -3.981e-02 /
- CHEB/ 7.992e-02 1.446e+00 1.116e-02 -5.045e-02 /
- CHEB/ -6.095e-01 6.915e-01 7.364e-02 -1.609e-02 /
- CHEB/ -5.723e-01 2.295e-01 7.815e-02 -9.950e-03 /
- CHEB/ -2.727e-01 -9.221e-03 5.465e-02 -9.584e-04 /
-
-! Reaction index: Chemkin #84; RMG #84
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.449e+00 -6.385e-01 -2.123e-01 9.394e-05 /
- CHEB/ 1.217e+01 2.217e+00 -2.534e-01 -3.082e-02 /
- CHEB/ -5.686e-01 1.286e+00 -9.241e-03 -4.676e-02 /
- CHEB/ -7.163e-01 5.879e-01 8.235e-02 -2.248e-02 /
- CHEB/ -5.234e-01 2.005e-01 7.542e-02 -4.700e-04 /
- CHEB/ -2.517e-01 1.011e-02 4.833e-02 7.231e-03 /
-
-! Reaction index: Chemkin #85; RMG #85
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.667e+01 -3.425e+00 -4.951e-01 -1.070e-04 /
- CHEB/ 2.146e+01 3.484e+00 -3.008e-01 -6.164e-02 /
- CHEB/ 4.565e-01 1.688e+00 5.725e-04 -4.445e-02 /
- CHEB/ -6.842e-01 8.209e-01 7.286e-02 -2.282e-02 /
- CHEB/ -6.292e-01 2.833e-01 8.835e-02 -1.549e-02 /
- CHEB/ -2.777e-01 2.494e-02 5.015e-02 -3.765e-04 /
-
-! Reaction index: Chemkin #86; RMG #86
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.433e+01 -3.342e-01 -2.588e-01 -9.697e-04 /
- CHEB/ 1.894e+01 2.333e+00 -1.821e-01 -3.602e-02 /
- CHEB/ -4.581e-01 1.115e+00 9.594e-02 -3.753e-02 /
- CHEB/ -7.838e-01 5.612e-01 7.437e-02 5.939e-03 /
- CHEB/ -5.734e-01 1.760e-01 7.232e-02 3.920e-03 /
- CHEB/ -2.775e-01 -8.561e-03 4.190e-02 8.070e-03 /
-
-! Reaction index: Chemkin #87; RMG #87
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.205e+01 -2.065e+00 -3.371e-01 8.837e-03 /
- CHEB/ 1.793e+01 2.822e+00 -2.947e-01 -5.489e-02 /
- CHEB/ 5.632e-02 1.454e+00 2.491e-02 -4.931e-02 /
- CHEB/ -7.524e-01 6.849e-01 7.644e-02 -1.449e-02 /
- CHEB/ -6.200e-01 2.554e-01 6.769e-02 -4.010e-03 /
- CHEB/ -2.651e-01 3.449e-02 4.008e-02 3.626e-03 /
-
-! Reaction index: Chemkin #88; RMG #88
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.200e+01 -2.136e+00 -3.238e-01 7.974e-03 /
- CHEB/ 1.762e+01 2.721e+00 -2.883e-01 -5.004e-02 /
- CHEB/ 1.164e-01 1.422e+00 5.418e-03 -4.066e-02 /
- CHEB/ -6.305e-01 7.114e-01 4.418e-02 -8.891e-03 /
- CHEB/ -6.150e-01 2.942e-01 4.502e-02 -6.177e-03 /
- CHEB/ -3.178e-01 5.317e-02 3.539e-02 -3.831e-03 /
-
-! Reaction index: Chemkin #89; RMG #89
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.194e-02 -4.012e-01 -3.178e-01 -1.004e-02 /
- CHEB/ 4.728e+00 2.391e+00 -1.618e-01 -2.860e-02 /
- CHEB/ 2.779e-01 1.074e+00 4.632e-02 -4.133e-02 /
- CHEB/ -4.316e-01 4.840e-01 7.414e-02 -3.234e-03 /
- CHEB/ -4.651e-01 1.397e-01 5.900e-02 -1.475e-03 /
- CHEB/ -2.156e-01 -4.471e-02 4.125e-02 -1.058e-03 /
-
-! Reaction index: Chemkin #90; RMG #90
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.281e+01 -3.705e+00 -8.241e-01 9.928e-03 /
- CHEB/ 2.548e+01 4.336e+00 -1.208e-01 -1.317e-01 /
- CHEB/ 3.777e-01 1.584e+00 1.886e-01 -2.243e-02 /
- CHEB/ -8.284e-01 7.077e-01 1.262e-01 9.502e-03 /
- CHEB/ -7.611e-01 2.066e-01 9.380e-02 -3.706e-04 /
- CHEB/ -3.044e-01 -5.019e-02 4.629e-02 3.778e-03 /
-
-! Reaction index: Chemkin #91; RMG #91
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.983e+01 -4.008e+00 -1.011e+00 -3.132e-02 /
- CHEB/ 2.218e+01 4.784e+00 6.123e-02 -1.166e-01 /
- CHEB/ 2.481e-01 1.560e+00 2.147e-01 4.208e-03 /
- CHEB/ -6.957e-01 6.660e-01 1.172e-01 7.759e-03 /
- CHEB/ -6.670e-01 1.834e-01 9.156e-02 -4.959e-03 /
- CHEB/ -3.036e-01 -5.977e-02 4.653e-02 2.546e-03 /
-
-! Reaction index: Chemkin #92; RMG #92
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.506e+00 -4.246e+00 -7.152e-01 7.036e-03 /
- CHEB/ 9.861e+00 3.746e+00 -1.003e-01 -1.147e-01 /
- CHEB/ 1.148e+00 1.447e+00 1.638e-01 -3.118e-02 /
- CHEB/ -4.127e-01 5.371e-01 1.574e-01 -7.373e-03 /
- CHEB/ -4.995e-01 5.498e-02 1.169e-01 2.646e-03 /
- CHEB/ -1.870e-01 -9.875e-02 4.365e-02 1.061e-02 /
-
-! Reaction index: Chemkin #93; RMG #93
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N7-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.559e+00 -6.575e-01 -2.255e-01 1.378e-02 /
- CHEB/ 3.398e+00 1.720e+00 -7.768e-02 -5.282e-02 /
- CHEB/ 1.655e-01 7.453e-01 1.157e-01 -2.556e-02 /
- CHEB/ -3.628e-01 2.929e-01 9.163e-02 1.059e-02 /
- CHEB/ -3.259e-01 4.041e-02 5.850e-02 1.479e-02 /
- CHEB/ -1.279e-01 -8.349e-02 2.848e-02 1.447e-02 /
-
-! Reaction index: Chemkin #94; RMG #94
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.770e+00 -2.738e+00 -7.020e-01 -8.949e-03 /
- CHEB/ 1.558e+01 3.457e+00 -1.237e-01 -8.354e-02 /
- CHEB/ -1.895e-01 1.374e+00 7.852e-02 -4.365e-02 /
- CHEB/ -5.776e-01 4.684e-01 1.014e-01 3.669e-03 /
- CHEB/ -4.233e-01 1.629e-01 4.290e-02 1.111e-02 /
- CHEB/ -2.306e-01 8.386e-02 1.995e-02 -1.589e-03 /
-
-! Reaction index: Chemkin #95; RMG #95
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.820e-01 -1.587e+00 -4.659e-01 1.408e-02 /
- CHEB/ 8.408e+00 2.961e+00 -2.374e-01 -9.196e-02 /
- CHEB/ -5.036e-01 1.275e+00 8.757e-02 -4.602e-02 /
- CHEB/ -6.927e-01 4.490e-01 1.113e-01 -3.851e-03 /
- CHEB/ -3.612e-01 1.159e-01 7.143e-02 8.697e-03 /
- CHEB/ -1.989e-01 2.977e-02 3.071e-02 7.744e-03 /
-
-! Reaction index: Chemkin #96; RMG #96
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.331e+01 -5.412e+00 -8.627e-01 -5.481e-03 /
- CHEB/ 1.832e+01 4.856e+00 -2.240e-01 -1.066e-01 /
- CHEB/ 2.457e-01 1.959e+00 1.137e-01 -4.795e-02 /
- CHEB/ -6.318e-01 6.583e-01 1.239e-01 2.407e-03 /
- CHEB/ -6.407e-01 2.061e-01 6.458e-02 1.797e-03 /
- CHEB/ -3.675e-01 6.955e-02 4.013e-02 -4.736e-03 /
-
-! Reaction index: Chemkin #97; RMG #97
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.343e+00 -2.817e+00 -6.256e-01 1.245e-02 /
- CHEB/ 1.582e+01 3.330e+00 -1.929e-01 -1.056e-01 /
- CHEB/ -1.506e-01 1.403e+00 9.057e-02 -3.719e-02 /
- CHEB/ -6.166e-01 4.773e-01 9.845e-02 4.740e-03 /
- CHEB/ -4.456e-01 1.755e-01 3.858e-02 1.323e-02 /
- CHEB/ -2.474e-01 1.012e-01 1.128e-02 2.343e-03 /
-
-! Reaction index: Chemkin #98; RMG #98
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.791e+01 -3.712e+00 -8.061e-01 -1.249e-02 /
- CHEB/ 2.163e+01 4.251e+00 -1.336e-01 -1.060e-01 /
- CHEB/ 2.878e-01 1.586e+00 1.461e-01 -3.571e-02 /
- CHEB/ -5.550e-01 5.037e-01 1.172e-01 1.143e-02 /
- CHEB/ -5.295e-01 1.820e-01 5.245e-02 3.823e-03 /
- CHEB/ -3.383e-01 9.041e-02 3.896e-02 -7.093e-03 /
-
-! Reaction index: Chemkin #99; RMG #99
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.852e+01 -6.666e+00 -9.738e-01 -2.089e-04 /
- CHEB/ 2.287e+01 5.413e+00 -2.337e-01 -1.223e-01 /
- CHEB/ 6.455e-01 2.115e+00 1.371e-01 -4.479e-02 /
- CHEB/ -6.249e-01 6.968e-01 1.226e-01 3.654e-03 /
- CHEB/ -6.921e-01 2.252e-01 6.934e-02 -3.075e-03 /
- CHEB/ -3.781e-01 9.105e-02 4.295e-02 -4.643e-03 /
-
-! Reaction index: Chemkin #100; RMG #100
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.319e+01 -4.027e+00 -7.796e-01 -5.878e-03 /
- CHEB/ 1.956e+01 3.998e+00 -1.721e-01 -9.907e-02 /
- CHEB/ 2.151e-01 1.558e+00 8.633e-02 -3.784e-02 /
- CHEB/ -5.396e-01 5.501e-01 8.266e-02 6.623e-03 /
- CHEB/ -4.379e-01 2.426e-01 3.420e-02 3.714e-04 /
- CHEB/ -2.586e-01 1.350e-01 2.999e-02 -1.215e-02 /
-
-! Reaction index: Chemkin #101; RMG #101
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.015e+00 -1.050e+00 -6.406e-01 -1.249e-02 /
- CHEB/ 2.554e+00 3.122e+00 -3.763e-02 -8.240e-02 /
- CHEB/ -7.542e-02 1.075e+00 1.333e-01 -4.325e-02 /
- CHEB/ -4.447e-01 2.693e-01 1.421e-01 6.579e-03 /
- CHEB/ -3.185e-01 2.863e-02 6.172e-02 1.940e-02 /
- CHEB/ -1.611e-01 8.962e-03 1.990e-02 7.460e-03 /
-
-! Reaction index: Chemkin #102; RMG #102
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.227e+00 -1.559e+00 -4.476e-01 1.771e-02 /
- CHEB/ 1.334e+01 3.139e+00 -2.323e-01 -9.588e-02 /
- CHEB/ -1.038e+00 1.434e+00 1.064e-01 -5.559e-02 /
- CHEB/ -8.662e-01 4.984e-01 1.472e-01 -6.395e-03 /
- CHEB/ -4.569e-01 1.056e-01 9.634e-02 1.294e-02 /
- CHEB/ -2.108e-01 -2.165e-02 4.730e-02 1.401e-02 /
-
-! Reaction index: Chemkin #103; RMG #103
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.062e+00 -2.240e+00 -6.685e-01 1.973e-02 /
- CHEB/ 1.068e+01 4.002e+00 -9.888e-02 -1.466e-01 /
- CHEB/ -1.087e+00 1.460e+00 2.202e-01 -2.773e-02 /
- CHEB/ -7.260e-01 3.981e-01 1.606e-01 1.589e-02 /
- CHEB/ -3.609e-01 4.628e-02 8.242e-02 1.398e-02 /
- CHEB/ -2.109e-01 -4.322e-02 3.818e-02 1.006e-02 /
-
-! Reaction index: Chemkin #104; RMG #104
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.442e+00 -1.229e+00 -5.552e-01 1.231e-02 /
- CHEB/ 1.661e+00 2.282e+00 3.528e-02 -1.094e-01 /
- CHEB/ -2.622e-01 7.443e-01 2.121e-01 -3.193e-02 /
- CHEB/ -2.632e-01 7.947e-02 1.540e-01 2.146e-02 /
- CHEB/ -1.651e-01 -4.483e-02 4.914e-02 3.359e-02 /
- CHEB/ -1.206e-01 -7.943e-03 -1.374e-03 1.878e-02 /
-
-! Reaction index: Chemkin #105; RMG #105
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N8-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.989e-01 -5.324e+00 -8.463e-01 -7.672e-03 /
- CHEB/ 8.074e+00 4.389e+00 -6.486e-02 -1.202e-01 /
- CHEB/ 8.562e-01 1.572e+00 1.900e-01 -3.114e-02 /
- CHEB/ -3.041e-01 4.378e-01 1.271e-01 1.404e-02 /
- CHEB/ -4.680e-01 9.270e-02 6.676e-02 -7.296e-04 /
- CHEB/ -2.749e-01 3.371e-03 4.747e-02 -7.596e-03 /
-
-! Reaction index: Chemkin #106; RMG #106
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.082e+00 4.393e-01 -1.994e-01 -2.916e-02 /
- CHEB/ 1.135e+01 1.210e+00 -1.232e-01 2.370e-02 /
- CHEB/ -6.544e-01 7.515e-01 -1.516e-01 -2.447e-02 /
- CHEB/ -4.615e-01 5.077e-01 -4.377e-02 -3.473e-02 /
- CHEB/ -2.785e-01 2.643e-01 2.531e-02 -2.768e-02 /
- CHEB/ -1.446e-01 9.838e-02 4.755e-02 -1.735e-02 /
-
-! Reaction index: Chemkin #107; RMG #107
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.403e+00 -1.063e+00 -1.604e-01 -1.448e-03 /
- CHEB/ 1.067e+01 1.692e+00 -2.645e-01 -1.213e-02 /
- CHEB/ -7.055e-02 1.244e+00 -1.361e-01 -2.844e-02 /
- CHEB/ -6.951e-01 7.346e-01 -1.548e-02 -3.336e-02 /
- CHEB/ -5.260e-01 3.331e-01 4.656e-02 -2.234e-02 /
- CHEB/ -2.866e-01 1.001e-01 5.168e-02 -5.322e-03 /
-
-! Reaction index: Chemkin #108; RMG #108
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.759e+00 -1.163e+00 -2.350e-01 -1.781e-02 /
- CHEB/ 1.748e+01 1.706e+00 -2.664e-01 1.068e-02 /
- CHEB/ 5.018e-02 1.156e+00 -1.849e-01 -4.276e-02 /
- CHEB/ -5.342e-01 7.113e-01 -2.640e-02 -4.611e-02 /
- CHEB/ -3.910e-01 3.454e-01 5.011e-02 -3.261e-02 /
- CHEB/ -1.837e-01 1.300e-01 6.091e-02 -1.454e-02 /
-
-! Reaction index: Chemkin #109; RMG #109
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.867e+00 6.242e-01 -1.086e-01 -1.762e-03 /
- CHEB/ 1.347e+01 1.136e+00 -1.814e-01 -8.766e-03 /
- CHEB/ 5.721e-01 8.544e-01 -9.729e-02 -1.861e-02 /
- CHEB/ -8.682e-01 5.288e-01 -1.416e-02 -2.256e-02 /
- CHEB/ -4.475e-01 2.649e-01 3.401e-02 -1.717e-02 /
- CHEB/ -1.491e-01 1.015e-01 4.512e-02 -7.843e-03 /
-
-! Reaction index: Chemkin #110; RMG #110
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.661e+00 -2.650e+00 -2.391e-01 3.372e-03 /
- CHEB/ 1.743e+01 2.354e+00 -3.601e-01 -1.816e-02 /
- CHEB/ 1.973e-01 1.592e+00 -1.383e-01 -4.660e-02 /
- CHEB/ -7.124e-01 8.382e-01 2.330e-02 -4.389e-02 /
- CHEB/ -6.118e-01 3.349e-01 7.323e-02 -2.030e-02 /
- CHEB/ -2.907e-01 9.683e-02 5.139e-02 5.813e-04 /
-
-! Reaction index: Chemkin #111; RMG #111
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.447e+00 4.660e-01 -1.069e-01 -8.415e-04 /
- CHEB/ 1.213e+01 8.725e-01 -1.917e-01 -5.453e-03 /
- CHEB/ -5.513e-01 7.150e-01 -1.355e-01 -1.400e-02 /
- CHEB/ -4.564e-01 5.105e-01 -6.794e-02 -2.153e-02 /
- CHEB/ -3.074e-01 3.141e-01 -1.176e-02 -2.371e-02 /
- CHEB/ -1.835e-01 1.630e-01 2.051e-02 -2.013e-02 /
-
-! Reaction index: Chemkin #112; RMG #112
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.416e+00 2.060e+00 -1.550e-01 -2.796e-02 /
- CHEB/ -4.897e-01 7.598e-01 -3.169e-03 2.455e-02 /
- CHEB/ -4.680e-01 3.014e-01 -9.915e-02 -7.739e-03 /
- CHEB/ -2.407e-01 2.617e-01 -4.491e-02 -2.272e-02 /
- CHEB/ -1.494e-01 1.559e-01 6.546e-03 -1.907e-02 /
- CHEB/ -7.965e-02 6.199e-02 2.534e-02 -1.566e-02 /
-
-! Reaction index: Chemkin #113; RMG #113
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.474e+01 -1.692e+00 -5.503e-01 1.138e-02 /
- CHEB/ 2.141e+01 2.762e+00 -1.611e-01 -6.520e-02 /
- CHEB/ -8.433e-02 1.186e+00 4.661e-02 -5.344e-02 /
- CHEB/ -6.865e-01 5.858e-01 7.085e-02 -8.206e-03 /
- CHEB/ -5.077e-01 2.306e-01 6.121e-02 -2.463e-03 /
- CHEB/ -2.098e-01 3.200e-02 4.656e-02 -1.548e-03 /
-
-! Reaction index: Chemkin #114; RMG #114
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.196e+01 -2.136e+00 -7.607e-01 -1.690e-02 /
- CHEB/ 1.827e+01 3.315e+00 1.504e-02 -7.584e-02 /
- CHEB/ -1.553e-01 1.207e+00 1.023e-01 -2.031e-02 /
- CHEB/ -5.557e-01 5.391e-01 6.574e-02 -8.667e-04 /
- CHEB/ -4.224e-01 2.036e-01 5.373e-02 -7.917e-03 /
- CHEB/ -2.149e-01 2.064e-02 4.533e-02 -5.168e-03 /
-
-! Reaction index: Chemkin #115; RMG #115
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.481e+00 -2.263e+00 -4.036e-01 5.270e-03 /
- CHEB/ 6.778e+00 2.112e+00 -1.814e-01 -4.764e-02 /
- CHEB/ 8.330e-01 1.050e+00 4.903e-03 -5.492e-02 /
- CHEB/ -2.723e-01 4.478e-01 8.658e-02 -2.813e-02 /
- CHEB/ -2.828e-01 1.245e-01 9.062e-02 -1.002e-02 /
- CHEB/ -1.158e-01 -5.011e-03 6.019e-02 3.053e-03 /
-
-! Reaction index: Chemkin #116; RMG #116
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N8-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.853e+00 -1.222e+00 -1.239e-01 1.904e-03 /
- CHEB/ 2.969e+00 1.357e+00 -1.819e-01 -1.123e-02 /
- CHEB/ 1.888e-01 9.260e-01 -6.506e-02 -2.545e-02 /
- CHEB/ -3.369e-01 4.772e-01 2.550e-02 -2.473e-02 /
- CHEB/ -3.360e-01 1.539e-01 6.013e-02 -1.382e-02 /
- CHEB/ -1.634e-01 -7.308e-03 5.020e-02 -2.123e-03 /
-
-! Reaction index: Chemkin #117; RMG #117
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.022e+00 -2.565e+00 -3.117e-01 -1.443e-02 /
- CHEB/ 1.599e+01 2.662e+00 -3.434e-01 -2.528e-04 /
- CHEB/ 3.689e-02 1.663e+00 -1.462e-01 -6.426e-02 /
- CHEB/ -6.038e-01 8.387e-01 5.369e-02 -5.385e-02 /
- CHEB/ -5.658e-01 2.842e-01 1.020e-01 -2.288e-02 /
- CHEB/ -2.976e-01 3.992e-02 6.924e-02 1.993e-03 /
-
-! Reaction index: Chemkin #118; RMG #118
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.881e+00 5.250e-01 -1.147e-01 -1.268e-03 /
- CHEB/ 1.238e+01 9.708e-01 -2.003e-01 -7.714e-03 /
- CHEB/ -6.128e-01 7.664e-01 -1.287e-01 -1.858e-02 /
- CHEB/ -4.823e-01 5.136e-01 -4.885e-02 -2.615e-02 /
- CHEB/ -3.062e-01 2.878e-01 9.239e-03 -2.509e-02 /
- CHEB/ -1.712e-01 1.306e-01 3.469e-02 -1.711e-02 /
-
-! Reaction index: Chemkin #119; RMG #119
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.369e+01 -9.161e-01 -2.462e-01 -1.754e-02 /
- CHEB/ 1.945e+01 2.050e+00 -2.648e-01 2.243e-03 /
- CHEB/ 1.082e-01 1.268e+00 -1.167e-01 -5.104e-02 /
- CHEB/ -5.406e-01 6.478e-01 4.968e-02 -4.338e-02 /
- CHEB/ -4.303e-01 2.381e-01 8.760e-02 -1.950e-02 /
- CHEB/ -2.501e-01 5.622e-02 6.672e-02 2.043e-04 /
-
-! Reaction index: Chemkin #120; RMG #120
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.467e+01 -4.046e+00 -3.961e-01 -2.036e-04 /
- CHEB/ 2.102e+01 3.342e+00 -4.481e-01 -2.249e-02 /
- CHEB/ 4.681e-01 1.984e+00 -1.130e-01 -8.333e-02 /
- CHEB/ -6.463e-01 8.998e-01 9.737e-02 -5.489e-02 /
- CHEB/ -6.328e-01 2.823e-01 1.174e-01 -1.335e-02 /
- CHEB/ -3.123e-01 5.792e-02 6.041e-02 8.703e-03 /
-
-! Reaction index: Chemkin #121; RMG #121
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.770e+00 -1.108e+00 -2.331e-01 -1.348e-02 /
- CHEB/ 1.716e+01 1.757e+00 -2.813e-01 4.780e-03 /
- CHEB/ -2.505e-02 1.184e+00 -1.749e-01 -4.579e-02 /
- CHEB/ -4.839e-01 7.034e-01 -1.300e-02 -4.940e-02 /
- CHEB/ -3.442e-01 3.318e-01 6.238e-02 -3.177e-02 /
- CHEB/ -1.842e-01 1.186e-01 6.570e-02 -1.225e-02 /
-
-! Reaction index: Chemkin #122; RMG #122
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.317e+00 2.129e+00 -1.602e-01 -2.870e-02 /
- CHEB/ -5.605e-01 8.542e-01 -7.531e-03 2.298e-02 /
- CHEB/ -5.417e-01 3.527e-01 -8.626e-02 -1.243e-02 /
- CHEB/ -2.682e-01 2.546e-01 -1.938e-02 -2.580e-02 /
- CHEB/ -1.445e-01 1.163e-01 3.117e-02 -1.720e-02 /
- CHEB/ -6.290e-02 1.905e-02 3.965e-02 -8.060e-03 /
-
-! Reaction index: Chemkin #123; RMG #123
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.060e+00 -4.133e-01 -3.017e-01 1.087e-02 /
- CHEB/ 1.553e+01 2.224e+00 -2.559e-01 -3.959e-02 /
- CHEB/ -4.854e-01 1.097e+00 3.788e-02 -5.766e-02 /
- CHEB/ -7.098e-01 4.511e-01 1.027e-01 -2.350e-02 /
- CHEB/ -4.002e-01 1.507e-01 7.212e-02 5.441e-03 /
- CHEB/ -1.912e-01 9.264e-03 4.266e-02 1.022e-02 /
-
-! Reaction index: Chemkin #124; RMG #124
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.722e+00 -1.081e+00 -5.252e-01 9.150e-03 /
- CHEB/ 1.280e+01 3.014e+00 -1.088e-01 -8.706e-02 /
- CHEB/ -5.583e-01 1.117e+00 1.415e-01 -2.662e-02 /
- CHEB/ -5.681e-01 3.848e-01 1.054e-01 -2.165e-03 /
- CHEB/ -3.196e-01 1.126e-01 5.682e-02 4.917e-03 /
- CHEB/ -1.995e-01 -5.362e-03 3.506e-02 4.866e-03 /
-
-! Reaction index: Chemkin #125; RMG #125
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.794e+00 -7.102e-01 -2.770e-01 1.689e-02 /
- CHEB/ 3.282e+00 1.424e+00 -1.203e-01 -5.065e-02 /
- CHEB/ 2.337e-01 6.985e-01 3.762e-02 -3.957e-02 /
- CHEB/ -2.228e-01 2.757e-01 7.659e-02 -1.475e-02 /
- CHEB/ -1.865e-01 6.885e-02 6.654e-02 2.896e-04 /
- CHEB/ -1.002e-01 -1.096e-02 4.142e-02 7.707e-03 /
-
-! Reaction index: Chemkin #126; RMG #126
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N11-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.006e+00 -2.715e+00 -2.595e-01 -4.749e-03 /
- CHEB/ 6.333e+00 2.237e+00 -2.679e-01 -1.228e-02 /
- CHEB/ 6.854e-01 1.325e+00 -6.077e-02 -5.892e-02 /
- CHEB/ -2.678e-01 5.759e-01 8.565e-02 -4.199e-02 /
- CHEB/ -3.651e-01 1.224e-01 1.068e-01 -1.392e-02 /
- CHEB/ -1.834e-01 -4.537e-02 6.449e-02 4.621e-03 /
-
-! Reaction index: Chemkin #127; RMG #127
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.405e+01 -4.082e+00 -3.875e-01 -7.203e-04 /
- CHEB/ 2.076e+01 3.299e+00 -4.481e-01 -2.093e-02 /
- CHEB/ 3.977e-01 1.976e+00 -1.261e-01 -8.334e-02 /
- CHEB/ -6.562e-01 9.220e-01 8.671e-02 -5.537e-02 /
- CHEB/ -6.045e-01 3.079e-01 1.107e-01 -1.433e-02 /
- CHEB/ -3.005e-01 6.663e-02 5.860e-02 7.253e-03 /
-
-! Reaction index: Chemkin #128; RMG #128
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.196e+00 6.884e-01 -1.138e-01 -4.389e-03 /
- CHEB/ 1.356e+01 1.242e+00 -1.840e-01 -1.524e-02 /
- CHEB/ 5.292e-01 9.107e-01 -8.492e-02 -2.615e-02 /
- CHEB/ -8.960e-01 5.386e-01 6.729e-03 -2.749e-02 /
- CHEB/ -4.596e-01 2.490e-01 5.265e-02 -1.672e-02 /
- CHEB/ -1.440e-01 7.888e-02 5.635e-02 -3.134e-03 /
-
-! Reaction index: Chemkin #129; RMG #129
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.547e+00 5.379e-01 -1.135e-01 -2.764e-03 /
- CHEB/ 1.296e+01 9.888e-01 -1.951e-01 -1.107e-02 /
- CHEB/ -6.146e-01 7.709e-01 -1.205e-01 -2.117e-02 /
- CHEB/ -4.872e-01 5.105e-01 -4.188e-02 -2.639e-02 /
- CHEB/ -3.094e-01 2.868e-01 1.109e-02 -2.279e-02 /
- CHEB/ -1.766e-01 1.358e-01 3.149e-02 -1.384e-02 /
-
-! Reaction index: Chemkin #130; RMG #130
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.130e+00 -2.643e+00 -2.412e-01 2.395e-03 /
- CHEB/ 1.661e+01 2.373e+00 -3.667e-01 -1.910e-02 /
- CHEB/ 1.571e-01 1.614e+00 -1.451e-01 -4.776e-02 /
- CHEB/ -6.139e-01 8.557e-01 1.888e-02 -4.561e-02 /
- CHEB/ -6.006e-01 3.432e-01 7.191e-02 -2.179e-02 /
- CHEB/ -3.356e-01 9.444e-02 5.304e-02 -2.786e-04 /
-
-! Reaction index: Chemkin #131; RMG #131
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.900e+00 -9.041e-01 -2.536e-01 -1.930e-02 /
- CHEB/ 3.721e+00 2.138e+00 -2.401e-01 6.070e-03 /
- CHEB/ 2.698e-01 1.293e+00 -1.189e-01 -5.292e-02 /
- CHEB/ -4.298e-01 6.553e-01 5.076e-02 -4.521e-02 /
- CHEB/ -4.601e-01 1.969e-01 9.144e-02 -2.032e-02 /
- CHEB/ -2.365e-01 -2.799e-03 6.480e-02 -5.389e-04 /
-
-! Reaction index: Chemkin #132; RMG #132
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.019e+01 -4.378e+00 -7.275e-01 1.361e-02 /
- CHEB/ 2.478e+01 4.160e+00 -2.653e-01 -9.791e-02 /
- CHEB/ 3.366e-01 1.852e+00 6.333e-02 -5.061e-02 /
- CHEB/ -8.092e-01 8.214e-01 1.223e-01 -1.825e-02 /
- CHEB/ -7.422e-01 2.410e-01 1.121e-01 -7.201e-03 /
- CHEB/ -3.274e-01 -1.018e-02 5.731e-02 5.900e-03 /
-
-! Reaction index: Chemkin #133; RMG #133
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.724e+01 -4.712e+00 -9.210e-01 -2.439e-02 /
- CHEB/ 2.151e+01 4.655e+00 -8.694e-02 -8.864e-02 /
- CHEB/ 1.966e-01 1.843e+00 9.681e-02 -2.377e-02 /
- CHEB/ -6.795e-01 7.758e-01 1.160e-01 -1.951e-02 /
- CHEB/ -6.477e-01 2.148e-01 1.098e-01 -1.166e-02 /
- CHEB/ -3.269e-01 -2.077e-02 5.766e-02 4.669e-03 /
-
-! Reaction index: Chemkin #134; RMG #134
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.016e+00 -4.986e+00 -6.124e-01 2.313e-02 /
- CHEB/ 9.242e+00 3.773e+00 -3.134e-01 -8.999e-02 /
- CHEB/ 1.019e+00 1.792e+00 7.805e-02 -8.951e-02 /
- CHEB/ -3.831e-01 6.162e-01 1.846e-01 -3.141e-02 /
- CHEB/ -4.712e-01 7.092e-02 1.403e-01 3.441e-03 /
- CHEB/ -2.096e-01 -6.695e-02 5.907e-02 1.389e-02 /
-
-! Reaction index: Chemkin #135; RMG #135
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N11-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.308e+00 -1.137e+00 -1.401e-01 2.589e-03 /
- CHEB/ 2.510e+00 1.478e+00 -1.916e-01 -1.666e-02 /
- CHEB/ 6.062e-02 9.600e-01 -4.297e-02 -3.541e-02 /
- CHEB/ -3.493e-01 4.472e-01 6.138e-02 -3.102e-02 /
- CHEB/ -3.206e-01 1.085e-01 8.616e-02 -1.097e-02 /
- CHEB/ -1.497e-01 -3.807e-02 5.853e-02 7.276e-03 /
-
-! Reaction index: Chemkin #136; RMG #136
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=N14-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.746e+01 -2.456e+00 -3.159e-01 -9.098e-03 /
- CHEB/ 2.228e+01 2.696e+00 -3.806e-01 -1.420e-02 /
- CHEB/ 4.533e-01 1.602e+00 -1.116e-01 -6.705e-02 /
- CHEB/ -5.523e-01 7.507e-01 7.720e-02 -4.861e-02 /
- CHEB/ -4.879e-01 2.932e-01 9.480e-02 -1.512e-02 /
- CHEB/ -2.809e-01 1.035e-01 5.869e-02 2.519e-03 /
-
-! Reaction index: Chemkin #137; RMG #137
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N14-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.801e+01 -5.515e+00 -4.920e-01 1.213e-02 /
- CHEB/ 2.351e+01 4.020e+00 -5.281e-01 -4.617e-02 /
- CHEB/ 7.393e-01 2.248e+00 -7.906e-02 -1.003e-01 /
- CHEB/ -6.755e-01 9.530e-01 1.320e-01 -5.089e-02 /
- CHEB/ -6.588e-01 3.063e-01 1.209e-01 -3.262e-03 /
- CHEB/ -3.216e-01 9.594e-02 4.949e-02 1.182e-02 /
-
-! Reaction index: Chemkin #138; RMG #138
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N14-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.936e+00 4.726e-01 -1.064e-01 5.031e-04 /
- CHEB/ 1.223e+01 8.824e-01 -1.891e-01 -3.429e-03 /
- CHEB/ 4.196e-01 7.179e-01 -1.299e-01 -1.336e-02 /
- CHEB/ -7.137e-01 5.089e-01 -6.111e-02 -2.172e-02 /
- CHEB/ -2.979e-01 3.138e-01 -7.121e-03 -2.360e-02 /
- CHEB/ -1.607e-01 1.674e-01 2.127e-02 -1.922e-02 /
-
-! Reaction index: Chemkin #139; RMG #139
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N14-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.185e+00 5.649e-01 -1.945e-01 -2.262e-02 /
- CHEB/ 3.241e+00 1.281e+00 -1.634e-01 1.702e-02 /
- CHEB/ 2.200e-01 7.994e-01 -1.334e-01 -3.551e-02 /
- CHEB/ -3.481e-01 4.852e-01 -4.412e-03 -3.985e-02 /
- CHEB/ -2.899e-01 2.133e-01 5.180e-02 -2.817e-02 /
- CHEB/ -1.200e-01 6.595e-02 5.590e-02 -1.233e-02 /
-
-! Reaction index: Chemkin #140; RMG #140
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N14-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.406e+01 -1.756e+00 -4.668e-01 2.880e-02 /
- CHEB/ 2.036e+01 2.654e+00 -2.429e-01 -7.877e-02 /
- CHEB/ -5.497e-02 1.217e+00 6.275e-02 -5.262e-02 /
- CHEB/ -7.012e-01 5.839e-01 6.843e-02 -5.945e-03 /
- CHEB/ -5.234e-01 2.516e-01 4.982e-02 1.327e-03 /
- CHEB/ -2.312e-01 6.057e-02 3.663e-02 4.757e-04 /
-
-! Reaction index: Chemkin #141; RMG #141
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N14-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.135e+01 -2.240e+00 -6.882e-01 3.567e-03 /
- CHEB/ 1.729e+01 3.263e+00 -5.972e-02 -9.484e-02 /
- CHEB/ -1.345e-01 1.233e+00 1.222e-01 -1.777e-02 /
- CHEB/ -5.736e-01 5.371e-01 6.234e-02 2.440e-03 /
- CHEB/ -4.405e-01 2.259e-01 4.163e-02 -4.363e-03 /
- CHEB/ -2.381e-01 5.000e-02 3.525e-02 -3.928e-03 /
-
-! Reaction index: Chemkin #142; RMG #142
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N14-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.765e+00 -2.269e+00 -3.682e-01 1.921e-02 /
- CHEB/ 6.103e+00 2.037e+00 -2.132e-01 -5.850e-02 /
- CHEB/ 7.792e-01 1.053e+00 9.487e-03 -5.000e-02 /
- CHEB/ -2.899e-01 4.551e-01 8.459e-02 -2.775e-02 /
- CHEB/ -3.078e-01 1.488e-01 8.528e-02 -1.041e-02 /
- CHEB/ -1.444e-01 2.607e-02 5.456e-02 1.822e-03 /
-
-! Reaction index: Chemkin #143; RMG #143
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N14-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.400e-01 -4.231e+00 -3.497e-01 5.664e-03 /
- CHEB/ 8.784e+00 2.914e+00 -3.683e-01 -2.923e-02 /
- CHEB/ 1.004e+00 1.652e+00 -5.520e-02 -7.840e-02 /
- CHEB/ -3.240e-01 6.944e-01 1.125e-01 -4.786e-02 /
- CHEB/ -4.165e-01 1.807e-01 1.159e-01 -1.195e-02 /
- CHEB/ -2.034e-01 3.640e-03 6.129e-02 3.882e-03 /
-
-! Reaction index: Chemkin #144; RMG #144
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=N14-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.156e+01 -9.157e-01 -1.888e-01 -3.109e-03 /
- CHEB/ 1.862e+01 1.893e+00 -2.850e-01 -2.178e-02 /
- CHEB/ 2.297e-01 1.275e+00 -1.015e-01 -4.099e-02 /
- CHEB/ -7.032e-01 6.693e-01 3.519e-02 -3.779e-02 /
- CHEB/ -4.821e-01 2.848e-01 7.239e-02 -1.572e-02 /
- CHEB/ -2.415e-01 1.050e-01 5.232e-02 3.150e-03 /
-
-! Reaction index: Chemkin #145; RMG #145
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N14-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.076e+01 -9.842e-01 -1.847e-01 -9.585e-04 /
- CHEB/ 1.778e+01 1.792e+00 -2.898e-01 -1.487e-02 /
- CHEB/ 2.413e-01 1.238e+00 -1.225e-01 -3.487e-02 /
- CHEB/ -5.778e-01 6.824e-01 9.102e-03 -3.596e-02 /
- CHEB/ -4.647e-01 3.103e-01 5.623e-02 -1.969e-02 /
- CHEB/ -2.888e-01 1.178e-01 5.130e-02 -4.639e-03 /
-
-! Reaction index: Chemkin #146; RMG #146
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N14-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.320e+00 7.119e-01 -1.817e-01 -2.081e-02 /
- CHEB/ 4.954e+00 1.461e+00 -1.511e-01 1.067e-02 /
- CHEB/ 4.045e-01 8.583e-01 -8.858e-02 -3.561e-02 /
- CHEB/ -3.567e-01 4.522e-01 4.017e-02 -2.951e-02 /
- CHEB/ -3.118e-01 1.523e-01 6.683e-02 -1.366e-02 /
- CHEB/ -1.865e-01 2.411e-02 5.398e-02 -1.507e-03 /
-
-! Reaction index: Chemkin #147; RMG #147
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N14-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.167e+01 -2.703e+00 -6.655e-01 5.777e-03 /
- CHEB/ 2.580e+01 3.513e+00 -1.682e-01 -9.512e-02 /
- CHEB/ 4.205e-01 1.465e+00 8.987e-02 -3.438e-02 /
- CHEB/ -7.175e-01 6.595e-01 1.160e-01 -1.066e-02 /
- CHEB/ -6.205e-01 2.133e-01 9.904e-02 -4.558e-03 /
- CHEB/ -2.962e-01 1.474e-02 5.272e-02 5.108e-03 /
-
-! Reaction index: Chemkin #148; RMG #148
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N14-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.869e+01 -3.037e+00 -8.545e-01 -3.444e-02 /
- CHEB/ 2.252e+01 3.979e+00 9.415e-03 -8.215e-02 /
- CHEB/ 2.925e-01 1.454e+00 1.215e-01 -7.623e-03 /
- CHEB/ -5.775e-01 6.139e-01 1.103e-01 -1.150e-02 /
- CHEB/ -5.275e-01 1.882e-01 9.547e-02 -8.249e-03 /
- CHEB/ -2.997e-01 6.338e-03 5.159e-02 4.003e-03 /
-
-! Reaction index: Chemkin #149; RMG #149
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N14-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.305e+00 -3.444e+00 -5.115e-01 7.540e-03 /
- CHEB/ 1.020e+01 3.080e+00 -2.320e-01 -7.360e-02 /
- CHEB/ 1.200e+00 1.361e+00 9.107e-02 -6.570e-02 /
- CHEB/ -2.372e-01 4.284e-01 1.671e-01 -1.932e-02 /
- CHEB/ -3.738e-01 8.201e-02 1.080e-01 6.699e-03 /
- CHEB/ -2.133e-01 -6.261e-03 4.727e-02 1.099e-02 /
-
-! Reaction index: Chemkin #150; RMG #150
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N14-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.558e+00 -1.055e+00 -1.147e-01 -4.761e-03 /
- CHEB/ 5.914e+00 1.645e+00 -1.794e-01 -3.202e-03 /
- CHEB/ 2.814e-01 9.485e-01 9.492e-03 -3.006e-02 /
- CHEB/ -3.913e-01 3.807e-01 8.934e-02 -1.586e-02 /
- CHEB/ -3.597e-01 6.856e-02 8.045e-02 3.546e-03 /
- CHEB/ -1.888e-01 -3.683e-02 3.890e-02 1.172e-02 /
-
-! Reaction index: Chemkin #151; RMG #151
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=N16-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.400e+01 -4.167e+00 -3.339e-01 9.435e-03 /
- CHEB/ 2.019e+01 3.078e+00 -4.542e-01 -3.127e-02 /
- CHEB/ 5.391e-01 1.927e+00 -1.237e-01 -6.803e-02 /
- CHEB/ -6.466e-01 9.237e-01 6.504e-02 -4.954e-02 /
- CHEB/ -6.644e-01 3.408e-01 9.277e-02 -1.402e-02 /
- CHEB/ -3.465e-01 1.064e-01 4.942e-02 5.435e-03 /
-
-! Reaction index: Chemkin #152; RMG #152
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N16-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.906e+00 -2.399e+00 -3.274e-01 -6.007e-03 /
- CHEB/ 7.250e+00 2.787e+00 -3.610e-01 -1.516e-02 /
- CHEB/ 6.666e-01 1.656e+00 -9.808e-02 -7.137e-02 /
- CHEB/ -4.835e-01 7.523e-01 8.538e-02 -4.945e-02 /
- CHEB/ -5.401e-01 2.242e-01 1.071e-01 -1.611e-02 /
- CHEB/ -2.624e-01 3.193e-02 5.999e-02 2.956e-03 /
-
-! Reaction index: Chemkin #153; RMG #153
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N16-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.441e+01 -5.655e+00 -8.386e-01 1.406e-02 /
- CHEB/ 2.769e+01 4.708e+00 -2.874e-01 -1.101e-01 /
- CHEB/ 7.110e-01 2.065e+00 6.915e-02 -4.809e-02 /
- CHEB/ -8.312e-01 8.701e-01 1.444e-01 -2.272e-02 /
- CHEB/ -7.976e-01 2.440e-01 1.211e-01 -3.064e-03 /
- CHEB/ -3.340e-01 1.748e-02 4.578e-02 9.071e-03 /
-
-! Reaction index: Chemkin #154; RMG #154
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N16-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.135e+01 -5.927e+00 -1.018e+00 -2.847e-02 /
- CHEB/ 2.433e+01 5.153e+00 -1.167e-01 -8.929e-02 /
- CHEB/ 5.542e-01 2.050e+00 9.149e-02 -2.775e-02 /
- CHEB/ -7.000e-01 8.308e-01 1.387e-01 -2.599e-02 /
- CHEB/ -7.037e-01 2.237e-01 1.197e-01 -6.431e-03 /
- CHEB/ -3.367e-01 1.191e-02 4.627e-02 8.209e-03 /
-
-! Reaction index: Chemkin #155; RMG #155
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N16-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.650e+00 -6.338e+00 -7.362e-01 3.268e-02 /
- CHEB/ 1.164e+01 4.475e+00 -3.669e-01 -1.134e-01 /
- CHEB/ 1.340e+00 2.045e+00 1.110e-01 -9.827e-02 /
- CHEB/ -4.098e-01 6.639e-01 2.130e-01 -2.867e-02 /
- CHEB/ -5.418e-01 9.280e-02 1.438e-01 6.761e-03 /
- CHEB/ -2.443e-01 -1.409e-02 5.022e-02 1.229e-02 /
-
-! Reaction index: Chemkin #156; RMG #156
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N16-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.561e+00 -2.706e+00 -2.264e-01 8.055e-03 /
- CHEB/ 5.777e+00 2.145e+00 -2.863e-01 -2.721e-02 /
- CHEB/ 6.526e-01 1.312e+00 -4.858e-02 -5.379e-02 /
- CHEB/ -4.006e-01 5.795e-01 8.590e-02 -3.952e-02 /
- CHEB/ -4.164e-01 1.573e-01 9.830e-02 -1.118e-02 /
- CHEB/ -1.828e-01 7.105e-03 5.159e-02 6.447e-03 /
-
-! Reaction index: Chemkin #157; RMG #157
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=N17-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.646e+00 5.124e-01 -1.875e-01 -2.295e-02 /
- CHEB/ 3.470e+00 1.194e+00 -1.656e-01 1.728e-02 /
- CHEB/ 2.979e-01 7.800e-01 -1.509e-01 -3.224e-02 /
- CHEB/ -2.223e-01 5.133e-01 -2.916e-02 -3.799e-02 /
- CHEB/ -2.819e-01 2.542e-01 3.604e-02 -3.178e-02 /
- CHEB/ -1.742e-01 9.258e-02 5.624e-02 -2.017e-02 /
-
-! Reaction index: Chemkin #158; RMG #158
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N17-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.941e+01 -3.007e+00 -6.421e-01 1.479e-02 /
- CHEB/ 2.466e+01 3.274e+00 -2.113e-01 -8.907e-02 /
- CHEB/ 3.138e-01 1.431e+00 3.352e-02 -3.991e-02 /
- CHEB/ -6.950e-01 7.179e-01 6.982e-02 -1.412e-02 /
- CHEB/ -5.358e-01 2.962e-01 7.791e-02 -1.322e-02 /
- CHEB/ -2.250e-01 6.565e-02 5.292e-02 -4.154e-03 /
-
-! Reaction index: Chemkin #159; RMG #159
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N17-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.649e+01 -3.371e+00 -8.391e-01 -2.263e-02 /
- CHEB/ 2.142e+01 3.773e+00 -3.262e-02 -8.175e-02 /
- CHEB/ 1.938e-01 1.431e+00 6.914e-02 -1.128e-02 /
- CHEB/ -5.667e-01 6.772e-01 6.352e-02 -1.437e-02 /
- CHEB/ -4.466e-01 2.745e-01 7.549e-02 -1.866e-02 /
- CHEB/ -2.292e-01 5.733e-02 5.380e-02 -5.774e-03 /
-
-! Reaction index: Chemkin #160; RMG #160
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N17-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.328e+00 -3.702e+00 -5.011e-01 1.426e-02 /
- CHEB/ 9.347e+00 2.816e+00 -2.814e-01 -6.339e-02 /
- CHEB/ 1.075e+00 1.385e+00 1.351e-02 -7.301e-02 /
- CHEB/ -2.887e-01 5.624e-01 1.300e-01 -4.004e-02 /
- CHEB/ -3.047e-01 1.742e-01 1.160e-01 -1.010e-02 /
- CHEB/ -1.408e-01 3.293e-02 6.346e-02 6.294e-03 /
-
-! Reaction index: Chemkin #161; RMG #161
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N17-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.279e+00 -2.798e+00 -2.096e-01 6.204e-03 /
- CHEB/ 5.830e+00 2.037e+00 -2.874e-01 -1.986e-02 /
- CHEB/ 6.921e-01 1.305e+00 -8.114e-02 -4.507e-02 /
- CHEB/ -2.898e-01 6.288e-01 4.885e-02 -3.808e-02 /
- CHEB/ -4.143e-01 2.006e-01 8.042e-02 -1.808e-02 /
- CHEB/ -2.288e-01 1.466e-02 5.616e-02 -3.612e-03 /
-
-! Reaction index: Chemkin #162; RMG #162
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=N_SHARED(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.679e+01 -2.523e-02 -4.790e-01 5.335e-03 /
- CHEB/ 2.066e+01 2.391e+00 -7.401e-02 -5.616e-02 /
- CHEB/ 9.266e-02 8.497e-01 1.077e-01 -5.454e-02 /
- CHEB/ -5.202e-01 3.588e-01 1.084e-01 -1.292e-03 /
- CHEB/ -3.943e-01 9.811e-02 6.743e-02 1.033e-02 /
- CHEB/ -1.442e-01 -3.075e-02 3.757e-02 8.592e-03 /
-
-! Reaction index: Chemkin #163; RMG #163
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=N_SHARED(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.405e+01 -4.980e-01 -6.886e-01 -1.882e-02 /
- CHEB/ 1.758e+01 2.943e+00 1.013e-01 -7.225e-02 /
- CHEB/ 3.608e-02 8.616e-01 1.694e-01 -1.970e-02 /
- CHEB/ -3.855e-01 3.059e-01 1.011e-01 9.194e-03 /
- CHEB/ -3.081e-01 7.279e-02 5.510e-02 5.648e-03 /
- CHEB/ -1.509e-01 -3.738e-02 3.258e-02 5.233e-03 /
-
-! Reaction index: Chemkin #164; RMG #164
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=N_SHARED(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.452e-01 -6.184e-01 -3.257e-01 2.898e-03 /
- CHEB/ 6.432e+00 1.525e+00 -6.466e-02 -4.115e-02 /
- CHEB/ 1.066e+00 6.363e-01 5.957e-02 -4.075e-02 /
- CHEB/ -7.659e-02 2.157e-01 8.970e-02 -1.019e-02 /
- CHEB/ -1.725e-01 2.862e-02 6.457e-02 4.705e-03 /
- CHEB/ -6.633e-02 -2.486e-02 2.840e-02 1.110e-02 /
-
-! Reaction index: Chemkin #165; RMG #165
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=N_SHARED(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.438e-01 -1.130e+00 -1.762e-01 -9.219e-03 /
- CHEB/ 6.088e+00 1.562e+00 -1.578e-01 -1.940e-03 /
- CHEB/ 9.659e-01 9.127e-01 -3.963e-02 -3.829e-02 /
- CHEB/ -7.221e-02 3.890e-01 5.956e-02 -2.603e-02 /
- CHEB/ -2.633e-01 5.912e-02 7.528e-02 -9.278e-03 /
- CHEB/ -1.326e-01 -6.285e-02 4.605e-02 1.874e-03 /
-
-! Reaction index: Chemkin #166; RMG #166
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=AN1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.742e+00 1.090e+00 -1.313e-01 -3.698e-03 /
- CHEB/ 2.357e+00 1.742e+00 -1.364e-01 -2.546e-02 /
- CHEB/ -1.176e+00 9.096e-01 4.226e-02 -2.741e-02 /
- CHEB/ -6.641e-01 2.981e-01 9.246e-02 -9.208e-04 /
- CHEB/ -2.866e-01 3.039e-02 5.828e-02 1.501e-02 /
- CHEB/ -1.108e-01 -4.381e-02 2.585e-02 1.011e-02 /
-
-! Reaction index: Chemkin #167; RMG #167
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=AN1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.811e+00 -2.063e-01 -3.953e-01 3.837e-02 /
- CHEB/ 1.837e+00 1.515e+00 2.611e-02 -9.358e-02 /
- CHEB/ -1.312e-01 5.040e-01 1.756e-01 -3.119e-02 /
- CHEB/ -3.282e-01 1.721e-01 1.062e-01 1.479e-02 /
- CHEB/ -2.238e-01 2.370e-02 4.684e-02 2.337e-02 /
- CHEB/ -9.922e-02 -4.091e-02 1.089e-02 1.926e-02 /
-
-! Reaction index: Chemkin #168; RMG #168
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=AN1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.534e+00 -4.354e+00 -7.001e-01 6.951e-03 /
- CHEB/ 8.386e+00 3.606e+00 -1.024e-01 -1.044e-01 /
- CHEB/ 9.498e-01 1.476e+00 1.214e-01 -2.981e-02 /
- CHEB/ -4.811e-01 5.947e-01 1.408e-01 -1.116e-02 /
- CHEB/ -5.579e-01 1.095e-01 1.137e-01 -1.442e-03 /
- CHEB/ -2.242e-01 -7.342e-02 4.959e-02 7.245e-03 /
-
-! Reaction index: Chemkin #169; RMG #169
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=AN2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.349e+00 -6.856e-01 -6.114e-01 4.537e-03 /
- CHEB/ 2.101e+00 2.027e+00 2.096e-01 -9.699e-02 /
- CHEB/ -1.283e-01 5.342e-01 2.322e-01 1.091e-03 /
- CHEB/ -1.763e-01 1.273e-01 9.999e-02 2.614e-02 /
- CHEB/ -1.406e-01 5.738e-04 3.247e-02 2.089e-02 /
- CHEB/ -1.099e-01 -4.529e-02 3.256e-03 1.489e-02 /
-
-! Reaction index: Chemkin #170; RMG #170
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=AN2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.728e+00 -4.657e+00 -8.772e-01 -3.634e-02 /
- CHEB/ 8.485e+00 4.022e+00 7.164e-02 -8.283e-02 /
- CHEB/ 8.395e-01 1.456e+00 1.458e-01 -7.720e-03 /
- CHEB/ -3.391e-01 5.520e-01 1.333e-01 -1.255e-02 /
- CHEB/ -4.609e-01 8.799e-02 1.095e-01 -4.251e-03 /
- CHEB/ -2.249e-01 -7.958e-02 4.797e-02 6.900e-03 /
-
-! Reaction index: Chemkin #171; RMG #171
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=A2-A+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.595e+00 -5.245e+00 -5.410e-01 2.090e-02 /
- CHEB/ 1.199e+01 3.148e+00 -1.671e-01 -8.924e-02 /
- CHEB/ 1.529e+00 1.373e+00 1.320e-01 -6.623e-02 /
- CHEB/ -1.413e-01 4.019e-01 1.714e-01 -1.218e-02 /
- CHEB/ -3.427e-01 -1.724e-02 1.112e-01 1.153e-02 /
- CHEB/ -1.447e-01 -9.252e-02 3.668e-02 1.491e-02 /
-
-! Reaction index: Chemkin #172; RMG #172
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2A(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.469e+00 -1.147e+00 -1.578e-01 2.871e-03 /
- CHEB/ 7.561e+00 1.853e+00 -3.129e-01 -3.478e-02 /
- CHEB/ -4.071e-01 9.149e-01 8.493e-02 -6.432e-02 /
- CHEB/ -4.473e-01 3.677e-01 1.686e-01 -1.593e-02 /
- CHEB/ -2.220e-01 -8.029e-03 1.211e-01 2.914e-02 /
- CHEB/ -9.074e-02 -1.066e-01 3.076e-02 3.098e-02 /
-
-! Reaction index: Chemkin #173; RMG #173
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2B(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.175e+01 -5.095e+00 -6.077e-01 5.087e-03 /
- CHEB/ 1.910e+01 3.794e+00 -2.779e-01 -9.807e-02 /
- CHEB/ 2.050e-01 1.691e+00 1.194e-01 -5.738e-02 /
- CHEB/ -6.517e-01 6.421e-01 1.724e-01 6.679e-03 /
- CHEB/ -5.417e-01 1.297e-01 8.467e-02 1.692e-02 /
- CHEB/ -2.484e-01 -2.942e-02 2.364e-02 -1.696e-03 /
-
-! Reaction index: Chemkin #174; RMG #174
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-1(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.443e-01 -2.179e+00 -3.835e-01 1.816e-02 /
- CHEB/ 9.563e+00 2.567e+00 -2.552e-01 -9.493e-02 /
- CHEB/ -3.795e-01 1.169e+00 1.590e-01 -6.877e-02 /
- CHEB/ -5.171e-01 3.606e-01 2.176e-01 1.586e-03 /
- CHEB/ -2.831e-01 -1.773e-02 1.151e-01 3.950e-02 /
- CHEB/ -1.230e-01 -9.694e-02 1.771e-02 3.071e-02 /
-
-! Reaction index: Chemkin #175; RMG #175
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.093e+01 -6.049e+00 -7.761e-01 6.154e-03 /
- CHEB/ 1.786e+01 4.702e+00 -2.886e-01 -1.405e-01 /
- CHEB/ 5.363e-01 1.767e+00 2.344e-01 -5.925e-02 /
- CHEB/ -5.996e-01 5.962e-01 2.036e-01 2.446e-02 /
- CHEB/ -6.384e-01 1.440e-01 8.054e-02 1.763e-02 /
- CHEB/ -2.989e-01 -3.062e-02 3.127e-02 -6.300e-03 /
-
-! Reaction index: Chemkin #176; RMG #176
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.009e+00 -8.100e-01 -1.843e-01 -3.563e-05 /
- CHEB/ 7.155e+00 1.741e+00 -1.541e-01 -3.603e-02 /
- CHEB/ -2.543e-01 8.453e-01 3.797e-02 -3.191e-02 /
- CHEB/ -5.189e-01 2.118e-01 1.146e-01 -1.389e-02 /
- CHEB/ -1.855e-01 -3.457e-02 8.774e-02 8.137e-03 /
- CHEB/ -5.765e-03 -5.039e-02 3.361e-02 1.719e-02 /
-
-! Reaction index: Chemkin #177; RMG #177
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.529e+00 -5.734e+00 -8.201e-01 2.335e-03 /
- CHEB/ 1.534e+01 4.640e+00 -1.829e-01 -1.482e-01 /
- CHEB/ 5.194e-01 1.670e+00 2.441e-01 -3.060e-02 /
- CHEB/ -6.536e-01 6.073e-01 1.869e-01 2.393e-02 /
- CHEB/ -6.229e-01 1.016e-01 8.677e-02 1.300e-02 /
- CHEB/ -2.531e-01 -7.242e-02 2.347e-02 -4.189e-03 /
-
-! Reaction index: Chemkin #178; RMG #178
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.804e+00 3.966e-01 -5.258e-02 -2.938e-03 /
- CHEB/ 1.352e+01 7.127e-01 -8.326e-02 -7.891e-03 /
- CHEB/ -4.497e-01 5.104e-01 -3.172e-02 -1.141e-02 /
- CHEB/ -3.532e-01 2.766e-01 1.850e-02 -1.161e-02 /
- CHEB/ -1.997e-01 9.488e-02 4.335e-02 -6.581e-03 /
- CHEB/ -9.073e-02 -1.024e-03 4.026e-02 7.738e-04 /
-
-! Reaction index: Chemkin #179; RMG #179
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.003e+00 -3.787e+00 -5.356e-01 1.873e-03 /
- CHEB/ 1.760e+01 3.012e+00 -2.539e-01 -8.358e-02 /
- CHEB/ 2.181e-01 1.343e+00 8.327e-02 -6.150e-02 /
- CHEB/ -4.977e-01 5.378e-01 1.518e-01 -3.124e-04 /
- CHEB/ -3.794e-01 1.250e-01 7.765e-02 1.702e-02 /
- CHEB/ -1.635e-01 -5.104e-03 2.223e-02 8.742e-04 /
-
-! Reaction index: Chemkin #180; RMG #180
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.545e+00 -2.490e+00 -3.197e-01 1.081e-02 /
- CHEB/ 1.112e+01 2.424e+00 -3.302e-01 -6.753e-02 /
- CHEB/ -8.121e-02 1.181e+00 9.510e-02 -6.958e-02 /
- CHEB/ -5.093e-01 4.555e-01 1.682e-01 -6.493e-03 /
- CHEB/ -2.868e-01 5.626e-02 1.027e-01 2.696e-02 /
- CHEB/ -1.362e-01 -5.864e-02 2.642e-02 1.777e-02 /
-
-! Reaction index: Chemkin #181; RMG #181
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.319e+01 -6.436e+00 -7.215e-01 9.585e-03 /
- CHEB/ 2.013e+01 4.535e+00 -3.542e-01 -1.172e-01 /
- CHEB/ 4.567e-01 1.990e+00 1.319e-01 -7.105e-02 /
- CHEB/ -6.230e-01 7.137e-01 1.983e-01 -1.873e-03 /
- CHEB/ -5.964e-01 1.293e-01 1.057e-01 1.092e-02 /
- CHEB/ -2.750e-01 -3.514e-02 3.513e-02 -2.777e-03 /
-
-! Reaction index: Chemkin #182; RMG #182
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.730e+00 -3.839e+00 -4.704e-01 1.928e-02 /
- CHEB/ 1.794e+01 2.910e+00 -3.177e-01 -9.914e-02 /
- CHEB/ 2.376e-01 1.375e+00 9.311e-02 -5.733e-02 /
- CHEB/ -5.407e-01 5.543e-01 1.463e-01 3.990e-04 /
- CHEB/ -4.104e-01 1.485e-01 7.278e-02 1.871e-02 /
- CHEB/ -1.913e-01 2.065e-02 1.435e-02 3.456e-03 /
-
-! Reaction index: Chemkin #183; RMG #183
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.769e+01 -4.806e+00 -6.508e-01 1.776e-03 /
- CHEB/ 2.345e+01 3.860e+00 -2.583e-01 -1.121e-01 /
- CHEB/ 5.527e-01 1.581e+00 1.575e-01 -5.358e-02 /
- CHEB/ -5.082e-01 5.388e-01 1.879e-01 9.428e-03 /
- CHEB/ -4.845e-01 1.110e-01 8.667e-02 1.437e-02 /
- CHEB/ -2.590e-01 -1.918e-03 2.903e-02 -3.996e-03 /
-
-! Reaction index: Chemkin #184; RMG #184
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.814e+01 -7.707e+00 -8.424e-01 1.751e-02 /
- CHEB/ 2.455e+01 5.148e+00 -3.732e-01 -1.376e-01 /
- CHEB/ 7.947e-01 2.179e+00 1.557e-01 -7.106e-02 /
- CHEB/ -6.501e-01 7.563e-01 2.031e-01 2.108e-03 /
- CHEB/ -6.646e-01 1.557e-01 1.047e-01 7.750e-03 /
- CHEB/ -2.985e-01 9.905e-03 3.213e-02 -5.335e-03 /
-
-! Reaction index: Chemkin #185; RMG #185
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.308e+01 -5.105e+00 -6.294e-01 7.522e-03 /
- CHEB/ 2.147e+01 3.615e+00 -3.089e-01 -1.035e-01 /
- CHEB/ 4.964e-01 1.583e+00 8.893e-02 -5.871e-02 /
- CHEB/ -5.202e-01 6.346e-01 1.499e-01 -2.283e-03 /
- CHEB/ -4.108e-01 1.983e-01 7.853e-02 4.878e-03 /
- CHEB/ -1.894e-01 4.612e-02 3.202e-02 -1.005e-02 /
-
-! Reaction index: Chemkin #186; RMG #186
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.737e+00 -2.133e+00 -4.632e-01 -1.640e-03 /
- CHEB/ 4.744e+00 2.550e+00 -1.561e-01 -7.616e-02 /
- CHEB/ 4.075e-01 9.735e-01 1.423e-01 -5.737e-02 /
- CHEB/ -3.229e-01 3.080e-01 1.796e-01 1.037e-02 /
- CHEB/ -2.613e-01 -2.396e-03 7.589e-02 3.129e-02 /
- CHEB/ -9.963e-02 -5.686e-02 3.017e-03 1.363e-02 /
-
-! Reaction index: Chemkin #187; RMG #187
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.231e+00 4.530e-01 -5.873e-02 -2.251e-03 /
- CHEB/ 8.456e+00 8.010e-01 -8.595e-02 -8.958e-03 /
- CHEB/ -4.995e-01 5.397e-01 -1.493e-02 -1.581e-02 /
- CHEB/ -3.776e-01 2.533e-01 4.243e-02 -1.284e-02 /
- CHEB/ -1.901e-01 4.838e-02 5.739e-02 -4.154e-04 /
- CHEB/ -6.716e-02 -4.861e-02 4.133e-02 1.090e-02 /
-
-! Reaction index: Chemkin #188; RMG #188
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.056e+00 6.282e-01 -8.195e-02 -1.057e-03 /
- CHEB/ 5.378e+00 8.957e-01 -4.756e-02 -2.403e-02 /
- CHEB/ -4.807e-01 4.101e-01 2.708e-02 -6.340e-03 /
- CHEB/ -2.517e-01 1.078e-01 3.400e-02 7.822e-03 /
- CHEB/ -9.225e-02 -8.137e-03 2.475e-02 4.619e-03 /
- CHEB/ -3.049e-02 -2.858e-02 1.915e-02 1.017e-03 /
-
-! Reaction index: Chemkin #189; RMG #189
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.266e+00 -2.416e+00 -3.682e-01 2.357e-02 /
- CHEB/ 3.690e+00 1.702e+00 -6.654e-02 -1.000e-01 /
- CHEB/ 3.105e-01 6.102e-01 2.009e-01 -3.566e-02 /
- CHEB/ -1.060e-01 1.256e-01 1.718e-01 2.856e-02 /
- CHEB/ -1.088e-01 -5.405e-02 4.755e-02 4.711e-02 /
- CHEB/ -6.854e-02 -5.478e-02 -2.570e-02 2.067e-02 /
-
-! Reaction index: Chemkin #190; RMG #190
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=A2R5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.568e-01 -6.491e+00 -6.869e-01 1.003e-02 /
- CHEB/ 9.877e+00 3.954e+00 -1.848e-01 -1.268e-01 /
- CHEB/ 1.121e+00 1.550e+00 2.020e-01 -4.946e-02 /
- CHEB/ -2.754e-01 4.735e-01 1.933e-01 1.615e-02 /
- CHEB/ -4.148e-01 1.882e-02 9.089e-02 1.305e-02 /
- CHEB/ -1.806e-01 -8.194e-02 2.761e-02 -4.057e-03 /
-
-! Reaction index: Chemkin #191; RMG #191
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2A(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.732e+00 7.745e-01 -1.637e-01 1.242e-02 /
- CHEB/ 1.183e+01 7.886e-01 -3.886e-02 -2.962e-02 /
- CHEB/ -3.579e-01 3.157e-01 6.562e-02 -2.657e-02 /
- CHEB/ -2.508e-01 8.391e-02 6.752e-02 -1.928e-03 /
- CHEB/ -1.445e-01 9.117e-03 3.530e-02 1.272e-02 /
- CHEB/ -8.396e-02 -4.776e-03 1.106e-02 1.289e-02 /
-
-! Reaction index: Chemkin #192; RMG #192
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2B(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.360e+01 -3.688e+00 -4.685e-01 9.321e-03 /
- CHEB/ 2.071e+01 2.982e+00 -2.322e-01 -5.644e-02 /
- CHEB/ 5.829e-01 1.475e+00 3.611e-02 -6.388e-02 /
- CHEB/ -5.280e-01 5.714e-01 1.290e-01 -2.338e-02 /
- CHEB/ -4.736e-01 1.014e-01 1.116e-01 -1.487e-03 /
- CHEB/ -2.044e-01 -5.402e-02 5.755e-02 6.864e-03 /
-
-! Reaction index: Chemkin #193; RMG #193
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-1(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.115e+00 -5.358e-01 -2.913e-01 1.575e-02 /
- CHEB/ 1.182e+01 1.666e+00 -1.139e-01 -5.718e-02 /
- CHEB/ 1.134e-01 6.424e-01 1.274e-01 -5.146e-02 /
- CHEB/ -3.214e-01 1.576e-01 1.324e-01 -2.158e-03 /
- CHEB/ -2.264e-01 1.503e-02 6.229e-02 2.393e-02 /
- CHEB/ -1.202e-01 -2.359e-02 1.822e-02 2.202e-02 /
-
-! Reaction index: Chemkin #194; RMG #194
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.260e+01 -4.681e+00 -6.494e-01 1.382e-02 /
- CHEB/ 1.932e+01 3.910e+00 -2.466e-01 -1.090e-01 /
- CHEB/ 9.440e-01 1.542e+00 1.698e-01 -6.658e-02 /
- CHEB/ -4.747e-01 5.331e-01 1.669e-01 1.218e-03 /
- CHEB/ -5.806e-01 1.179e-01 1.081e-01 4.902e-03 /
- CHEB/ -2.597e-01 -5.847e-02 5.973e-02 5.729e-03 /
-
-! Reaction index: Chemkin #195; RMG #195
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.388e+00 -8.196e-02 -4.128e-01 1.615e-02 /
- CHEB/ 1.222e+01 1.465e+00 6.411e-02 -9.137e-02 /
- CHEB/ -2.774e-01 4.685e-01 1.540e-01 -1.650e-02 /
- CHEB/ -2.632e-01 8.422e-02 9.601e-02 1.907e-02 /
- CHEB/ -1.582e-01 -1.028e-02 3.486e-02 2.188e-02 /
- CHEB/ -8.942e-02 -1.604e-02 4.939e-03 1.327e-02 /
-
-! Reaction index: Chemkin #196; RMG #196
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.019e+01 -4.361e+00 -6.922e-01 7.153e-03 /
- CHEB/ 1.683e+01 3.791e+00 -1.283e-01 -1.114e-01 /
- CHEB/ 9.228e-01 1.466e+00 1.613e-01 -3.422e-02 /
- CHEB/ -5.356e-01 5.543e-01 1.519e-01 -5.531e-03 /
- CHEB/ -5.599e-01 7.021e-02 1.155e-01 9.835e-04 /
- CHEB/ -2.138e-01 -9.569e-02 4.695e-02 9.292e-03 /
-
-! Reaction index: Chemkin #197; RMG #197
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.694e+01 -1.430e+00 -5.091e-01 1.463e-02 /
- CHEB/ 2.559e+01 2.377e+00 -1.873e-02 -1.050e-01 /
- CHEB/ -3.654e-01 8.254e-01 1.908e-01 -3.499e-02 /
- CHEB/ -3.866e-01 1.138e-01 1.599e-01 1.372e-02 /
- CHEB/ -2.151e-01 -5.132e-02 6.400e-02 2.991e-02 /
- CHEB/ -1.327e-01 -2.270e-02 5.094e-03 2.111e-02 /
-
-! Reaction index: Chemkin #198; RMG #198
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.103e+01 -2.330e+00 -3.932e-01 1.276e-03 /
- CHEB/ 1.944e+01 2.125e+00 -1.863e-01 -4.030e-02 /
- CHEB/ 6.545e-01 1.053e+00 -5.848e-03 -5.599e-02 /
- CHEB/ -3.708e-01 4.635e-01 8.113e-02 -2.782e-02 /
- CHEB/ -3.280e-01 1.361e-01 8.807e-02 -1.075e-02 /
- CHEB/ -1.356e-01 -3.381e-04 6.165e-02 1.426e-03 /
-
-! Reaction index: Chemkin #199; RMG #199
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.550e+00 -7.832e-01 -2.545e-01 1.278e-02 /
- CHEB/ 1.401e+01 1.450e+00 -1.432e-01 -4.276e-02 /
- CHEB/ 1.554e-01 7.141e-01 3.049e-02 -4.145e-02 /
- CHEB/ -3.095e-01 2.868e-01 7.410e-02 -1.607e-02 /
- CHEB/ -2.278e-01 7.782e-02 6.522e-02 5.166e-05 /
- CHEB/ -1.181e-01 -7.679e-03 4.327e-02 6.648e-03 /
-
-! Reaction index: Chemkin #200; RMG #200
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.489e+01 -5.072e+00 -5.911e-01 1.811e-02 /
- CHEB/ 2.162e+01 3.766e+00 -3.274e-01 -8.116e-02 /
- CHEB/ 8.194e-01 1.813e+00 6.156e-02 -8.859e-02 /
- CHEB/ -4.983e-01 6.429e-01 1.778e-01 -3.286e-02 /
- CHEB/ -5.258e-01 8.756e-02 1.397e-01 1.575e-03 /
- CHEB/ -2.327e-01 -6.287e-02 6.177e-02 1.268e-02 /
-
-! Reaction index: Chemkin #201; RMG #201
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.091e+01 -2.334e+00 -3.502e-01 1.686e-02 /
- CHEB/ 1.991e+01 2.037e+00 -2.262e-01 -5.399e-02 /
- CHEB/ 6.297e-01 1.062e+00 1.704e-03 -5.004e-02 /
- CHEB/ -4.064e-01 4.720e-01 7.669e-02 -2.696e-02 /
- CHEB/ -3.611e-01 1.616e-01 8.183e-02 -1.102e-02 /
- CHEB/ -1.672e-01 3.028e-02 5.606e-02 1.009e-04 /
-
-! Reaction index: Chemkin #202; RMG #202
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.932e+01 -3.510e+00 -4.985e-01 5.606e-03 /
- CHEB/ 2.494e+01 3.069e+00 -2.397e-01 -6.881e-02 /
- CHEB/ 9.561e-01 1.386e+00 7.641e-02 -6.533e-02 /
- CHEB/ -3.648e-01 4.562e-01 1.614e-01 -2.102e-02 /
- CHEB/ -4.269e-01 9.020e-02 1.102e-01 4.957e-03 /
- CHEB/ -2.347e-01 -6.595e-03 4.997e-02 1.073e-02 /
-
-! Reaction index: Chemkin #203; RMG #203
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.964e+01 -6.427e+00 -7.132e-01 2.852e-02 /
- CHEB/ 2.588e+01 4.459e+00 -3.811e-01 -1.054e-01 /
- CHEB/ 1.132e+00 2.068e+00 9.464e-02 -9.724e-02 /
- CHEB/ -5.369e-01 6.917e-01 2.056e-01 -2.986e-02 /
- CHEB/ -6.023e-01 1.080e-01 1.429e-01 5.487e-03 /
- CHEB/ -2.687e-01 -1.203e-02 5.202e-02 1.162e-02 /
-
-! Reaction index: Chemkin #204; RMG #204
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.480e+01 -3.768e+00 -4.869e-01 1.159e-02 /
- CHEB/ 2.305e+01 2.805e+00 -2.865e-01 -5.865e-02 /
- CHEB/ 8.845e-01 1.397e+00 -7.768e-05 -7.160e-02 /
- CHEB/ -4.073e-01 5.850e-01 1.205e-01 -3.960e-02 /
- CHEB/ -3.605e-01 1.858e-01 1.144e-01 -1.185e-02 /
- CHEB/ -1.634e-01 3.492e-02 6.600e-02 4.464e-03 /
-
-! Reaction index: Chemkin #205; RMG #205
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.646e+00 -6.798e-01 -3.183e-01 -1.491e-03 /
- CHEB/ 6.745e+00 1.560e+00 -7.050e-02 -3.294e-02 /
- CHEB/ 8.642e-01 6.400e-01 5.067e-02 -4.387e-02 /
- CHEB/ -1.806e-01 2.279e-01 8.875e-02 -1.082e-02 /
- CHEB/ -2.150e-01 3.409e-02 6.503e-02 4.076e-03 /
- CHEB/ -8.356e-02 -2.457e-02 3.102e-02 1.026e-02 /
-
-! Reaction index: Chemkin #206; RMG #206
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.026e+01 -3.932e-01 -3.341e-01 3.130e-02 /
- CHEB/ 1.937e+01 1.641e+00 -5.029e-02 -7.274e-02 /
- CHEB/ -2.500e-01 5.710e-01 1.668e-01 -4.542e-02 /
- CHEB/ -4.241e-01 1.698e-01 1.187e-01 9.027e-03 /
- CHEB/ -2.667e-01 1.771e-02 5.260e-02 2.459e-02 /
- CHEB/ -1.196e-01 -4.274e-02 1.382e-02 2.085e-02 /
-
-! Reaction index: Chemkin #207; RMG #207
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.600e+00 -9.346e-01 -5.589e-01 8.875e-03 /
- CHEB/ 1.633e+01 2.231e+00 1.329e-01 -9.283e-02 /
- CHEB/ -2.656e-01 5.950e-01 2.356e-01 -1.066e-02 /
- CHEB/ -2.819e-01 1.164e-01 1.131e-01 2.389e-02 /
- CHEB/ -1.859e-01 -7.213e-03 3.578e-02 2.247e-02 /
- CHEB/ -1.308e-01 -4.678e-02 4.840e-03 1.591e-02 /
-
-! Reaction index: Chemkin #208; RMG #208
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.282e+00 -1.043e+00 -2.001e-01 1.580e-02 /
- CHEB/ 5.528e+00 7.581e-01 2.405e-02 -4.564e-02 /
- CHEB/ 8.737e-01 2.352e-01 9.392e-02 -1.449e-02 /
- CHEB/ 2.670e-02 5.106e-02 5.624e-02 1.320e-02 /
- CHEB/ -7.524e-02 2.081e-03 1.883e-02 1.576e-02 /
- CHEB/ -5.738e-02 -9.019e-03 1.688e-03 8.506e-03 /
-
-! Reaction index: Chemkin #209; RMG #209
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=A2C2HA+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.905e+00 -5.305e+00 -5.271e-01 1.842e-02 /
- CHEB/ 1.130e+01 3.150e+00 -1.799e-01 -8.415e-02 /
- CHEB/ 1.520e+00 1.394e+00 1.208e-01 -6.643e-02 /
- CHEB/ -1.532e-01 4.210e-01 1.689e-01 -1.386e-02 /
- CHEB/ -3.527e-01 -7.632e-03 1.132e-01 1.004e-02 /
- CHEB/ -1.492e-01 -9.206e-02 3.977e-02 1.418e-02 /
-
-! Reaction index: Chemkin #210; RMG #210
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2A(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.264e+01 -3.679e+00 -4.674e-01 8.753e-03 /
- CHEB/ 1.983e+01 2.996e+00 -2.292e-01 -5.771e-02 /
- CHEB/ 7.534e-01 1.484e+00 3.907e-02 -6.436e-02 /
- CHEB/ -4.180e-01 5.767e-01 1.317e-01 -2.340e-02 /
- CHEB/ -4.884e-01 1.055e-01 1.140e-01 -1.285e-03 /
- CHEB/ -2.142e-01 -5.041e-02 5.967e-02 7.159e-03 /
-
-! Reaction index: Chemkin #211; RMG #211
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2B(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.711e+00 4.105e-01 -4.479e-02 -1.312e-03 /
- CHEB/ 1.231e+01 7.375e-01 -6.732e-02 -5.820e-03 /
- CHEB/ -5.999e-01 5.328e-01 -1.955e-02 -9.626e-03 /
- CHEB/ -4.715e-01 2.956e-01 2.360e-02 -8.388e-03 /
- CHEB/ -2.769e-01 1.033e-01 4.333e-02 -1.970e-03 /
- CHEB/ -1.335e-01 -8.284e-03 3.973e-02 5.309e-03 /
-
-! Reaction index: Chemkin #212; RMG #212
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-1(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.152e+01 -4.636e+00 -6.562e-01 1.419e-02 /
- CHEB/ 1.848e+01 3.917e+00 -2.299e-01 -1.129e-01 /
- CHEB/ 9.878e-01 1.551e+00 1.768e-01 -6.499e-02 /
- CHEB/ -4.494e-01 5.500e-01 1.686e-01 5.474e-04 /
- CHEB/ -5.440e-01 1.117e-01 1.134e-01 4.979e-03 /
- CHEB/ -2.229e-01 -6.884e-02 6.039e-02 8.129e-03 /
-
-! Reaction index: Chemkin #213; RMG #213
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.102e+00 -9.647e-01 -1.589e-01 2.013e-03 /
- CHEB/ 1.211e+01 1.661e+00 -1.733e-01 -2.463e-02 /
- CHEB/ -2.419e-02 8.989e-01 3.783e-02 -4.171e-02 /
- CHEB/ -4.624e-01 3.518e-01 1.050e-01 -1.538e-02 /
- CHEB/ -3.874e-01 8.681e-02 7.574e-02 1.080e-02 /
- CHEB/ -1.903e-01 -3.304e-02 4.162e-02 1.633e-02 /
-
-! Reaction index: Chemkin #214; RMG #214
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.311e+01 -4.303e+00 -7.051e-01 -1.616e-02 /
- CHEB/ 2.008e+01 3.537e+00 -8.052e-02 -8.720e-02 /
- CHEB/ 7.794e-01 1.538e+00 1.000e-01 -3.562e-02 /
- CHEB/ -4.277e-01 5.639e-01 1.350e-01 -1.114e-02 /
- CHEB/ -4.939e-01 9.731e-02 1.081e-01 -1.367e-03 /
- CHEB/ -2.155e-01 -5.208e-02 5.689e-02 5.168e-03 /
-
-! Reaction index: Chemkin #215; RMG #215
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.502e-01 -7.661e-01 -1.898e-01 7.524e-03 /
- CHEB/ 9.655e+00 1.750e+00 -1.161e-01 -3.904e-02 /
- CHEB/ -4.609e-02 7.974e-01 1.010e-01 -3.251e-02 /
- CHEB/ -4.787e-01 2.990e-01 9.888e-02 6.087e-03 /
- CHEB/ -3.793e-01 5.085e-02 5.869e-02 1.635e-02 /
- CHEB/ -1.575e-01 -7.324e-02 2.973e-02 1.453e-02 /
-
-! Reaction index: Chemkin #216; RMG #216
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.741e+01 -5.444e+00 -8.211e-01 -9.878e-03 /
- CHEB/ 3.300e+01 4.426e+00 -8.477e-02 -1.150e-01 /
- CHEB/ 7.000e-01 1.613e+00 1.829e-01 -3.386e-02 /
- CHEB/ -4.049e-01 4.651e-01 1.300e-01 1.362e-02 /
- CHEB/ -5.082e-01 1.116e-01 6.588e-02 1.033e-03 /
- CHEB/ -2.871e-01 1.672e-02 4.732e-02 -7.900e-03 /
-
-! Reaction index: Chemkin #217; RMG #217
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.387e+00 -1.252e+00 -1.153e-01 -6.442e-04 /
- CHEB/ 1.506e+01 1.327e+00 -1.786e-01 -1.100e-02 /
- CHEB/ 1.262e-01 9.311e-01 -7.255e-02 -2.369e-02 /
- CHEB/ -4.047e-01 5.019e-01 1.691e-02 -2.467e-02 /
- CHEB/ -3.636e-01 1.804e-01 5.577e-02 -1.503e-02 /
- CHEB/ -1.723e-01 9.659e-03 5.089e-02 -3.352e-03 /
-
-! Reaction index: Chemkin #218; RMG #218
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.071e+00 -2.761e+00 -2.503e-01 -1.059e-02 /
- CHEB/ 1.769e+01 2.223e+00 -2.598e-01 -6.975e-03 /
- CHEB/ 5.544e-01 1.339e+00 -7.516e-02 -5.704e-02 /
- CHEB/ -3.341e-01 6.095e-01 7.845e-02 -4.255e-02 /
- CHEB/ -3.901e-01 1.482e-01 1.060e-01 -1.583e-02 /
- CHEB/ -1.886e-01 -3.310e-02 6.834e-02 3.338e-03 /
-
-! Reaction index: Chemkin #219; RMG #219
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.001e+00 -1.175e+00 -1.287e-01 -3.991e-04 /
- CHEB/ 1.397e+01 1.443e+00 -1.890e-01 -1.470e-02 /
- CHEB/ -2.290e-02 9.696e-01 -5.441e-02 -3.192e-02 /
- CHEB/ -4.332e-01 4.785e-01 4.993e-02 -3.078e-02 /
- CHEB/ -3.589e-01 1.369e-01 8.249e-02 -1.353e-02 /
- CHEB/ -1.633e-01 -2.363e-02 6.193e-02 4.593e-03 /
-
-! Reaction index: Chemkin #220; RMG #220
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.450e+01 -4.280e+00 -3.335e-01 3.552e-05 /
- CHEB/ 2.292e+01 2.897e+00 -3.630e-01 -2.501e-02 /
- CHEB/ 8.502e-01 1.678e+00 -6.893e-02 -7.608e-02 /
- CHEB/ -4.153e-01 7.320e-01 1.055e-01 -4.819e-02 /
- CHEB/ -4.536e-01 2.057e-01 1.165e-01 -1.319e-02 /
- CHEB/ -2.117e-01 1.485e-02 6.528e-02 3.552e-03 /
-
-! Reaction index: Chemkin #221; RMG #221
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.395e+00 3.742e-01 -4.968e-02 -1.658e-03 /
- CHEB/ 1.323e+01 6.811e-01 -7.973e-02 -5.676e-03 /
- CHEB/ -4.515e-01 5.097e-01 -3.289e-02 -1.007e-02 /
- CHEB/ -3.893e-01 3.048e-01 1.480e-02 -1.138e-02 /
- CHEB/ -2.487e-01 1.339e-01 4.225e-02 -7.454e-03 /
- CHEB/ -1.347e-01 2.920e-02 4.531e-02 -9.559e-04 /
-
-! Reaction index: Chemkin #222; RMG #222
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.020e+01 -2.752e+00 -2.106e-01 4.239e-03 /
- CHEB/ 1.950e+01 2.111e+00 -2.835e-01 -2.413e-02 /
- CHEB/ 5.083e-01 1.330e+00 -6.046e-02 -5.050e-02 /
- CHEB/ -5.020e-01 6.157e-01 7.613e-02 -3.994e-02 /
- CHEB/ -4.602e-01 1.860e-01 9.614e-02 -1.310e-02 /
- CHEB/ -1.974e-01 1.960e-02 5.475e-02 5.392e-03 /
-
-! Reaction index: Chemkin #223; RMG #223
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.013e+01 -2.835e+00 -1.963e-01 2.580e-03 /
- CHEB/ 1.923e+01 2.007e+00 -2.826e-01 -1.910e-02 /
- CHEB/ 5.721e-01 1.321e+00 -9.080e-02 -4.246e-02 /
- CHEB/ -3.794e-01 6.614e-01 4.014e-02 -3.789e-02 /
- CHEB/ -4.502e-01 2.283e-01 7.790e-02 -1.924e-02 /
- CHEB/ -2.401e-01 2.998e-02 5.812e-02 -4.312e-03 /
-
-! Reaction index: Chemkin #224; RMG #224
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.028e+00 -1.167e+00 -1.738e-01 -1.451e-02 /
- CHEB/ 6.433e+00 1.560e+00 -1.499e-01 3.006e-03 /
- CHEB/ 8.071e-01 9.190e-01 -5.256e-02 -3.811e-02 /
- CHEB/ -1.415e-01 4.132e-01 5.524e-02 -2.681e-02 /
- CHEB/ -2.816e-01 7.671e-02 7.532e-02 -1.067e-02 /
- CHEB/ -1.322e-01 -5.534e-02 4.977e-02 1.006e-03 /
-
-! Reaction index: Chemkin #225; RMG #225
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.074e+01 -4.463e+00 -6.787e-01 7.001e-03 /
- CHEB/ 2.694e+01 3.653e+00 -1.201e-01 -1.027e-01 /
- CHEB/ 7.909e-01 1.502e+00 1.196e-01 -3.202e-02 /
- CHEB/ -5.746e-01 6.219e-01 1.362e-01 -9.586e-03 /
- CHEB/ -5.959e-01 1.320e-01 1.131e-01 -2.660e-03 /
- CHEB/ -2.358e-01 -6.295e-02 5.385e-02 6.271e-03 /
-
-! Reaction index: Chemkin #226; RMG #226
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.771e+01 -4.780e+00 -8.606e-01 -3.440e-02 /
- CHEB/ 2.364e+01 4.090e+00 5.749e-02 -8.487e-02 /
- CHEB/ 6.608e-01 1.481e+00 1.461e-01 -7.704e-03 /
- CHEB/ -4.363e-01 5.770e-01 1.282e-01 -1.098e-02 /
- CHEB/ -4.985e-01 1.090e-01 1.091e-01 -5.842e-03 /
- CHEB/ -2.352e-01 -7.001e-02 5.259e-02 5.876e-03 /
-
-! Reaction index: Chemkin #227; RMG #227
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.070e+00 -5.297e+00 -5.259e-01 1.780e-02 /
- CHEB/ 1.128e+01 3.160e+00 -1.768e-01 -8.521e-02 /
- CHEB/ 1.569e+00 1.399e+00 1.228e-01 -6.637e-02 /
- CHEB/ -1.126e-01 4.226e-01 1.707e-01 -1.335e-02 /
- CHEB/ -3.214e-01 -4.756e-03 1.152e-01 1.056e-02 /
- CHEB/ -1.271e-01 -8.838e-02 4.202e-02 1.478e-02 /
-
-! Reaction index: Chemkin #228; RMG #228
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=A2C2HB+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.483e+00 -1.470e+00 -6.200e-02 2.203e-03 /
- CHEB/ 4.976e+00 8.800e-01 -6.543e-02 -9.776e-03 /
- CHEB/ 7.056e-01 5.269e-01 1.437e-02 -1.481e-02 /
- CHEB/ -9.295e-02 1.970e-01 5.527e-02 -5.476e-03 /
- CHEB/ -1.782e-01 -7.226e-03 5.117e-02 6.046e-03 /
- CHEB/ -7.372e-02 -7.721e-02 2.275e-02 1.204e-02 /
-
-! Reaction index: Chemkin #229; RMG #229
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2A(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.333e+01 -1.477e-01 -4.192e-01 2.927e-02 /
- CHEB/ 2.093e+01 1.339e+00 6.838e-02 -1.046e-01 /
- CHEB/ -2.822e-01 4.161e-01 1.569e-01 -9.272e-03 /
- CHEB/ -1.960e-01 1.812e-01 5.902e-02 3.190e-02 /
- CHEB/ -1.380e-01 7.120e-02 2.011e-02 1.665e-02 /
- CHEB/ -1.122e-01 -1.197e-02 1.251e-02 3.625e-03 /
-
-! Reaction index: Chemkin #230; RMG #230
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2B(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.222e+01 -6.853e-01 -2.578e-01 2.474e-02 /
- CHEB/ 2.025e+01 1.637e+00 -9.113e-02 -6.372e-02 /
- CHEB/ -5.981e-01 7.065e-01 1.103e-01 -3.436e-02 /
- CHEB/ -3.959e-01 2.758e-01 9.242e-02 8.582e-03 /
- CHEB/ -1.911e-01 6.030e-02 5.599e-02 1.495e-02 /
- CHEB/ -1.050e-01 -5.643e-02 2.942e-02 1.443e-02 /
-
-! Reaction index: Chemkin #231; RMG #231
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-1(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.937e+00 8.222e-01 -2.063e-01 2.421e-02 /
- CHEB/ 1.637e+01 7.767e-01 -1.337e-02 -5.735e-02 /
- CHEB/ -2.609e-01 2.447e-01 9.713e-02 -2.376e-02 /
- CHEB/ -2.191e-01 1.122e-01 5.170e-02 6.784e-03 /
- CHEB/ -1.283e-01 3.793e-02 2.489e-02 1.068e-02 /
- CHEB/ -4.509e-02 -2.122e-02 1.330e-02 1.129e-02 /
-
-! Reaction index: Chemkin #232; RMG #232
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.622e+00 7.375e-01 -1.762e-01 2.023e-02 /
- CHEB/ 1.622e+01 8.264e-01 -5.242e-02 -4.568e-02 /
- CHEB/ -2.840e-01 2.724e-01 9.176e-02 -3.155e-02 /
- CHEB/ -2.181e-01 1.045e-01 5.974e-02 4.664e-03 /
- CHEB/ -1.381e-01 4.531e-02 2.536e-02 1.219e-02 /
- CHEB/ -6.018e-02 -9.420e-03 1.566e-02 1.041e-02 /
-
-! Reaction index: Chemkin #233; RMG #233
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.377e+01 -7.335e-01 -6.634e-01 -6.258e-03 /
- CHEB/ 2.112e+01 1.798e+00 2.145e-01 -1.204e-01 /
- CHEB/ -2.255e-01 5.082e-01 2.168e-01 1.165e-02 /
- CHEB/ -1.996e-01 1.806e-01 7.049e-02 4.412e-02 /
- CHEB/ -1.449e-01 6.075e-02 1.742e-02 1.929e-02 /
- CHEB/ -1.151e-01 -1.738e-02 8.965e-03 2.763e-03 /
-
-! Reaction index: Chemkin #234; RMG #234
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.709e+00 -1.390e+00 -5.038e-01 1.799e-02 /
- CHEB/ 1.605e+01 2.323e+00 4.265e-02 -1.126e-01 /
- CHEB/ -1.719e-02 7.625e-01 2.109e-01 -3.980e-03 /
- CHEB/ -3.789e-01 2.891e-01 1.179e-01 2.583e-02 /
- CHEB/ -2.881e-01 3.756e-02 5.825e-02 1.998e-02 /
- CHEB/ -1.259e-01 -9.543e-02 1.638e-02 1.582e-02 /
-
-! Reaction index: Chemkin #235; RMG #235
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.802e+01 -1.791e+00 -8.291e-01 9.494e-03 /
- CHEB/ 3.388e+01 2.700e+00 2.340e-01 -1.700e-01 /
- CHEB/ -2.726e-01 6.410e-01 3.092e-01 6.714e-03 /
- CHEB/ -2.030e-01 1.027e-01 9.607e-02 6.346e-02 /
- CHEB/ -1.647e-01 3.985e-02 2.860e-03 2.763e-02 /
- CHEB/ -1.718e-01 1.620e-02 2.032e-03 8.655e-04 /
-
-! Reaction index: Chemkin #236; RMG #236
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.398e+01 -1.669e+00 -1.237e-01 5.541e-02 /
- CHEB/ 2.194e+01 1.759e+00 -3.704e-01 -7.404e-02 /
- CHEB/ 4.670e-02 8.079e-01 -2.953e-02 -6.059e-02 /
- CHEB/ -1.909e-01 4.137e-01 5.085e-02 -2.764e-02 /
- CHEB/ -1.195e-01 1.968e-01 7.633e-02 -2.122e-02 /
- CHEB/ -6.324e-02 1.962e-02 6.446e-02 -4.652e-03 /
-
-! Reaction index: Chemkin #237; RMG #237
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.274e+01 -1.174e+00 -1.900e-01 7.151e-03 /
- CHEB/ 2.081e+01 1.371e+00 -2.483e-01 -2.445e-02 /
- CHEB/ 5.011e-03 8.513e-01 -5.679e-02 -5.072e-02 /
- CHEB/ -1.924e-01 3.883e-01 6.450e-02 -4.350e-02 /
- CHEB/ -5.093e-02 1.248e-01 8.491e-02 -1.639e-02 /
- CHEB/ -3.906e-02 2.008e-02 5.565e-02 5.056e-03 /
-
-! Reaction index: Chemkin #238; RMG #238
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.344e+01 -2.118e+00 -3.797e-01 3.078e-02 /
- CHEB/ 2.089e+01 2.388e+00 -1.824e-01 -8.864e-02 /
- CHEB/ -1.829e-01 1.058e+00 1.097e-01 -5.321e-02 /
- CHEB/ -3.406e-01 3.866e-01 1.279e-01 -5.674e-03 /
- CHEB/ -2.616e-01 7.129e-02 8.983e-02 8.049e-03 /
- CHEB/ -1.430e-01 -6.411e-02 4.342e-02 1.583e-02 /
-
-! Reaction index: Chemkin #239; RMG #239
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.177e+01 3.194e-01 -7.582e-02 2.689e-03 /
- CHEB/ 2.113e+01 5.713e-01 -1.221e-01 -2.572e-03 /
- CHEB/ -2.351e-01 4.137e-01 -5.814e-02 -1.672e-02 /
- CHEB/ -2.270e-01 2.483e-01 -2.144e-03 -2.293e-02 /
- CHEB/ -1.477e-01 1.259e-01 2.597e-02 -1.865e-02 /
- CHEB/ -8.383e-02 5.239e-02 3.138e-02 -1.064e-02 /
-
-! Reaction index: Chemkin #240; RMG #240
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.005e+01 -2.012e+00 -3.648e-01 1.183e-02 /
- CHEB/ 2.554e+01 2.454e+00 -1.788e-01 -7.202e-02 /
- CHEB/ 2.548e-01 8.761e-01 1.340e-01 -3.125e-02 /
- CHEB/ -2.529e-01 2.609e-01 1.058e-01 6.617e-03 /
- CHEB/ -2.560e-01 5.759e-02 4.629e-02 4.207e-03 /
- CHEB/ -1.634e-01 -3.183e-02 1.193e-02 5.571e-04 /
-
-! Reaction index: Chemkin #241; RMG #241
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.816e+01 -3.541e+00 -4.879e-01 3.085e-02 /
- CHEB/ 2.488e+01 3.075e+00 -2.450e-01 -1.054e-01 /
- CHEB/ 3.793e-01 1.330e+00 1.121e-01 -5.467e-02 /
- CHEB/ -3.810e-01 4.913e-01 1.417e-01 -1.037e-02 /
- CHEB/ -3.677e-01 1.251e-01 1.030e-01 2.499e-04 /
- CHEB/ -1.881e-01 -1.175e-02 4.508e-02 1.004e-02 /
-
-! Reaction index: Chemkin #242; RMG #242
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.139e+01 3.275e-01 -7.639e-02 2.603e-03 /
- CHEB/ 2.077e+01 5.835e-01 -1.216e-01 -3.172e-03 /
- CHEB/ -2.432e-01 4.185e-01 -5.566e-02 -1.745e-02 /
- CHEB/ -2.303e-01 2.478e-01 4.904e-04 -2.283e-02 /
- CHEB/ -1.478e-01 1.224e-01 2.772e-02 -1.763e-02 /
- CHEB/ -8.182e-02 4.732e-02 3.256e-02 -9.371e-03 /
-
-! Reaction index: Chemkin #243; RMG #243
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.782e+00 -1.339e+00 -1.794e-01 2.372e-02 /
- CHEB/ 1.202e+01 1.791e+00 -3.126e-01 -4.941e-02 /
- CHEB/ 7.952e-01 7.715e-01 1.868e-02 -6.583e-02 /
- CHEB/ 5.208e-03 3.082e-01 8.392e-02 -2.380e-02 /
- CHEB/ -7.074e-02 1.210e-01 8.557e-02 -1.332e-02 /
- CHEB/ -3.375e-02 3.057e-03 5.692e-02 6.596e-03 /
-
-! Reaction index: Chemkin #244; RMG #244
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.137e+01 -8.482e-01 -6.588e-01 1.582e-02 /
- CHEB/ 2.790e+01 1.870e+00 1.971e-01 -1.353e-01 /
- CHEB/ -1.815e-01 5.132e-01 2.279e-01 1.287e-02 /
- CHEB/ -3.529e-01 2.519e-01 8.758e-02 3.987e-02 /
- CHEB/ -2.453e-01 8.500e-02 2.906e-02 2.153e-02 /
- CHEB/ -1.329e-01 -3.869e-02 6.004e-03 7.526e-03 /
-
-! Reaction index: Chemkin #245; RMG #245
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.827e+01 -1.165e+00 -8.323e-01 -3.398e-02 /
- CHEB/ 2.449e+01 2.227e+00 3.625e-01 -1.076e-01 /
- CHEB/ -2.421e-01 5.218e-01 2.551e-01 3.692e-02 /
- CHEB/ -2.040e-01 2.198e-01 7.640e-02 4.285e-02 /
- CHEB/ -1.579e-01 7.042e-02 2.059e-02 1.707e-02 /
- CHEB/ -1.406e-01 -4.182e-02 3.654e-03 4.009e-03 /
-
-! Reaction index: Chemkin #246; RMG #246
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.347e+00 -1.951e+00 -4.257e-01 1.325e-02 /
- CHEB/ 1.175e+01 1.352e+00 1.236e-01 -1.042e-01 /
- CHEB/ 9.835e-01 3.234e-01 1.564e-01 2.302e-02 /
- CHEB/ 1.099e-01 1.459e-01 4.117e-02 3.595e-02 /
- CHEB/ -4.707e-02 5.328e-02 1.986e-02 2.928e-03 /
- CHEB/ -6.753e-02 -2.756e-02 1.288e-02 -3.095e-03 /
-
-! Reaction index: Chemkin #247; RMG #247
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=CBAN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.759e-01 -2.432e+00 -2.927e-01 1.941e-02 /
- CHEB/ 1.036e+01 1.725e+00 -3.332e-02 -7.807e-02 /
- CHEB/ 7.965e-01 5.650e-01 1.529e-01 -1.303e-02 /
- CHEB/ 2.578e-02 1.619e-01 8.920e-02 2.436e-02 /
- CHEB/ -9.827e-02 -1.906e-03 4.307e-02 1.494e-02 /
- CHEB/ -6.695e-02 -7.668e-02 1.093e-02 1.031e-02 /
-
-! Reaction index: Chemkin #248; RMG #248
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2A(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.728e+01 -4.326e+00 -7.098e-01 8.841e-03 /
- CHEB/ 2.221e+01 3.616e+00 -9.189e-02 -1.123e-01 /
- CHEB/ 7.046e-01 1.452e+00 1.366e-01 -2.499e-02 /
- CHEB/ -3.814e-01 5.787e-01 1.303e-01 -5.968e-03 /
- CHEB/ -4.945e-01 8.871e-02 1.039e-01 -1.981e-03 /
- CHEB/ -2.364e-01 -8.659e-02 4.346e-02 4.185e-03 /
-
-! Reaction index: Chemkin #249; RMG #249
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2C2H2B(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.473e+00 -6.787e-01 -2.381e-01 1.864e-02 /
- CHEB/ 1.686e+01 1.587e+00 -4.993e-02 -5.920e-02 /
- CHEB/ -5.515e-01 7.217e-01 9.981e-02 -1.944e-02 /
- CHEB/ -4.229e-01 3.194e-01 6.913e-02 1.324e-02 /
- CHEB/ -2.753e-01 6.645e-02 4.347e-02 1.572e-02 /
- CHEB/ -1.519e-01 -6.315e-02 1.942e-02 1.382e-02 /
-
-! Reaction index: Chemkin #250; RMG #250
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-1(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.584e+01 -5.127e+00 -9.131e-01 1.859e-03 /
- CHEB/ 2.051e+01 4.409e+00 -4.084e-02 -1.564e-01 /
- CHEB/ 9.798e-01 1.456e+00 2.409e-01 -1.333e-02 /
- CHEB/ -4.217e-01 5.746e-01 1.540e-01 9.183e-03 /
- CHEB/ -5.560e-01 1.037e-01 1.090e-01 -2.569e-04 /
- CHEB/ -2.440e-01 -1.023e-01 4.593e-02 5.509e-03 /
-
-! Reaction index: Chemkin #251; RMG #251
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N6-2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.834e+00 -1.822e+00 -4.008e-01 1.936e-02 /
- CHEB/ 1.561e+01 2.466e+00 -8.788e-02 -9.338e-02 /
- CHEB/ 2.014e-02 8.969e-01 1.908e-01 -3.014e-02 /
- CHEB/ -3.714e-01 3.415e-01 1.187e-01 2.067e-02 /
- CHEB/ -3.840e-01 8.307e-02 5.326e-02 2.227e-02 /
- CHEB/ -2.076e-01 -6.874e-02 2.121e-02 1.514e-02 /
-
-! Reaction index: Chemkin #252; RMG #252
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-1(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.770e+01 -4.884e+00 -9.387e-01 -2.548e-02 /
- CHEB/ 2.241e+01 4.096e+00 5.982e-02 -1.265e-01 /
- CHEB/ 7.302e-01 1.496e+00 1.849e-01 6.649e-04 /
- CHEB/ -3.891e-01 5.679e-01 1.321e-01 2.788e-03 /
- CHEB/ -4.987e-01 8.232e-02 9.930e-02 -2.234e-03 /
- CHEB/ -2.371e-01 -8.735e-02 4.157e-02 2.685e-03 /
-
-! Reaction index: Chemkin #253; RMG #253
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N7-2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.430e-02 7.987e-01 -1.684e-01 2.103e-02 /
- CHEB/ 1.001e+01 8.672e-01 -1.445e-02 -4.552e-02 /
- CHEB/ -4.148e-01 3.038e-01 9.889e-02 -2.212e-02 /
- CHEB/ -2.706e-01 9.294e-02 6.001e-02 9.992e-03 /
- CHEB/ -1.227e-01 -8.839e-03 2.457e-02 1.511e-02 /
- CHEB/ -3.088e-02 -4.750e-02 1.412e-03 1.202e-02 /
-
-! Reaction index: Chemkin #254; RMG #254
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-1(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.195e+01 -5.933e+00 -1.069e+00 -1.898e-02 /
- CHEB/ 3.519e+01 4.942e+00 8.697e-02 -1.567e-01 /
- CHEB/ 6.858e-01 1.525e+00 2.572e-01 8.408e-03 /
- CHEB/ -3.380e-01 4.746e-01 1.144e-01 2.391e-02 /
- CHEB/ -5.020e-01 1.040e-01 6.287e-02 -3.725e-03 /
- CHEB/ -3.058e-01 -2.501e-02 4.042e-02 -7.662e-03 /
-
-! Reaction index: Chemkin #255; RMG #255
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N8-2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.134e+01 -2.219e+00 -3.297e-01 1.542e-02 /
- CHEB/ 1.882e+01 2.169e+00 -1.326e-01 -6.739e-02 /
- CHEB/ 2.643e-02 1.039e+00 5.406e-02 -1.895e-02 /
- CHEB/ -3.731e-01 5.002e-01 5.062e-02 5.182e-04 /
- CHEB/ -3.702e-01 1.420e-01 5.216e-02 -3.581e-03 /
- CHEB/ -1.986e-01 -4.465e-02 3.454e-02 -1.214e-03 /
-
-! Reaction index: Chemkin #256; RMG #256
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-1(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.400e+01 -3.528e+00 -4.811e-01 4.050e-05 /
- CHEB/ 2.036e+01 2.943e+00 -1.691e-01 -6.984e-02 /
- CHEB/ 5.144e-01 1.352e+00 4.569e-02 -2.938e-02 /
- CHEB/ -2.953e-01 6.023e-01 9.077e-02 -2.056e-02 /
- CHEB/ -3.968e-01 1.211e-01 9.767e-02 -1.209e-02 /
- CHEB/ -2.145e-01 -7.571e-02 5.118e-02 2.050e-03 /
-
-! Reaction index: Chemkin #257; RMG #257
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N11-2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.610e+00 -1.813e+00 -1.766e-01 7.262e-02 /
- CHEB/ 1.813e+01 2.085e+00 -2.567e-01 -1.062e-01 /
- CHEB/ -1.878e-04 8.404e-01 -1.996e-02 -5.233e-02 /
- CHEB/ -3.265e-01 3.334e-01 3.491e-02 -2.122e-02 /
- CHEB/ -2.026e-01 1.677e-01 9.208e-02 -1.229e-02 /
- CHEB/ -4.700e-02 3.530e-02 6.449e-02 2.381e-03 /
-
-! Reaction index: Chemkin #258; RMG #258
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-1(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.898e+01 -4.926e+00 -5.791e-01 -8.682e-04 /
- CHEB/ 2.513e+01 3.554e+00 -2.380e-01 -7.490e-02 /
- CHEB/ 8.025e-01 1.633e+00 2.893e-02 -3.870e-02 /
- CHEB/ -3.777e-01 7.242e-01 1.118e-01 -3.418e-02 /
- CHEB/ -4.559e-01 1.839e-01 1.120e-01 -1.478e-02 /
- CHEB/ -2.357e-01 -2.583e-02 5.238e-02 4.446e-04 /
-
-! Reaction index: Chemkin #259; RMG #259
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N14-2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.725e+01 -1.947e+00 -3.564e-01 -2.230e-03 /
- CHEB/ 2.314e+01 2.282e+00 -1.058e-01 -6.050e-02 /
- CHEB/ 2.575e-01 9.516e-01 8.638e-02 -1.101e-02 /
- CHEB/ -3.338e-01 3.905e-01 8.027e-02 -5.754e-03 /
- CHEB/ -3.359e-01 6.730e-02 5.701e-02 -3.506e-03 /
- CHEB/ -1.846e-01 -5.834e-02 1.624e-02 4.991e-04 /
-
-! Reaction index: Chemkin #260; RMG #260
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N16-2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.108e+00 2.874e-01 -6.187e-02 6.470e-04 /
- CHEB/ 1.703e+01 5.290e-01 -1.055e-01 -2.697e-03 /
- CHEB/ -2.492e-01 4.126e-01 -6.128e-02 -1.133e-02 /
- CHEB/ -2.500e-01 2.738e-01 -1.427e-02 -1.784e-02 /
- CHEB/ -1.730e-01 1.563e-01 1.661e-02 -1.807e-02 /
- CHEB/ -1.069e-01 7.894e-02 2.647e-02 -1.310e-02 /
-
-! Reaction index: Chemkin #261; RMG #261
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N17-2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.521e+01 -3.645e+00 -4.338e-01 1.038e-02 /
- CHEB/ 2.208e+01 2.784e+00 -1.940e-01 -7.375e-02 /
- CHEB/ 4.948e-01 1.340e+00 2.702e-02 -1.956e-02 /
- CHEB/ -3.377e-01 6.518e-01 5.827e-02 -1.635e-02 /
- CHEB/ -4.563e-01 1.967e-01 7.324e-02 -1.590e-02 /
- CHEB/ -2.640e-01 -1.949e-02 4.512e-02 -6.116e-03 /
-
-! Reaction index: Chemkin #262; RMG #262
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-N_SHARED(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.002e+00 -1.982e+00 -3.900e-01 -3.065e-03 /
- CHEB/ 9.268e+00 2.270e+00 -6.847e-02 -5.953e-02 /
- CHEB/ 7.407e-01 9.545e-01 6.464e-02 -9.596e-03 /
- CHEB/ -1.175e-01 4.287e-01 6.092e-02 -4.256e-03 /
- CHEB/ -3.046e-01 6.938e-02 6.513e-02 -9.723e-03 /
- CHEB/ -1.695e-01 -8.793e-02 3.521e-02 -3.603e-03 /
-
-! Reaction index: Chemkin #263; RMG #263
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN1(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.529e+01 -4.985e+00 -9.177e-01 -6.732e-03 /
- CHEB/ 2.920e+01 4.163e+00 3.948e-02 -1.380e-01 /
- CHEB/ 7.596e-01 1.450e+00 1.867e-01 6.966e-03 /
- CHEB/ -5.352e-01 6.275e-01 1.360e-01 7.361e-04 /
- CHEB/ -5.986e-01 1.141e-01 1.065e-01 -1.935e-03 /
- CHEB/ -2.534e-01 -9.820e-02 3.799e-02 4.064e-03 /
-
-! Reaction index: Chemkin #264; RMG #264
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-AN2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.216e+01 -5.239e+00 -1.081e+00 -5.270e-02 /
- CHEB/ 2.581e+01 4.527e+00 2.074e-01 -1.087e-01 /
- CHEB/ 6.276e-01 1.423e+00 2.010e-01 2.520e-02 /
- CHEB/ -3.969e-01 5.908e-01 1.282e-01 -2.347e-03 /
- CHEB/ -5.025e-01 9.612e-02 1.039e-01 -4.815e-03 /
- CHEB/ -2.542e-01 -1.029e-01 3.729e-02 3.523e-03 /
-
-! Reaction index: Chemkin #265; RMG #265
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-A+C2H2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.145e+00 -5.834e+00 -7.620e-01 -6.524e-04 /
- CHEB/ 1.311e+01 3.645e+00 -6.545e-03 -1.134e-01 /
- CHEB/ 1.549e+00 1.343e+00 1.766e-01 -2.177e-02 /
- CHEB/ -1.020e-01 4.615e-01 1.598e-01 -7.408e-03 /
- CHEB/ -3.417e-01 -3.016e-03 1.093e-01 4.152e-03 /
- CHEB/ -1.549e-01 -1.158e-01 3.082e-02 8.659e-03 /
-
-! Reaction index: Chemkin #266; RMG #266
-! Library reaction: Naphthyl_HACA/C12H9_Pdep
-A2-B+C2H2(+M)=CBBN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.467e+00 -2.348e+00 -2.868e-01 8.402e-03 /
- CHEB/ 7.795e+00 1.598e+00 3.162e-02 -6.569e-02 /
- CHEB/ 8.157e-01 5.834e-01 1.209e-01 9.442e-03 /
- CHEB/ -3.276e-02 2.362e-01 6.164e-02 1.843e-02 /
- CHEB/ -1.773e-01 -2.674e-03 3.858e-02 8.803e-03 /
- CHEB/ -9.587e-02 -1.019e-01 6.681e-03 5.980e-03 /
-
-! Reaction index: Chemkin #267; RMG #1
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N4-1(+M)=N3-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.480e+00 1.479e+00 -3.277e-01 3.398e-02 /
- CHEB/ 1.235e+01 1.647e+00 -6.736e-02 -9.352e-02 /
- CHEB/ -9.322e-01 6.886e-01 1.192e-01 -4.886e-02 /
- CHEB/ -4.246e-01 1.238e-01 1.273e-01 6.532e-03 /
- CHEB/ -1.424e-01 -6.942e-02 6.084e-02 2.976e-02 /
- CHEB/ -5.539e-02 -4.916e-02 -2.699e-03 2.233e-02 /
-
-! Reaction index: Chemkin #268; RMG #2
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N5-1(+M)=N3-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.540e+00 9.982e-01 -1.945e-01 2.302e-03 /
- CHEB/ 1.078e+01 1.501e+00 -1.864e-01 -4.353e-02 /
- CHEB/ -8.559e-01 7.979e-01 1.011e-02 -4.416e-02 /
- CHEB/ -5.003e-01 3.268e-01 7.465e-02 -1.350e-02 /
- CHEB/ -2.785e-01 1.226e-01 5.933e-02 6.353e-03 /
- CHEB/ -1.614e-01 4.919e-02 3.681e-02 6.389e-03 /
-
-! Reaction index: Chemkin #269; RMG #3
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2A+C2H2(+M)=N3-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.386e+00 1.166e+00 -2.739e-01 -1.489e-02 /
- CHEB/ 1.861e+00 4.069e-01 9.974e-02 -3.233e-02 /
- CHEB/ -1.190e-01 2.776e-01 5.152e-02 -8.309e-03 /
- CHEB/ -6.840e-02 5.707e-02 3.410e-02 1.360e-02 /
- CHEB/ -4.821e-02 3.871e-03 2.424e-02 7.865e-03 /
- CHEB/ -5.270e-02 1.535e-02 1.210e-02 2.387e-03 /
-
-! Reaction index: Chemkin #270; RMG #4
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N4-2(+M)=N3-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.106e+00 1.645e+00 -3.544e-01 2.523e-02 /
- CHEB/ 1.263e+01 1.625e+00 -1.567e-02 -9.083e-02 /
- CHEB/ -9.704e-01 6.517e-01 1.420e-01 -3.708e-02 /
- CHEB/ -4.703e-01 1.247e-01 1.274e-01 1.159e-02 /
- CHEB/ -1.637e-01 -8.170e-02 6.132e-02 3.288e-02 /
- CHEB/ -6.174e-02 -6.722e-02 -1.292e-03 2.535e-02 /
-
-! Reaction index: Chemkin #271; RMG #5
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N5-2(+M)=N3-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.482e+00 1.442e+00 -2.827e-01 2.445e-02 /
- CHEB/ 9.679e+00 1.788e+00 -9.415e-02 -8.124e-02 /
- CHEB/ -1.052e+00 7.399e-01 1.238e-01 -4.648e-02 /
- CHEB/ -4.663e-01 9.443e-02 1.487e-01 8.921e-03 /
- CHEB/ -1.620e-01 -1.016e-01 7.153e-02 3.426e-02 /
- CHEB/ -7.231e-02 -6.378e-02 -2.850e-03 2.743e-02 /
-
-! Reaction index: Chemkin #272; RMG #6
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2B+C2H2(+M)=N3-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.632e+00 1.286e+00 -2.746e-01 -2.387e-02 /
- CHEB/ 1.971e+00 4.092e-01 1.186e-01 -2.194e-02 /
- CHEB/ -2.221e-01 2.526e-01 8.066e-02 -5.533e-03 /
- CHEB/ -1.358e-01 3.163e-02 4.070e-02 2.090e-02 /
- CHEB/ -8.344e-02 -1.555e-02 1.507e-02 1.686e-02 /
- CHEB/ -8.118e-02 1.337e-02 3.582e-03 3.339e-03 /
-
-! Reaction index: Chemkin #273; RMG #7
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N5-1(+M)=N4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.897e+00 -5.510e-02 -4.232e-01 3.564e-02 /
- CHEB/ 1.233e+01 2.208e+00 -1.101e-01 -1.121e-01 /
- CHEB/ -9.470e-01 1.086e+00 9.509e-02 -5.439e-02 /
- CHEB/ -7.391e-01 4.021e-01 1.150e-01 2.220e-03 /
- CHEB/ -3.673e-01 8.660e-02 7.372e-02 2.128e-02 /
- CHEB/ -1.481e-01 1.096e-02 2.948e-02 1.268e-02 /
-
-! Reaction index: Chemkin #274; RMG #8
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2A+C2H2(+M)=N4-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.999e+00 5.882e-01 -5.211e-01 -5.293e-02 /
- CHEB/ 2.129e+00 7.699e-01 2.357e-01 -3.036e-02 /
- CHEB/ -9.054e-02 4.802e-01 1.331e-01 7.519e-05 /
- CHEB/ -2.371e-01 1.149e-01 6.536e-02 2.459e-02 /
- CHEB/ -9.958e-02 -3.936e-02 2.085e-02 1.941e-02 /
- CHEB/ -2.473e-02 -2.174e-02 6.795e-04 4.791e-03 /
-
-! Reaction index: Chemkin #275; RMG #9
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N5-2(+M)=N4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.998e+00 5.857e-01 -5.543e-01 4.081e-02 /
- CHEB/ 1.050e+01 2.352e+00 3.426e-02 -1.389e-01 /
- CHEB/ -1.076e+00 9.574e-01 2.107e-01 -4.494e-02 /
- CHEB/ -6.971e-01 1.935e-01 1.762e-01 1.994e-02 /
- CHEB/ -2.732e-01 -1.164e-01 8.089e-02 4.510e-02 /
- CHEB/ -5.719e-02 -1.022e-01 -4.535e-03 3.264e-02 /
-
-! Reaction index: Chemkin #276; RMG #10
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2B+C2H2(+M)=N4-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.623e+00 8.228e-01 -4.986e-01 -7.680e-02 /
- CHEB/ 2.060e+00 6.804e-01 2.372e-01 -6.364e-03 /
- CHEB/ -1.827e-01 4.006e-01 1.499e-01 8.781e-03 /
- CHEB/ -3.111e-01 1.042e-01 7.520e-02 2.900e-02 /
- CHEB/ -1.646e-01 -3.787e-02 1.367e-02 2.394e-02 /
- CHEB/ -5.382e-02 -2.000e-02 -7.474e-03 5.112e-03 /
-
-! Reaction index: Chemkin #277; RMG #11
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2A+C2H2(+M)=N5-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.089e+00 -2.548e-01 -3.838e-01 -9.814e-03 /
- CHEB/ 1.735e+00 1.269e+00 -7.620e-03 -4.680e-02 /
- CHEB/ -1.921e-01 6.582e-01 9.574e-02 -3.973e-02 /
- CHEB/ -2.738e-01 1.587e-01 1.124e-01 2.135e-03 /
- CHEB/ -2.004e-01 3.576e-02 6.251e-02 1.848e-02 /
- CHEB/ -1.155e-01 3.002e-02 2.324e-02 1.514e-02 /
-
-! Reaction index: Chemkin #278; RMG #12
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2B+C2H2(+M)=N5-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.400e+00 6.017e-01 -5.294e-01 -4.281e-02 /
- CHEB/ 2.082e+00 8.827e-01 2.615e-01 -4.007e-02 /
- CHEB/ -2.224e-01 4.904e-01 1.643e-01 -3.088e-03 /
- CHEB/ -2.561e-01 4.835e-02 7.022e-02 3.900e-02 /
- CHEB/ -1.452e-01 -6.902e-02 1.266e-02 3.021e-02 /
- CHEB/ -7.090e-02 -9.163e-03 -7.359e-03 3.428e-03 /
-
-! Reaction index: Chemkin #279; RMG #13
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N10-1(+M)=N9-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.336e+00 1.277e+00 -2.375e-01 3.061e-03 /
- CHEB/ 1.441e+01 1.538e+00 -9.575e-02 -5.919e-02 /
- CHEB/ -8.370e-01 6.562e-01 5.708e-02 -1.953e-02 /
- CHEB/ -4.638e-01 2.333e-01 5.655e-02 9.441e-03 /
- CHEB/ -2.749e-01 1.042e-01 3.361e-02 4.446e-03 /
- CHEB/ -1.741e-01 5.397e-02 3.083e-02 -5.585e-03 /
-
-! Reaction index: Chemkin #280; RMG #14
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N7-1+C2H2(+M)=N9-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.045e+00 1.511e+00 -2.323e-01 -5.185e-02 /
- CHEB/ 2.591e+00 3.043e-01 1.259e-01 9.980e-03 /
- CHEB/ -1.015e-01 1.645e-01 7.237e-02 1.160e-02 /
- CHEB/ -5.680e-02 -3.790e-03 1.503e-02 1.692e-02 /
- CHEB/ -6.858e-02 -4.630e-03 3.221e-03 6.261e-03 /
- CHEB/ -7.403e-02 1.368e-02 3.507e-03 -4.376e-04 /
-
-! Reaction index: Chemkin #281; RMG #15
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N10-2(+M)=N9-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.154e+00 1.559e+00 -3.115e-01 1.468e-02 /
- CHEB/ 1.531e+01 1.757e+00 -8.535e-02 -7.795e-02 /
- CHEB/ -8.876e-01 5.330e-01 1.719e-01 -3.692e-02 /
- CHEB/ -4.721e-01 1.082e-01 1.191e-01 1.869e-02 /
- CHEB/ -2.631e-01 1.541e-02 4.238e-02 2.677e-02 /
- CHEB/ -1.346e-01 -2.278e-02 1.362e-02 1.694e-02 /
-
-! Reaction index: Chemkin #282; RMG #16
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N15-2(+M)=N9-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.165e+00 1.665e+00 -3.361e-01 -6.026e-03 /
- CHEB/ 1.096e+01 1.409e+00 9.978e-03 -6.396e-02 /
- CHEB/ -9.302e-01 6.397e-01 7.611e-02 -6.944e-03 /
- CHEB/ -5.495e-01 2.346e-01 8.413e-02 3.041e-03 /
- CHEB/ -2.914e-01 4.212e-02 6.628e-02 8.972e-03 /
- CHEB/ -1.433e-01 -3.027e-02 3.843e-02 1.482e-02 /
-
-! Reaction index: Chemkin #283; RMG #17
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N18-2(+M)=N9-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.734e+00 1.649e+00 -3.133e-01 -3.896e-04 /
- CHEB/ 1.321e+00 1.794e+00 -7.278e-02 -8.067e-02 /
- CHEB/ -6.343e-01 4.976e-01 1.689e-01 -2.544e-02 /
- CHEB/ -3.443e-01 3.069e-02 1.202e-01 2.332e-02 /
- CHEB/ -1.333e-01 -6.356e-02 4.409e-02 2.860e-02 /
- CHEB/ -7.532e-02 -3.099e-02 -3.696e-03 1.778e-02 /
-
-! Reaction index: Chemkin #284; RMG #18
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N19-2(+M)=N9-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.176e+00 2.125e-01 -4.323e-01 8.413e-04 /
- CHEB/ 1.676e+01 2.301e+00 -8.575e-02 -9.784e-02 /
- CHEB/ -8.512e-01 9.051e-01 1.336e-01 -2.619e-02 /
- CHEB/ -6.312e-01 2.907e-01 1.194e-01 1.386e-02 /
- CHEB/ -3.591e-01 8.407e-02 6.405e-02 1.876e-02 /
- CHEB/ -2.060e-01 2.505e-02 3.240e-02 8.109e-03 /
-
-! Reaction index: Chemkin #285; RMG #19
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N8-2+C2H2(+M)=N9-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.880e+00 1.373e+00 -2.569e-01 -3.402e-02 /
- CHEB/ 1.228e+00 4.331e-01 1.319e-01 -1.722e-02 /
- CHEB/ -1.125e-01 1.259e-01 6.897e-02 1.764e-02 /
- CHEB/ -1.398e-01 3.761e-02 2.882e-02 1.421e-02 /
- CHEB/ -1.070e-01 1.174e-02 1.112e-02 7.525e-03 /
- CHEB/ -7.247e-02 3.480e-03 4.080e-03 3.527e-03 /
-
-! Reaction index: Chemkin #286; RMG #20
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N7-1+C2H2(+M)=N10-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.541e+00 7.735e-02 -3.447e-01 -4.696e-02 /
- CHEB/ 2.464e+00 1.155e+00 7.025e-03 -4.826e-03 /
- CHEB/ -1.932e-01 5.402e-01 1.082e-01 -2.078e-02 /
- CHEB/ -2.595e-01 8.601e-02 9.761e-02 2.332e-03 /
- CHEB/ -2.069e-01 2.309e-02 4.896e-02 1.518e-02 /
- CHEB/ -1.540e-01 4.639e-02 1.634e-02 1.267e-02 /
-
-! Reaction index: Chemkin #287; RMG #21
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N15-2(+M)=N10-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.574e+00 4.970e-01 -5.239e-01 1.345e-02 /
- CHEB/ 1.108e+01 2.183e+00 8.212e-03 -1.138e-01 /
- CHEB/ -1.119e+00 8.429e-01 1.720e-01 -1.936e-02 /
- CHEB/ -7.586e-01 3.421e-01 1.159e-01 1.615e-02 /
- CHEB/ -4.378e-01 1.080e-01 7.316e-02 1.434e-02 /
- CHEB/ -1.989e-01 -3.546e-02 4.938e-02 1.563e-02 /
-
-! Reaction index: Chemkin #288; RMG #22
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N18-2(+M)=N10-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.120e+00 3.994e-01 -4.686e-01 1.290e-02 /
- CHEB/ 1.766e+00 2.595e+00 -1.004e-01 -1.152e-01 /
- CHEB/ -9.811e-01 8.159e-01 2.341e-01 -4.526e-02 /
- CHEB/ -5.707e-01 1.479e-01 1.704e-01 2.426e-02 /
- CHEB/ -2.702e-01 -2.594e-02 6.674e-02 3.623e-02 /
- CHEB/ -1.198e-01 -5.967e-02 1.318e-02 2.495e-02 /
-
-! Reaction index: Chemkin #289; RMG #23
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N19-2(+M)=N10-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.614e+00 -1.018e+00 -5.946e-01 1.430e-02 /
- CHEB/ 1.701e+01 3.069e+00 -1.047e-01 -1.359e-01 /
- CHEB/ -1.076e+00 1.116e+00 2.197e-01 -4.230e-02 /
- CHEB/ -8.304e-01 3.924e-01 1.490e-01 2.301e-02 /
- CHEB/ -4.961e-01 1.510e-01 6.454e-02 2.444e-02 /
- CHEB/ -2.618e-01 3.028e-02 3.345e-02 1.108e-02 /
-
-! Reaction index: Chemkin #290; RMG #24
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N8-2+C2H2(+M)=N10-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.401e+00 6.199e-01 -5.112e-01 -4.470e-02 /
- CHEB/ 1.118e+00 1.021e+00 2.510e-01 -6.326e-02 /
- CHEB/ -2.301e-01 1.989e-01 1.495e-01 4.461e-02 /
- CHEB/ -3.150e-01 1.060e-01 5.876e-02 2.524e-02 /
- CHEB/ -2.419e-01 5.368e-02 2.709e-02 1.006e-02 /
- CHEB/ -1.145e-01 -1.473e-02 5.450e-03 9.599e-03 /
-
-! Reaction index: Chemkin #291; RMG #25
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N13-1(+M)=N12-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.042e+00 1.577e+00 -2.980e-01 -1.570e-03 /
- CHEB/ 1.545e+01 1.628e+00 -5.884e-02 -7.100e-02 /
- CHEB/ -7.514e-01 5.323e-01 1.059e-01 -1.693e-02 /
- CHEB/ -3.852e-01 1.395e-01 8.148e-02 7.362e-03 /
- CHEB/ -2.191e-01 4.463e-02 4.433e-02 8.192e-03 /
- CHEB/ -1.093e-01 -1.509e-02 3.129e-02 1.095e-02 /
-
-! Reaction index: Chemkin #292; RMG #26
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N11-1+C2H2(+M)=N12-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.241e+00 1.575e+00 -2.159e-01 -5.825e-02 /
- CHEB/ 1.736e+00 2.845e-01 1.221e-01 1.285e-02 /
- CHEB/ -2.578e-02 9.054e-02 5.110e-02 1.684e-02 /
- CHEB/ -5.765e-02 6.334e-03 1.310e-02 1.184e-02 /
- CHEB/ -8.180e-02 1.634e-02 8.631e-03 3.707e-03 /
- CHEB/ -5.096e-02 -7.509e-04 2.079e-03 2.847e-03 /
-
-! Reaction index: Chemkin #293; RMG #27
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N13-2(+M)=N12-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.588e+00 1.543e+00 -3.025e-01 2.527e-03 /
- CHEB/ 1.517e+01 1.708e+00 -9.095e-02 -7.636e-02 /
- CHEB/ -7.663e-01 5.304e-01 1.349e-01 -2.815e-02 /
- CHEB/ -3.853e-01 1.089e-01 1.062e-01 1.153e-02 /
- CHEB/ -2.128e-01 1.871e-02 4.805e-02 1.861e-02 /
- CHEB/ -1.203e-01 -5.160e-03 1.890e-02 1.568e-02 /
-
-! Reaction index: Chemkin #294; RMG #28
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N11-2+C2H2(+M)=N12-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.825e+00 1.458e+00 -2.481e-01 -4.906e-02 /
- CHEB/ 1.496e+00 3.617e-01 1.271e-01 -6.769e-03 /
- CHEB/ -6.748e-03 9.469e-02 5.644e-02 1.792e-02 /
- CHEB/ -7.226e-02 2.697e-02 2.208e-02 1.248e-02 /
- CHEB/ -6.881e-02 1.076e-02 9.341e-03 6.455e-03 /
- CHEB/ -5.381e-02 6.416e-03 4.833e-03 3.198e-03 /
-
-! Reaction index: Chemkin #295; RMG #29
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N11-1+C2H2(+M)=N13-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.470e+00 6.262e-01 -4.719e-01 -4.838e-02 /
- CHEB/ 1.594e+00 9.473e-01 1.827e-01 -5.260e-02 /
- CHEB/ -1.107e-01 2.157e-01 1.477e-01 2.376e-02 /
- CHEB/ -2.411e-01 9.478e-02 5.261e-02 2.333e-02 /
- CHEB/ -1.958e-01 7.636e-02 2.847e-02 7.493e-03 /
- CHEB/ -1.093e-01 -9.051e-03 1.213e-02 1.098e-02 /
-
-! Reaction index: Chemkin #296; RMG #30
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N11-2+C2H2(+M)=N13-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.714e+00 5.763e-01 -4.941e-01 -4.530e-02 /
- CHEB/ 1.343e+00 1.062e+00 2.064e-01 -7.225e-02 /
- CHEB/ -1.005e-01 1.710e-01 1.501e-01 3.642e-02 /
- CHEB/ -1.947e-01 5.971e-02 5.252e-02 3.194e-02 /
- CHEB/ -2.059e-01 6.754e-02 2.379e-02 8.617e-03 /
- CHEB/ -1.287e-01 1.784e-02 1.483e-02 6.539e-03 /
-
-! Reaction index: Chemkin #297; RMG #31
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N18-2(+M)=N15-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.031e+00 5.090e-01 -4.934e-01 -1.303e-04 /
- CHEB/ 5.522e+00 2.333e+00 -2.421e-02 -1.073e-01 /
- CHEB/ -8.841e-01 8.688e-01 1.754e-01 -2.706e-02 /
- CHEB/ -5.798e-01 2.180e-01 1.428e-01 1.969e-02 /
- CHEB/ -3.007e-01 5.592e-03 7.073e-02 2.749e-02 /
- CHEB/ -1.438e-01 -4.556e-02 2.724e-02 1.952e-02 /
-
-! Reaction index: Chemkin #298; RMG #32
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N19-2(+M)=N15-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.311e+01 -1.019e+00 -5.724e-01 -3.515e-03 /
- CHEB/ 2.006e+01 2.953e+00 -9.051e-02 -1.144e-01 /
- CHEB/ -9.712e-01 1.243e+00 1.543e-01 -3.238e-02 /
- CHEB/ -8.422e-01 4.404e-01 1.458e-01 1.098e-02 /
- CHEB/ -4.947e-01 1.272e-01 8.917e-02 1.706e-02 /
- CHEB/ -2.688e-01 1.716e-02 4.893e-02 1.138e-02 /
-
-! Reaction index: Chemkin #299; RMG #33
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N8-2+C2H2(+M)=N15-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.554e+00 1.530e-01 -4.101e-01 -2.043e-02 /
- CHEB/ 2.463e+00 1.342e+00 8.068e-02 -5.281e-02 /
- CHEB/ 1.844e-03 3.759e-01 1.767e-01 -9.573e-03 /
- CHEB/ -2.676e-01 9.606e-02 9.380e-02 2.484e-02 /
- CHEB/ -2.302e-01 3.716e-02 2.626e-02 2.297e-02 /
- CHEB/ -1.261e-01 -1.460e-02 9.433e-03 1.192e-02 /
-
-! Reaction index: Chemkin #300; RMG #34
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N19-2(+M)=N18-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.078e+00 1.013e+00 -1.642e-01 -1.912e-03 /
- CHEB/ 1.505e+01 1.603e+00 -1.795e-01 -3.152e-02 /
- CHEB/ -9.829e-01 8.440e-01 2.534e-02 -3.979e-02 /
- CHEB/ -5.541e-01 3.170e-01 9.184e-02 -1.110e-02 /
- CHEB/ -2.907e-01 9.800e-02 6.610e-02 9.895e-03 /
- CHEB/ -1.609e-01 3.300e-02 3.539e-02 8.518e-03 /
-
-! Reaction index: Chemkin #301; RMG #35
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N8-2+C2H2(+M)=N18-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.917e+00 5.128e-01 -5.037e-01 -2.941e-02 /
- CHEB/ 1.764e+00 1.121e+00 2.325e-01 -8.004e-02 /
- CHEB/ -3.665e-02 2.760e-01 1.588e-01 2.742e-02 /
- CHEB/ -1.523e-01 3.541e-02 5.784e-02 3.579e-02 /
- CHEB/ -1.207e-01 -7.910e-03 1.051e-02 1.712e-02 /
- CHEB/ -7.814e-02 -7.241e-03 -2.197e-03 3.989e-03 /
-
-! Reaction index: Chemkin #302; RMG #36
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N8-2+C2H2(+M)=N19-2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.392e+00 -9.119e-01 -5.985e-01 -3.019e-02 /
- CHEB/ 2.209e+00 1.981e+00 1.257e-01 -8.849e-02 /
- CHEB/ -2.063e-01 6.739e-01 1.804e-01 5.060e-03 /
- CHEB/ -3.315e-01 1.263e-01 1.348e-01 2.156e-02 /
- CHEB/ -2.462e-01 -1.829e-03 6.296e-02 2.269e-02 /
- CHEB/ -1.820e-01 1.444e-02 1.420e-02 1.645e-02 /
-
-! Reaction index: Chemkin #303; RMG #37
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N3-1(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.222e+00 -3.908e-01 -3.537e-01 3.268e-02 /
- CHEB/ 3.306e+00 1.660e+00 -3.270e-02 -1.017e-01 /
- CHEB/ -1.759e-01 6.003e-01 1.514e-01 -4.055e-02 /
- CHEB/ -1.268e-01 7.722e-02 1.212e-01 1.973e-02 /
- CHEB/ -1.286e-01 -6.707e-02 4.199e-02 3.441e-02 /
- CHEB/ -8.688e-02 -3.334e-02 -9.959e-03 1.723e-02 /
-
-! Reaction index: Chemkin #304; RMG #38
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N3-2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.239e+00 -2.324e-01 -3.726e-01 2.088e-02 /
- CHEB/ 2.308e+00 1.639e+00 1.276e-02 -9.445e-02 /
- CHEB/ -3.464e-01 5.606e-01 1.693e-01 -2.736e-02 /
- CHEB/ -1.591e-01 7.456e-02 1.234e-01 2.204e-02 /
- CHEB/ -1.254e-01 -8.020e-02 4.408e-02 3.588e-02 /
- CHEB/ -9.706e-02 -4.871e-02 -1.103e-02 2.111e-02 /
-
-! Reaction index: Chemkin #305; RMG #39
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N4-1(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.386e+00 5.535e-01 -6.983e-02 -2.009e-03 /
- CHEB/ 5.164e+00 9.206e-01 -8.426e-02 -1.235e-02 /
- CHEB/ -5.068e-01 5.122e-01 1.746e-02 -1.963e-02 /
- CHEB/ -3.139e-01 1.448e-01 7.183e-02 -9.604e-03 /
- CHEB/ -1.027e-01 -4.649e-02 5.906e-02 7.809e-03 /
- CHEB/ -1.041e-02 -8.257e-02 1.705e-02 1.724e-02 /
-
-! Reaction index: Chemkin #306; RMG #40
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N4-2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.767e+00 5.798e-01 -7.676e-02 -7.600e-04 /
- CHEB/ 4.745e+00 9.389e-01 -8.388e-02 -1.352e-02 /
- CHEB/ -5.008e-01 4.868e-01 3.096e-02 -2.197e-02 /
- CHEB/ -2.922e-01 1.195e-01 7.705e-02 -7.781e-03 /
- CHEB/ -9.346e-02 -5.061e-02 5.284e-02 1.088e-02 /
- CHEB/ -8.043e-03 -7.622e-02 9.973e-03 1.737e-02 /
-
-! Reaction index: Chemkin #307; RMG #41
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N5-1(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.972e+00 -1.886e+00 -4.525e-01 3.278e-02 /
- CHEB/ 1.394e+01 2.267e+00 -7.753e-02 -1.189e-01 /
- CHEB/ -2.453e-01 1.032e+00 1.249e-01 -4.574e-02 /
- CHEB/ -4.688e-01 3.484e-01 1.217e-01 1.132e-02 /
- CHEB/ -3.463e-01 5.028e-02 7.338e-02 2.399e-02 /
- CHEB/ -1.633e-01 -1.227e-02 3.172e-02 1.174e-02 /
-
-! Reaction index: Chemkin #308; RMG #42
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N5-2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.714e+00 -1.247e+00 -5.762e-01 3.477e-02 /
- CHEB/ 1.183e+01 2.364e+00 7.626e-02 -1.427e-01 /
- CHEB/ -4.485e-01 8.540e-01 2.400e-01 -3.212e-02 /
- CHEB/ -3.780e-01 1.262e-01 1.705e-01 3.265e-02 /
- CHEB/ -2.227e-01 -1.294e-01 6.139e-02 4.855e-02 /
- CHEB/ -8.886e-02 -8.654e-02 -1.727e-02 2.744e-02 /
-
-! Reaction index: Chemkin #309; RMG #43
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N9-2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.595e+00 -2.649e-01 -3.413e-01 1.218e-02 /
- CHEB/ 1.884e+00 1.775e+00 -3.825e-02 -8.641e-02 /
- CHEB/ -3.628e-01 4.113e-01 2.087e-01 -2.294e-02 /
- CHEB/ -1.661e-01 4.979e-02 1.113e-01 3.190e-02 /
- CHEB/ -8.855e-02 1.321e-02 2.486e-02 2.809e-02 /
- CHEB/ -1.048e-01 -1.482e-02 3.681e-03 1.257e-02 /
-
-! Reaction index: Chemkin #310; RMG #44
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N10-2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.738e+00 4.803e-01 -6.216e-02 -2.339e-03 /
- CHEB/ 8.000e+00 8.324e-01 -8.648e-02 -9.672e-03 /
- CHEB/ -5.153e-01 5.312e-01 -7.198e-03 -1.626e-02 /
- CHEB/ -3.610e-01 2.252e-01 5.074e-02 -1.218e-02 /
- CHEB/ -1.751e-01 2.759e-02 5.973e-02 1.379e-03 /
- CHEB/ -6.223e-02 -5.219e-02 3.790e-02 1.302e-02 /
-
-! Reaction index: Chemkin #311; RMG #45
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N12-1(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.297e+00 -2.392e-01 -3.266e-01 -6.470e-03 /
- CHEB/ 2.376e+00 1.631e+00 -2.079e-02 -7.106e-02 /
- CHEB/ -2.308e-01 4.401e-01 1.335e-01 -1.000e-02 /
- CHEB/ -1.136e-01 8.411e-02 9.061e-02 1.069e-02 /
- CHEB/ -4.368e-02 2.794e-02 4.003e-02 1.317e-02 /
- CHEB/ -7.026e-02 -1.550e-02 1.878e-02 1.595e-02 /
-
-! Reaction index: Chemkin #312; RMG #46
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N13-1(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.811e+00 4.118e-01 -6.310e-02 -2.728e-03 /
- CHEB/ 8.784e+00 7.342e-01 -9.751e-02 -9.468e-03 /
- CHEB/ -4.118e-01 5.143e-01 -3.229e-02 -1.608e-02 /
- CHEB/ -3.266e-01 2.688e-01 2.716e-02 -1.598e-02 /
- CHEB/ -1.782e-01 8.390e-02 5.369e-02 -7.160e-03 /
- CHEB/ -7.511e-02 -1.333e-02 4.937e-02 3.764e-03 /
-
-! Reaction index: Chemkin #313; RMG #47
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N15-2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.728e+00 -1.336e+00 -5.313e-01 5.696e-03 /
- CHEB/ 1.283e+01 2.276e+00 3.696e-02 -1.143e-01 /
- CHEB/ -6.848e-01 7.668e-01 2.011e-01 -7.569e-03 /
- CHEB/ -4.590e-01 2.535e-01 1.278e-01 2.347e-02 /
- CHEB/ -2.434e-01 5.871e-02 6.991e-02 1.798e-02 /
- CHEB/ -1.554e-01 -5.122e-02 3.552e-02 1.914e-02 /
-
-! Reaction index: Chemkin #314; RMG #48
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N18-2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.613e+00 -1.379e+00 -5.000e-01 8.266e-03 /
- CHEB/ 3.865e+00 2.634e+00 -4.660e-02 -1.229e-01 /
- CHEB/ -4.761e-01 6.662e-01 2.790e-01 -2.977e-02 /
- CHEB/ -2.504e-01 5.042e-02 1.661e-01 4.042e-02 /
- CHEB/ -9.315e-02 -3.584e-02 4.182e-02 4.021e-02 /
- CHEB/ -9.958e-02 -3.974e-02 -3.953e-03 2.007e-02 /
-
-! Reaction index: Chemkin #315; RMG #49
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N19-2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.921e+00 -2.767e+00 -6.214e-01 7.549e-03 /
- CHEB/ 1.886e+01 3.182e+00 -5.996e-02 -1.416e-01 /
- CHEB/ -6.791e-01 1.017e+00 2.598e-01 -2.653e-02 /
- CHEB/ -5.460e-01 3.021e-01 1.559e-01 3.574e-02 /
- CHEB/ -3.085e-01 1.015e-01 6.530e-02 2.538e-02 /
- CHEB/ -2.185e-01 1.167e-03 3.585e-02 9.557e-03 /
-
-! Reaction index: Chemkin #316; RMG #50
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2A+C2H2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.924e+00 -1.373e+00 -5.131e-01 -5.606e-02 /
- CHEB/ 3.094e+00 7.806e-01 2.424e-01 -2.627e-02 /
- CHEB/ 5.102e-01 4.629e-01 1.334e-01 4.565e-03 /
- CHEB/ 2.596e-02 1.018e-01 6.416e-02 2.478e-02 /
- CHEB/ -8.594e-02 -4.344e-02 1.915e-02 1.843e-02 /
- CHEB/ -5.097e-02 -2.048e-02 -6.783e-04 4.864e-03 /
-
-! Reaction index: Chemkin #317; RMG #51
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N11-1+C2H2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.683e+00 -1.322e+00 -4.635e-01 -5.195e-02 /
- CHEB/ 2.960e+00 9.678e-01 1.979e-01 -5.033e-02 /
- CHEB/ 2.308e-01 1.895e-01 1.483e-01 3.147e-02 /
- CHEB/ 2.494e-02 7.328e-02 4.806e-02 2.680e-02 /
- CHEB/ -1.052e-02 6.807e-02 2.522e-02 7.287e-03 /
- CHEB/ -6.779e-02 -1.021e-02 9.248e-03 9.540e-03 /
-
-! Reaction index: Chemkin #318; RMG #52
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2B+C2H2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.757e+00 -1.144e+00 -4.895e-01 -7.875e-02 /
- CHEB/ 2.859e+00 6.881e-01 2.441e-01 -3.161e-03 /
- CHEB/ 3.155e-01 3.822e-01 1.486e-01 1.296e-02 /
- CHEB/ -2.676e-02 9.191e-02 7.126e-02 3.016e-02 /
- CHEB/ -1.222e-01 -4.048e-02 1.039e-02 2.265e-02 /
- CHEB/ -7.926e-02 -1.886e-02 -8.658e-03 3.586e-03 /
-
-! Reaction index: Chemkin #319; RMG #53
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N8-2+C2H2(+M)=A3XC14H10+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.027e+00 -1.326e+00 -4.988e-01 -4.819e-02 /
- CHEB/ 2.450e+00 1.037e+00 2.665e-01 -5.789e-02 /
- CHEB/ 1.172e-01 1.705e-01 1.453e-01 5.099e-02 /
- CHEB/ -3.525e-02 8.459e-02 5.127e-02 2.630e-02 /
- CHEB/ -6.030e-02 4.556e-02 2.281e-02 8.798e-03 /
- CHEB/ -7.903e-02 -1.591e-02 2.644e-03 7.670e-03 /
-
-! Reaction index: Chemkin #320; RMG #54
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N3-1(+M)=CHN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.200e+00 -7.120e-01 -2.730e-01 1.320e-02 /
- CHEB/ 6.350e+00 1.556e+00 -1.140e-01 -7.085e-02 /
- CHEB/ -2.615e-01 7.246e-01 6.235e-02 -3.540e-02 /
- CHEB/ -3.788e-01 2.505e-01 9.161e-02 1.617e-03 /
- CHEB/ -8.110e-02 5.857e-02 7.018e-02 1.076e-02 /
- CHEB/ -2.440e-02 5.697e-03 4.210e-02 9.195e-03 /
-
-! Reaction index: Chemkin #321; RMG #55
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N4-1(+M)=CHN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.517e+00 -1.601e+00 -5.168e-01 2.661e-02 /
- CHEB/ 1.805e+01 2.207e+00 1.619e-03 -1.264e-01 /
- CHEB/ -3.269e-01 9.448e-01 1.494e-01 -2.917e-02 /
- CHEB/ -5.880e-01 2.980e-01 1.220e-01 1.771e-02 /
- CHEB/ -1.544e-01 1.545e-02 7.280e-02 2.342e-02 /
- CHEB/ -6.646e-03 -2.860e-02 3.102e-02 1.172e-02 /
-
-! Reaction index: Chemkin #322; RMG #56
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N5-1(+M)=CHN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.266e+00 3.615e-01 -5.450e-02 -1.281e-03 /
- CHEB/ 1.178e+01 6.597e-01 -8.908e-02 -5.333e-03 /
- CHEB/ -3.857e-01 4.979e-01 -4.084e-02 -1.087e-02 /
- CHEB/ -3.572e-01 3.027e-01 9.939e-03 -1.365e-02 /
- CHEB/ -2.247e-01 1.373e-01 4.155e-02 -1.080e-02 /
- CHEB/ -1.211e-01 3.380e-02 4.804e-02 -4.391e-03 /
-
-! Reaction index: Chemkin #323; RMG #57
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N9-1(+M)=CHN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.789e+00 -4.266e-01 -2.939e-01 -2.810e-03 /
- CHEB/ 5.024e+00 1.532e+00 -2.756e-02 -6.368e-02 /
- CHEB/ -1.978e-01 5.846e-01 7.839e-02 -3.857e-03 /
- CHEB/ -4.211e-01 1.792e-01 6.743e-02 1.038e-02 /
- CHEB/ -1.238e-01 4.308e-02 5.680e-02 1.402e-03 /
- CHEB/ -1.277e-02 1.226e-02 4.019e-02 2.197e-03 /
-
-! Reaction index: Chemkin #324; RMG #58
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N10-1(+M)=CHN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.799e+00 3.457e-01 -5.520e-02 -1.252e-03 /
- CHEB/ 1.246e+01 6.332e-01 -9.105e-02 -5.336e-03 /
- CHEB/ -3.762e-01 4.840e-01 -4.394e-02 -1.119e-02 /
- CHEB/ -3.351e-01 3.036e-01 6.234e-03 -1.469e-02 /
- CHEB/ -2.212e-01 1.500e-01 3.810e-02 -1.268e-02 /
- CHEB/ -1.269e-01 5.260e-02 4.525e-02 -6.689e-03 /
-
-! Reaction index: Chemkin #325; RMG #59
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2A+C2H2(+M)=CHN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.600e+00 -2.132e+00 -3.873e-01 -1.559e-02 /
- CHEB/ 4.351e+00 1.354e+00 9.579e-03 -4.773e-02 /
- CHEB/ 3.488e-01 5.960e-01 1.304e-01 -3.442e-02 /
- CHEB/ -8.234e-02 8.073e-02 1.249e-01 1.301e-02 /
- CHEB/ -1.265e-03 6.772e-03 5.117e-02 2.713e-02 /
- CHEB/ -7.779e-04 3.178e-02 9.505e-03 1.645e-02 /
-
-! Reaction index: Chemkin #326; RMG #60
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N7-1+C2H2(+M)=CHN+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.339e+00 -1.817e+00 -3.418e-01 -5.029e-02 /
- CHEB/ 4.958e+00 1.231e+00 2.150e-02 -7.513e-03 /
- CHEB/ 3.034e-01 4.856e-01 1.334e-01 -1.660e-02 /
- CHEB/ -1.476e-01 1.610e-02 1.047e-01 1.294e-02 /
- CHEB/ -3.885e-02 -3.413e-03 3.763e-02 2.339e-02 /
- CHEB/ -1.814e-03 4.778e-02 5.154e-03 1.329e-02 /
-
-! Reaction index: Chemkin #327; RMG #61
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N3-2(+M)=ANT+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.901e+00 -4.089e-01 -3.178e-01 2.696e-02 /
- CHEB/ 3.478e+00 1.797e+00 -5.211e-02 -9.278e-02 /
- CHEB/ -2.622e-01 6.347e-01 1.632e-01 -3.961e-02 /
- CHEB/ -2.571e-01 3.412e-02 1.424e-01 2.400e-02 /
- CHEB/ -1.701e-01 -1.033e-01 4.944e-02 3.979e-02 /
- CHEB/ -8.445e-02 -4.162e-02 -1.464e-02 2.192e-02 /
-
-! Reaction index: Chemkin #328; RMG #62
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N4-2(+M)=ANT+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -7.735e+00 -1.200e+00 -5.877e-01 3.348e-02 /
- CHEB/ 1.600e+01 2.342e+00 8.978e-02 -1.441e-01 /
- CHEB/ -2.645e-01 8.266e-01 2.454e-01 -2.943e-02 /
- CHEB/ -4.789e-01 1.207e-01 1.672e-01 3.470e-02 /
- CHEB/ -2.742e-01 -1.258e-01 5.739e-02 4.870e-02 /
- CHEB/ -6.705e-02 -8.192e-02 -1.843e-02 2.623e-02 /
-
-! Reaction index: Chemkin #329; RMG #63
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N5-2(+M)=ANT+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.779e+00 5.725e-01 -7.090e-02 -2.159e-03 /
- CHEB/ 4.727e+00 9.429e-01 -8.298e-02 -1.262e-02 /
- CHEB/ -5.166e-01 5.042e-01 2.364e-02 -1.912e-02 /
- CHEB/ -3.053e-01 1.196e-01 7.746e-02 -7.943e-03 /
- CHEB/ -9.107e-02 -6.412e-02 5.824e-02 9.797e-03 /
- CHEB/ -8.222e-03 -8.202e-02 1.084e-02 1.764e-02 /
-
-! Reaction index: Chemkin #330; RMG #64
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N12-2(+M)=ANT+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.370e+00 -2.687e-01 -3.332e-01 -1.864e-03 /
- CHEB/ 2.391e+00 1.726e+00 -4.731e-02 -8.216e-02 /
- CHEB/ -2.855e-01 4.147e-01 1.695e-01 -1.648e-02 /
- CHEB/ -1.695e-01 4.075e-02 1.085e-01 2.124e-02 /
- CHEB/ -2.164e-02 7.755e-03 3.475e-02 2.342e-02 /
- CHEB/ -4.098e-02 5.675e-03 5.507e-03 1.554e-02 /
-
-! Reaction index: Chemkin #331; RMG #65
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N13-2(+M)=ANT+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.060e+00 4.475e-01 -6.461e-02 -2.450e-03 /
- CHEB/ 8.609e+00 7.838e-01 -9.454e-02 -9.456e-03 /
- CHEB/ -4.571e-01 5.186e-01 -1.904e-02 -1.624e-02 /
- CHEB/ -3.364e-01 2.414e-01 4.207e-02 -1.426e-02 /
- CHEB/ -1.771e-01 5.505e-02 5.950e-02 -2.885e-03 /
- CHEB/ -7.596e-02 -2.584e-02 4.444e-02 8.520e-03 /
-
-! Reaction index: Chemkin #332; RMG #66
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-A2C2H2B+C2H2(+M)=ANT+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.133e+00 -1.354e+00 -5.214e-01 -4.730e-02 /
- CHEB/ 3.227e+00 8.881e-01 2.706e-01 -3.530e-02 /
- CHEB/ 4.322e-01 4.644e-01 1.649e-01 3.447e-03 /
- CHEB/ -6.874e-02 3.400e-02 6.467e-02 4.005e-02 /
- CHEB/ -1.509e-01 -7.084e-02 7.503e-03 2.803e-02 /
- CHEB/ -7.220e-02 -7.260e-03 -8.647e-03 1.461e-03 /
-
-! Reaction index: Chemkin #333; RMG #67
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N11-2+C2H2(+M)=ANT+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.076e+00 -1.368e+00 -4.833e-01 -4.865e-02 /
- CHEB/ 2.823e+00 1.080e+00 2.242e-01 -6.820e-02 /
- CHEB/ 1.955e-01 1.420e-01 1.477e-01 4.402e-02 /
- CHEB/ -1.555e-03 3.850e-02 4.454e-02 3.383e-02 /
- CHEB/ -1.099e-02 6.051e-02 2.023e-02 7.497e-03 /
- CHEB/ -4.385e-02 1.719e-02 1.345e-02 5.369e-03 /
-
-! Reaction index: Chemkin #334; RMG #68
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N9-1(+M)=E8VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.955e+00 1.466e+00 -2.417e-01 -4.614e-02 /
- CHEB/ 1.178e+01 3.481e-01 1.330e-01 2.554e-03 /
- CHEB/ -2.748e-01 1.684e-01 7.286e-02 1.086e-02 /
- CHEB/ -1.550e-01 -7.451e-03 1.683e-02 1.892e-02 /
- CHEB/ -1.093e-01 -6.118e-03 2.836e-03 6.714e-03 /
- CHEB/ -9.009e-02 1.393e-02 2.697e-03 -8.134e-04 /
-
-! Reaction index: Chemkin #335; RMG #69
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N10-1(+M)=E8VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.626e+01 -3.532e-03 -3.418e-01 -4.356e-02 /
- CHEB/ 2.563e+01 1.174e+00 1.278e-02 -8.044e-03 /
- CHEB/ -3.101e-01 5.779e-01 9.010e-02 -1.803e-02 /
- CHEB/ -3.783e-01 1.135e-01 9.251e-02 3.793e-04 /
- CHEB/ -2.543e-01 2.343e-02 5.560e-02 1.080e-02 /
- CHEB/ -1.660e-01 3.742e-02 2.196e-02 1.194e-02 /
-
-! Reaction index: Chemkin #336; RMG #70
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N7-1+C2H2(+M)=E8VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.031e+00 -4.300e-01 -2.140e-01 -5.522e-02 /
- CHEB/ 7.651e+00 2.815e-01 1.252e-01 1.766e-02 /
- CHEB/ 1.131e+00 1.403e-01 6.709e-02 1.549e-02 /
- CHEB/ 8.098e-02 -4.442e-03 1.123e-02 1.411e-02 /
- CHEB/ -6.500e-02 -2.372e-03 2.671e-03 4.520e-03 /
- CHEB/ -5.619e-02 1.236e-02 3.801e-03 -2.127e-04 /
-
-! Reaction index: Chemkin #337; RMG #71
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N9-2(+M)=E2VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.828e-01 1.327e+00 -2.616e-01 -2.672e-02 /
- CHEB/ 1.044e+01 4.751e-01 1.306e-01 -2.684e-02 /
- CHEB/ -2.313e-01 1.297e-01 7.253e-02 1.776e-02 /
- CHEB/ -1.956e-01 3.566e-02 2.971e-02 1.540e-02 /
- CHEB/ -1.301e-01 1.121e-02 1.115e-02 7.873e-03 /
- CHEB/ -8.355e-02 4.095e-03 4.258e-03 3.557e-03 /
-
-! Reaction index: Chemkin #338; RMG #72
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N10-2(+M)=E2VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.734e+01 4.572e-01 -5.070e-01 -2.193e-02 /
- CHEB/ 2.609e+01 1.158e+00 2.208e-01 -8.553e-02 /
- CHEB/ -3.215e-01 2.318e-01 1.705e-01 3.583e-02 /
- CHEB/ -3.956e-01 1.024e-01 6.250e-02 3.000e-02 /
- CHEB/ -2.794e-01 5.001e-02 2.484e-02 1.162e-02 /
- CHEB/ -1.339e-01 -1.645e-02 6.802e-03 9.859e-03 /
-
-! Reaction index: Chemkin #339; RMG #73
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N15-2(+M)=E2VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.677e+00 3.328e-02 -3.843e-01 -2.057e-02 /
- CHEB/ 1.876e+01 1.398e+00 5.217e-02 -4.715e-02 /
- CHEB/ -1.367e-01 4.460e-01 1.575e-01 -1.329e-02 /
- CHEB/ -3.643e-01 1.014e-01 1.061e-01 1.658e-02 /
- CHEB/ -2.617e-01 2.413e-02 3.463e-02 2.460e-02 /
- CHEB/ -1.420e-01 -1.571e-02 8.967e-03 1.520e-02 /
-
-! Reaction index: Chemkin #340; RMG #74
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N18-2(+M)=E2VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.514e+00 3.734e-01 -4.881e-01 -1.400e-02 /
- CHEB/ 1.133e+01 1.251e+00 1.962e-01 -9.454e-02 /
- CHEB/ -1.406e-01 2.944e-01 1.717e-01 1.976e-02 /
- CHEB/ -2.126e-01 2.752e-02 6.530e-02 3.874e-02 /
- CHEB/ -1.457e-01 -1.267e-02 1.065e-02 2.016e-02 /
- CHEB/ -8.943e-02 -7.757e-03 -3.338e-03 4.615e-03 /
-
-! Reaction index: Chemkin #341; RMG #75
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N19-2(+M)=E2VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.629e+01 -1.080e+00 -5.745e-01 -1.714e-02 /
- CHEB/ 2.524e+01 2.070e+00 9.554e-02 -1.005e-01 /
- CHEB/ -3.080e-01 7.202e-01 1.744e-01 3.056e-03 /
- CHEB/ -4.448e-01 1.618e-01 1.292e-01 2.249e-02 /
- CHEB/ -2.936e-01 4.185e-03 6.896e-02 1.926e-02 /
- CHEB/ -1.920e-01 2.513e-03 2.297e-02 1.437e-02 /
-
-! Reaction index: Chemkin #342; RMG #76
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N8-2+C2H2(+M)=E2VN1+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.481e+00 -5.792e-01 -2.453e-01 -3.766e-02 /
- CHEB/ 5.999e+00 4.265e-01 1.403e-01 -9.530e-03 /
- CHEB/ 9.291e-01 1.097e-01 6.596e-02 2.098e-02 /
- CHEB/ 3.830e-02 3.213e-02 2.522e-02 1.348e-02 /
- CHEB/ -7.474e-02 8.432e-03 8.474e-03 6.305e-03 /
- CHEB/ -6.087e-02 -6.930e-04 1.576e-03 2.554e-03 /
-
-! Reaction index: Chemkin #343; RMG #77
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N12-1(+M)=E1VN2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.490e+00 1.536e+00 -2.264e-01 -5.478e-02 /
- CHEB/ 1.238e+01 3.215e-01 1.293e-01 7.080e-03 /
- CHEB/ -1.859e-01 9.288e-02 5.310e-02 1.743e-02 /
- CHEB/ -1.376e-01 3.361e-03 1.340e-02 1.295e-02 /
- CHEB/ -1.107e-01 1.549e-02 7.730e-03 3.466e-03 /
- CHEB/ -6.183e-02 -8.613e-04 2.224e-03 2.942e-03 /
-
-! Reaction index: Chemkin #344; RMG #78
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N13-1(+M)=E1VN2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.903e+01 4.664e-01 -4.570e-01 -3.524e-02 /
- CHEB/ 2.793e+01 1.068e+00 1.463e-01 -5.777e-02 /
- CHEB/ -2.181e-01 2.594e-01 1.592e-01 8.458e-03 /
- CHEB/ -3.311e-01 9.255e-02 5.900e-02 2.502e-02 /
- CHEB/ -2.331e-01 7.190e-02 2.621e-02 1.033e-02 /
- CHEB/ -1.272e-01 -1.052e-02 1.377e-02 1.125e-02 /
-
-! Reaction index: Chemkin #345; RMG #79
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N11-1+C2H2(+M)=E1VN2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.330e+00 -3.915e-01 -2.032e-01 -5.837e-02 /
- CHEB/ 6.787e+00 2.765e-01 1.240e-01 1.780e-02 /
- CHEB/ 1.141e+00 7.915e-02 4.759e-02 1.823e-02 /
- CHEB/ 1.066e-01 5.708e-03 1.163e-02 1.097e-02 /
- CHEB/ -4.222e-02 1.690e-02 8.663e-03 3.368e-03 /
- CHEB/ -6.028e-02 -1.449e-03 1.496e-03 2.483e-03 /
-
-! Reaction index: Chemkin #346; RMG #80
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N12-2(+M)=E3VN2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.065e+00 1.434e+00 -2.523e-01 -4.549e-02 /
- CHEB/ 1.252e+01 3.860e-01 1.290e-01 -1.170e-02 /
- CHEB/ -1.406e-01 9.605e-02 5.831e-02 1.838e-02 /
- CHEB/ -1.367e-01 2.549e-02 2.217e-02 1.303e-02 /
- CHEB/ -9.346e-02 1.004e-02 9.100e-03 6.564e-03 /
- CHEB/ -6.428e-02 6.399e-03 4.744e-03 3.161e-03 /
-
-! Reaction index: Chemkin #347; RMG #81
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N13-2(+M)=E3VN2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.934e+01 4.784e-01 -4.860e-01 -3.516e-02 /
- CHEB/ 2.780e+01 1.143e+00 1.822e-01 -7.926e-02 /
- CHEB/ -1.853e-01 1.944e-01 1.624e-01 2.841e-02 /
- CHEB/ -2.774e-01 5.693e-02 5.774e-02 3.429e-02 /
- CHEB/ -2.427e-01 6.378e-02 2.138e-02 1.074e-02 /
- CHEB/ -1.458e-01 1.693e-02 1.406e-02 6.155e-03 /
-
-! Reaction index: Chemkin #348; RMG #82
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N11-2+C2H2(+M)=E3VN2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.906e+00 -4.962e-01 -2.350e-01 -5.187e-02 /
- CHEB/ 7.020e+00 3.503e-01 1.323e-01 9.728e-04 /
- CHEB/ 1.139e+00 8.144e-02 5.326e-02 2.065e-02 /
- CHEB/ 1.132e-01 2.616e-02 2.064e-02 1.204e-02 /
- CHEB/ -4.538e-02 1.169e-02 9.129e-03 5.945e-03 /
- CHEB/ -5.368e-02 5.684e-03 4.387e-03 2.955e-03 /
-
-! Reaction index: Chemkin #349; RMG #83
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N9-2(+M)=ACNV2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.122e+00 -7.363e-01 -2.442e-01 5.664e-03 /
- CHEB/ 7.483e+00 1.823e+00 -1.755e-01 -7.366e-02 /
- CHEB/ -3.284e-01 5.812e-01 1.324e-01 -1.748e-02 /
- CHEB/ -4.198e-01 2.984e-01 1.319e-01 -1.439e-03 /
- CHEB/ -1.561e-01 3.818e-02 7.914e-02 2.280e-02 /
- CHEB/ -6.486e-02 -7.022e-02 2.812e-02 2.014e-02 /
-
-! Reaction index: Chemkin #350; RMG #84
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N10-2(+M)=ACNV2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.481e+01 -1.785e+00 -4.311e-01 1.032e-02 /
- CHEB/ 2.324e+01 2.599e+00 -1.533e-01 -1.172e-01 /
- CHEB/ -4.732e-01 7.172e-01 2.342e-01 -1.613e-02 /
- CHEB/ -6.178e-01 3.644e-01 1.527e-01 1.673e-02 /
- CHEB/ -3.095e-01 9.925e-02 8.026e-02 2.405e-02 /
- CHEB/ -1.217e-01 -7.561e-02 3.396e-02 1.980e-02 /
-
-! Reaction index: Chemkin #351; RMG #85
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N15-2(+M)=ACNV2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.286e+00 4.586e-01 -6.075e-02 -2.433e-03 /
- CHEB/ 8.429e+00 8.039e-01 -8.782e-02 -9.258e-03 /
- CHEB/ -4.895e-01 5.322e-01 -1.490e-02 -1.553e-02 /
- CHEB/ -3.660e-01 2.448e-01 4.343e-02 -1.287e-02 /
- CHEB/ -1.845e-01 4.675e-02 5.907e-02 -1.005e-03 /
- CHEB/ -7.003e-02 -4.236e-02 4.316e-02 1.061e-02 /
-
-! Reaction index: Chemkin #352; RMG #86
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N18-2(+M)=ACNV2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.241e+00 -7.342e-01 -2.169e-01 1.886e-03 /
- CHEB/ 6.690e+00 1.773e+00 -1.546e-01 -5.065e-02 /
- CHEB/ -1.932e-01 7.202e-01 9.839e-02 -3.863e-02 /
- CHEB/ -4.549e-01 1.826e-01 1.142e-01 8.254e-03 /
- CHEB/ -1.199e-01 1.768e-02 6.590e-02 1.893e-02 /
- CHEB/ 3.614e-02 -1.246e-02 3.457e-02 1.154e-02 /
-
-! Reaction index: Chemkin #353; RMG #87
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N19-2(+M)=ACNV2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.754e+00 3.630e-01 -5.147e-02 -1.214e-03 /
- CHEB/ 1.362e+01 6.627e-01 -8.333e-02 -4.900e-03 /
- CHEB/ -4.373e-01 5.008e-01 -3.593e-02 -9.876e-03 /
- CHEB/ -3.793e-01 3.067e-01 1.354e-02 -1.240e-02 /
- CHEB/ -2.485e-01 1.447e-01 4.310e-02 -9.708e-03 /
- CHEB/ -1.428e-01 4.558e-02 4.698e-02 -3.557e-03 /
-
-! Reaction index: Chemkin #354; RMG #88
-! Library reaction: Naphthyl_HACA/C14H11_Pdep
-N8-2+C2H2(+M)=ACNV2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.571e+00 -2.100e+00 -3.818e-01 -1.794e-02 /
- CHEB/ 4.702e+00 1.468e+00 4.200e-03 -6.682e-02 /
- CHEB/ 3.435e-01 4.974e-01 1.646e-01 -4.558e-03 /
- CHEB/ -1.205e-01 1.323e-01 1.442e-01 2.054e-02 /
- CHEB/ -6.276e-02 -1.199e-02 5.663e-02 3.142e-02 /
- CHEB/ -4.886e-02 -4.008e-02 -9.801e-03 2.167e-02 /
-
-! Reaction index: Chemkin #355; RMG #1
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS31(+M)=N1-CS32(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.581e+00 8.515e-01 -1.626e-01 2.377e-03 /
- CHEB/ 3.416e+00 1.430e+00 -2.180e-01 -1.849e-02 /
- CHEB/ -9.717e-01 8.845e-01 -3.550e-02 -4.204e-02 /
- CHEB/ -6.073e-01 4.315e-01 6.544e-02 -3.190e-02 /
- CHEB/ -3.498e-01 1.648e-01 8.194e-02 -8.733e-03 /
- CHEB/ -1.838e-01 2.939e-02 6.601e-02 5.988e-03 /
-
-! Reaction index: Chemkin #356; RMG #2
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A2R5C2H+H(+M)=N1-CS32(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.153e+01 3.963e-01 -6.286e-02 -1.581e-03 /
- CHEB/ 9.496e-01 7.070e-01 -9.753e-02 -7.119e-03 /
- CHEB/ -3.703e-01 4.974e-01 -3.313e-02 -1.414e-02 /
- CHEB/ -2.674e-01 2.669e-01 2.590e-02 -1.562e-02 /
- CHEB/ -1.598e-01 9.894e-02 5.191e-02 -9.114e-03 /
- CHEB/ -8.473e-02 1.556e-02 4.657e-02 4.751e-05 /
-
-! Reaction index: Chemkin #357; RMG #3
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A2R5C2H+H(+M)=N1-CS31(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.917e+00 -9.283e-01 -2.086e-01 7.534e-03 /
- CHEB/ 6.378e+00 1.638e+00 -2.149e-01 -2.900e-02 /
- CHEB/ -2.522e-01 8.007e-01 5.191e-02 -5.352e-02 /
- CHEB/ -4.713e-01 2.958e-01 1.240e-01 -2.266e-02 /
- CHEB/ -1.966e-01 9.179e-02 8.994e-02 7.606e-03 /
- CHEB/ -4.414e-02 4.726e-03 5.182e-02 1.789e-02 /
-
-! Reaction index: Chemkin #358; RMG #4
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A3XXC14H9(+M)=N1-CS13(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.127e+01 1.463e+00 -2.565e-01 -3.082e-02 /
- CHEB/ 1.967e+01 6.727e-01 7.461e-02 -2.507e-02 /
- CHEB/ -2.962e-01 2.640e-01 2.380e-02 1.633e-02 /
- CHEB/ -2.164e-01 1.294e-01 -2.210e-02 1.429e-02 /
- CHEB/ -1.411e-01 9.759e-02 -3.509e-02 4.672e-03 /
- CHEB/ -1.214e-01 1.018e-01 -2.344e-02 -3.006e-03 /
-
-! Reaction index: Chemkin #359; RMG #5
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS29(+M)=N1-CS28(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.125e+00 9.563e-01 -1.744e-01 7.565e-03 /
- CHEB/ 1.418e+01 1.552e+00 -2.089e-01 -1.686e-02 /
- CHEB/ -1.098e+00 8.716e-01 7.223e-03 -4.264e-02 /
- CHEB/ -6.917e-01 3.583e-01 1.049e-01 -2.676e-02 /
- CHEB/ -4.167e-01 1.224e-01 9.115e-02 1.273e-03 /
- CHEB/ -2.497e-01 3.186e-02 5.605e-02 1.238e-02 /
-
-! Reaction index: Chemkin #360; RMG #6
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A2R5C2H+H(+M)=N1-CS28(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.410e+00 -8.587e-01 -2.018e-01 9.119e-03 /
- CHEB/ 5.736e+00 1.736e+00 -1.971e-01 -2.617e-02 /
- CHEB/ -4.556e-01 7.987e-01 7.892e-02 -4.883e-02 /
- CHEB/ -5.626e-01 2.276e-01 1.483e-01 -1.550e-02 /
- CHEB/ -2.548e-01 5.944e-02 8.552e-02 1.652e-02 /
- CHEB/ -1.077e-01 2.067e-02 3.418e-02 1.999e-02 /
-
-! Reaction index: Chemkin #361; RMG #7
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A2R5C2H+H(+M)=N1-CS29(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.456e+01 4.388e-01 -6.686e-02 -2.162e-03 /
- CHEB/ -1.804e+00 7.668e-01 -9.836e-02 -8.786e-03 /
- CHEB/ -4.032e-01 5.039e-01 -2.119e-02 -1.562e-02 /
- CHEB/ -2.663e-01 2.341e-01 4.173e-02 -1.439e-02 /
- CHEB/ -1.439e-01 6.063e-02 5.984e-02 -4.419e-03 /
- CHEB/ -7.274e-02 -6.454e-03 4.400e-02 5.733e-03 /
-
-! Reaction index: Chemkin #362; RMG #8
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS31(+M)=N2-CS32(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.746e+00 8.491e-01 -1.561e-01 1.112e-03 /
- CHEB/ 4.094e+00 1.443e+00 -2.177e-01 -1.621e-02 /
- CHEB/ -9.893e-01 9.007e-01 -4.133e-02 -3.857e-02 /
- CHEB/ -6.054e-01 4.242e-01 6.767e-02 -3.179e-02 /
- CHEB/ -3.396e-01 1.503e-01 8.495e-02 -8.770e-03 /
- CHEB/ -1.783e-01 2.465e-02 6.478e-02 6.273e-03 /
-
-! Reaction index: Chemkin #363; RMG #9
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS29(+M)=N2-CS28(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.587e+00 8.553e-01 -1.552e-01 2.622e-03 /
- CHEB/ 1.121e+01 1.452e+00 -2.140e-01 -1.417e-02 /
- CHEB/ -1.085e+00 9.049e-01 -3.564e-02 -3.761e-02 /
- CHEB/ -6.833e-01 4.278e-01 7.251e-02 -3.089e-02 /
- CHEB/ -3.885e-01 1.543e-01 8.802e-02 -7.776e-03 /
- CHEB/ -2.097e-01 2.823e-02 6.650e-02 7.125e-03 /
-
-! Reaction index: Chemkin #364; RMG #10
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS34(+M)=N2-CS33(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.079e+00 8.383e-01 -1.616e-01 2.794e-03 /
- CHEB/ 1.212e+01 1.411e+00 -2.183e-01 -1.737e-02 /
- CHEB/ -9.052e-01 8.787e-01 -3.886e-02 -4.111e-02 /
- CHEB/ -6.169e-01 4.352e-01 6.155e-02 -3.186e-02 /
- CHEB/ -3.608e-01 1.717e-01 7.948e-02 -9.497e-03 /
- CHEB/ -1.903e-01 3.551e-02 6.528e-02 4.929e-03 /
-
-! Reaction index: Chemkin #365; RMG #11
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS36(+M)=N2-CS43(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.487e+00 1.830e+00 -3.158e-01 -4.671e-02 /
- CHEB/ 1.107e+01 1.011e+00 2.941e-02 -1.159e-02 /
- CHEB/ -9.121e-01 6.187e-01 6.184e-02 -1.138e-02 /
- CHEB/ -4.938e-01 2.206e-01 6.722e-02 2.549e-03 /
- CHEB/ -2.237e-01 2.175e-02 4.606e-02 1.470e-02 /
- CHEB/ -1.298e-01 -2.371e-03 2.195e-02 1.675e-02 /
-
-! Reaction index: Chemkin #366; RMG #12
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A3YXC14H9(+M)=N2-CS43(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.188e+01 1.303e+00 -2.743e-01 -9.550e-03 /
- CHEB/ 2.052e+01 8.865e-01 1.239e-02 -4.336e-02 /
- CHEB/ -4.665e-01 3.733e-01 2.594e-02 7.527e-03 /
- CHEB/ -3.197e-01 1.983e-01 -1.369e-02 1.636e-02 /
- CHEB/ -1.911e-01 1.224e-01 -2.916e-02 9.268e-03 /
- CHEB/ -1.372e-01 1.043e-01 -2.245e-02 -2.656e-03 /
-
-! Reaction index: Chemkin #367; RMG #13
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A3YXC14H9(+M)=N2-CS36(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.456e+01 1.169e-02 -3.561e-01 -4.701e-02 /
- CHEB/ 2.328e+01 1.293e+00 -4.896e-02 -6.792e-03 /
- CHEB/ -6.414e-01 8.380e-01 7.188e-03 -1.191e-02 /
- CHEB/ -5.433e-01 3.876e-01 3.313e-02 -3.127e-03 /
- CHEB/ -3.669e-01 1.431e-01 2.504e-02 7.362e-03 /
- CHEB/ -2.090e-01 8.015e-02 1.157e-02 8.815e-03 /
-
-! Reaction index: Chemkin #368; RMG #14
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS26(+M)=N2-CS25(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.171e+00 1.278e+00 -2.568e-01 -1.314e-02 /
- CHEB/ 1.817e+01 8.634e-01 3.013e-02 -4.827e-02 /
- CHEB/ -3.853e-01 3.318e-01 4.295e-02 4.624e-03 /
- CHEB/ -2.823e-01 1.813e-01 -5.482e-03 1.387e-02 /
- CHEB/ -1.691e-01 1.138e-01 -2.744e-02 9.487e-03 /
- CHEB/ -1.239e-01 1.012e-01 -2.478e-02 -1.671e-04 /
-
-! Reaction index: Chemkin #369; RMG #15
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS32(+M)=N1-CS23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.164e+01 -4.961e-01 -3.726e-01 3.558e-02 /
- CHEB/ 2.089e+01 1.495e+00 -7.701e-02 -7.997e-02 /
- CHEB/ -4.521e-01 5.609e-01 1.419e-01 -4.428e-02 /
- CHEB/ -2.798e-01 2.363e-01 1.238e-01 -6.264e-03 /
- CHEB/ -2.160e-01 1.109e-01 6.671e-02 1.498e-02 /
- CHEB/ -2.059e-01 2.745e-02 3.141e-02 2.124e-02 /
-
-! Reaction index: Chemkin #370; RMG #16
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS31(+M)=N1-CS23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.852e+00 8.696e-01 -2.432e-01 3.025e-02 /
- CHEB/ 1.197e+01 6.447e-01 1.990e-02 -5.727e-02 /
- CHEB/ -3.343e-01 2.410e-01 9.102e-02 -1.760e-02 /
- CHEB/ -3.024e-01 1.732e-01 5.116e-02 -8.280e-04 /
- CHEB/ -2.089e-01 8.655e-02 3.421e-02 5.452e-03 /
- CHEB/ -1.003e-01 -3.022e-03 2.404e-02 1.321e-02 /
-
-! Reaction index: Chemkin #371; RMG #17
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A2R5C2H+H(+M)=N1-CS23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.608e+00 -2.344e+00 -3.818e-01 2.720e-02 /
- CHEB/ 1.395e+01 1.582e+00 -4.329e-02 -8.711e-02 /
- CHEB/ 1.022e-01 4.846e-01 1.780e-01 -3.113e-02 /
- CHEB/ -1.180e-01 1.598e-01 1.306e-01 9.977e-03 /
- CHEB/ -5.048e-02 8.246e-02 5.459e-02 2.227e-02 /
- CHEB/ -6.274e-02 2.349e-02 1.773e-02 2.053e-02 /
-
-! Reaction index: Chemkin #372; RMG #18
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS32(+M)=N1-CS9+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.380e+01 -2.875e-01 -4.292e-01 3.216e-02 /
- CHEB/ 2.341e+01 1.406e+00 -1.123e-02 -9.109e-02 /
- CHEB/ -4.547e-01 4.736e-01 1.636e-01 -3.217e-02 /
- CHEB/ -2.711e-01 2.121e-01 1.200e-01 2.809e-03 /
- CHEB/ -2.232e-01 1.180e-01 5.687e-02 1.679e-02 /
- CHEB/ -2.123e-01 3.388e-02 2.574e-02 1.883e-02 /
-
-! Reaction index: Chemkin #373; RMG #19
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS31(+M)=N1-CS9+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.158e+00 9.964e-01 -2.713e-01 1.927e-02 /
- CHEB/ 1.471e+01 5.538e-01 6.147e-02 -5.375e-02 /
- CHEB/ -3.417e-01 2.112e-01 8.880e-02 -5.399e-03 /
- CHEB/ -3.218e-01 1.767e-01 5.078e-02 -1.609e-03 /
- CHEB/ -2.198e-01 8.846e-02 3.411e-02 4.331e-03 /
- CHEB/ -1.011e-01 -5.318e-03 2.036e-02 1.379e-02 /
-
-! Reaction index: Chemkin #374; RMG #20
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A2R5C2H+H(+M)=N1-CS9+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.440e+00 -2.161e+00 -4.286e-01 2.337e-02 /
- CHEB/ 1.623e+01 1.480e+00 2.140e-02 -9.581e-02 /
- CHEB/ 6.441e-02 4.139e-01 1.876e-01 -1.783e-02 /
- CHEB/ -1.074e-01 1.497e-01 1.198e-01 1.755e-02 /
- CHEB/ -5.372e-02 9.144e-02 4.607e-02 2.126e-02 /
- CHEB/ -6.523e-02 2.633e-02 1.576e-02 1.668e-02 /
-
-! Reaction index: Chemkin #375; RMG #21
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS17(+M)=N1-CS10+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.421e+00 4.562e-01 -4.828e-02 -9.997e-04 /
- CHEB/ 1.470e+01 8.041e-01 -6.952e-02 -4.606e-03 /
- CHEB/ -7.069e-01 5.398e-01 -9.470e-03 -8.558e-03 /
- CHEB/ -4.825e-01 2.536e-01 4.086e-02 -7.465e-03 /
- CHEB/ -2.733e-01 5.485e-02 5.486e-02 -5.789e-04 /
- CHEB/ -1.380e-01 -2.898e-02 3.835e-02 6.718e-03 /
-
-! Reaction index: Chemkin #376; RMG #22
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS17(+M)=N2-CS20+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.144e+00 4.279e-01 -4.330e-02 -1.345e-03 /
- CHEB/ 1.265e+01 7.661e-01 -6.516e-02 -4.453e-03 /
- CHEB/ -6.525e-01 5.415e-01 -1.563e-02 -7.324e-03 /
- CHEB/ -4.813e-01 2.843e-01 3.028e-02 -6.906e-03 /
- CHEB/ -2.891e-01 8.736e-02 4.925e-02 -1.889e-03 /
- CHEB/ -1.500e-01 -1.318e-02 4.093e-02 4.511e-03 /
-
-! Reaction index: Chemkin #377; RMG #23
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS32(+M)=N2-CS20+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.165e+01 -6.185e-01 -3.322e-01 4.053e-02 /
- CHEB/ 1.867e+01 1.605e+00 -1.303e-01 -7.447e-02 /
- CHEB/ -5.330e-01 5.626e-01 1.514e-01 -5.902e-02 /
- CHEB/ -3.064e-01 2.073e-01 1.213e-01 -2.471e-05 /
- CHEB/ -2.087e-01 1.261e-01 5.311e-02 1.647e-02 /
- CHEB/ -1.936e-01 4.373e-02 3.344e-02 1.383e-02 /
-
-! Reaction index: Chemkin #378; RMG #24
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS31(+M)=N2-CS20+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.546e+00 6.504e-01 -1.794e-01 2.935e-02 /
- CHEB/ 1.129e+01 7.312e-01 -6.819e-02 -3.680e-02 /
- CHEB/ -4.301e-01 3.018e-01 6.987e-02 -3.731e-02 /
- CHEB/ -3.012e-01 1.708e-01 5.602e-02 -8.284e-03 /
- CHEB/ -2.075e-01 9.891e-02 3.492e-02 4.251e-03 /
- CHEB/ -1.113e-01 1.951e-02 3.037e-02 8.987e-03 /
-
-! Reaction index: Chemkin #379; RMG #25
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS18(+M)=N1-CS11+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.581e+00 4.477e-01 -5.252e-02 -8.395e-04 /
- CHEB/ 1.468e+01 7.889e-01 -7.621e-02 -4.912e-03 /
- CHEB/ -6.684e-01 5.307e-01 -1.231e-02 -9.985e-03 /
- CHEB/ -4.481e-01 2.534e-01 4.121e-02 -9.286e-03 /
- CHEB/ -2.543e-01 6.277e-02 5.674e-02 -1.816e-03 /
- CHEB/ -1.317e-01 -1.767e-02 4.071e-02 6.334e-03 /
-
-! Reaction index: Chemkin #380; RMG #26
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS18(+M)=N2-CS23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.752e+00 4.180e-01 -4.669e-02 -1.331e-03 /
- CHEB/ 1.240e+01 7.495e-01 -7.105e-02 -4.776e-03 /
- CHEB/ -5.890e-01 5.331e-01 -1.929e-02 -8.377e-03 /
- CHEB/ -4.400e-01 2.855e-01 2.923e-02 -8.428e-03 /
- CHEB/ -2.670e-01 9.562e-02 5.037e-02 -3.278e-03 /
- CHEB/ -1.413e-01 -2.586e-03 4.334e-02 3.677e-03 /
-
-! Reaction index: Chemkin #381; RMG #27
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS33(+M)=N2-CS23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.277e+00 8.755e-01 -2.471e-01 3.010e-02 /
- CHEB/ 1.234e+01 6.294e-01 2.223e-02 -5.698e-02 /
- CHEB/ -3.280e-01 2.351e-01 8.963e-02 -1.652e-02 /
- CHEB/ -3.022e-01 1.753e-01 5.026e-02 -1.455e-03 /
- CHEB/ -2.121e-01 9.166e-02 3.421e-02 4.402e-03 /
- CHEB/ -1.038e-01 1.415e-03 2.464e-02 1.249e-02 /
-
-! Reaction index: Chemkin #382; RMG #28
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS34(+M)=N2-CS23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.170e+01 -4.949e-01 -3.755e-01 3.586e-02 /
- CHEB/ 2.126e+01 1.477e+00 -7.451e-02 -7.930e-02 /
- CHEB/ -4.234e-01 5.592e-01 1.389e-01 -4.308e-02 /
- CHEB/ -2.765e-01 2.413e-01 1.226e-01 -7.200e-03 /
- CHEB/ -2.174e-01 1.159e-01 6.751e-02 1.375e-02 /
- CHEB/ -2.088e-01 3.149e-02 3.248e-02 2.062e-02 /
-
-! Reaction index: Chemkin #383; RMG #29
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS19(+M)=N1-CS12+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.236e+00 4.237e-01 -6.161e-02 -5.972e-04 /
- CHEB/ 1.379e+01 7.474e-01 -9.143e-02 -5.759e-03 /
- CHEB/ -5.157e-01 5.072e-01 -2.123e-02 -1.331e-02 /
- CHEB/ -3.572e-01 2.536e-01 3.790e-02 -1.378e-02 /
- CHEB/ -2.080e-01 8.152e-02 5.728e-02 -5.619e-03 /
- CHEB/ -1.133e-01 6.671e-03 4.426e-02 3.905e-03 /
-
-! Reaction index: Chemkin #384; RMG #30
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS19(+M)=N1-CS26+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.900e-01 3.932e-01 -5.485e-02 -1.329e-03 /
- CHEB/ 1.134e+01 7.071e-01 -8.559e-02 -5.647e-03 /
- CHEB/ -4.688e-01 5.094e-01 -2.947e-02 -1.109e-02 /
- CHEB/ -3.569e-01 2.842e-01 2.414e-02 -1.248e-02 /
- CHEB/ -2.201e-01 1.117e-01 4.988e-02 -7.403e-03 /
- CHEB/ -1.205e-01 1.991e-02 4.632e-02 4.084e-04 /
-
-! Reaction index: Chemkin #385; RMG #31
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS13(+M)=A2C2HA-+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.340e+00 1.670e+00 -1.080e-01 -5.904e-02 /
- CHEB/ 1.562e+01 -1.002e-01 8.179e-02 1.390e-02 /
- CHEB/ -2.814e-01 3.972e-02 6.833e-02 2.632e-02 /
- CHEB/ -1.528e-01 4.638e-02 -1.515e-02 1.990e-02 /
- CHEB/ -1.088e-01 7.376e-02 -5.214e-02 1.172e-02 /
- CHEB/ -1.324e-01 1.086e-01 -4.028e-02 2.134e-03 /
-
-! Reaction index: Chemkin #386; RMG #32
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A3XXC14H9(+M)=A2C2HA-+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.457e+01 -6.334e-02 -1.766e-01 -5.733e-02 /
- CHEB/ 3.476e+01 3.840e-01 -3.581e-02 1.245e-02 /
- CHEB/ -1.253e-01 4.006e-01 1.305e-04 1.469e-02 /
- CHEB/ -2.809e-01 2.611e-01 -2.970e-02 1.219e-03 /
- CHEB/ -2.554e-01 1.680e-01 -3.178e-02 -5.235e-03 /
- CHEB/ -1.738e-01 1.313e-01 -1.056e-02 -6.039e-03 /
-
-! Reaction index: Chemkin #387; RMG #33
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS13(+M)=N2-CS24+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.952e+00 1.661e+00 -1.153e-01 -5.985e-02 /
- CHEB/ 1.379e+01 -8.656e-02 8.577e-02 1.537e-02 /
- CHEB/ -1.823e-01 4.028e-02 7.160e-02 2.487e-02 /
- CHEB/ -1.134e-01 3.805e-02 -1.151e-02 1.856e-02 /
- CHEB/ -9.044e-02 6.675e-02 -5.014e-02 1.159e-02 /
- CHEB/ -1.254e-01 1.084e-01 -4.205e-02 3.544e-03 /
-
-! Reaction index: Chemkin #388; RMG #34
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A3XXC14H9(+M)=N2-CS24+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.321e+01 -7.867e-02 -1.812e-01 -5.863e-02 /
- CHEB/ 3.297e+01 3.874e-01 -2.876e-02 1.361e-02 /
- CHEB/ -1.927e-02 3.992e-01 2.272e-03 1.432e-02 /
- CHEB/ -2.451e-01 2.579e-01 -2.986e-02 1.558e-03 /
- CHEB/ -2.418e-01 1.671e-01 -3.271e-02 -4.624e-03 /
- CHEB/ -1.690e-01 1.331e-01 -1.183e-02 -5.700e-03 /
-
-! Reaction index: Chemkin #389; RMG #35
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS43(+M)=N2-CS24+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.207e+00 1.593e+00 -1.802e-01 -6.276e-02 /
- CHEB/ 1.237e+01 4.018e-02 8.474e-02 2.109e-02 /
- CHEB/ -2.569e-01 1.232e-01 7.530e-02 1.916e-02 /
- CHEB/ -1.658e-01 6.048e-02 9.353e-03 1.586e-02 /
- CHEB/ -8.978e-02 3.138e-02 -2.434e-02 8.972e-03 /
- CHEB/ -9.334e-02 5.320e-02 -1.739e-02 -1.269e-03 /
-
-! Reaction index: Chemkin #390; RMG #36
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS36(+M)=N2-CS24+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.101e+01 3.457e-01 -3.352e-01 -4.845e-02 /
- CHEB/ 2.065e+01 9.388e-01 2.279e-02 -2.035e-02 /
- CHEB/ -1.617e-01 3.785e-01 1.699e-01 -9.154e-03 /
- CHEB/ -2.476e-01 7.481e-02 8.667e-02 2.531e-02 /
- CHEB/ -2.572e-01 4.239e-02 -3.944e-03 2.722e-02 /
- CHEB/ -1.926e-01 7.253e-02 -1.855e-02 1.024e-02 /
-
-! Reaction index: Chemkin #391; RMG #37
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A3YXC14H9(+M)=N2-CS24+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.207e+01 -1.404e-01 -2.435e-01 -6.223e-02 /
- CHEB/ 3.228e+01 5.255e-01 -2.726e-02 1.881e-02 /
- CHEB/ -1.640e-01 4.960e-01 4.282e-03 9.593e-03 /
- CHEB/ -3.007e-01 2.980e-01 -1.450e-02 6.782e-04 /
- CHEB/ -2.613e-01 1.505e-01 -1.415e-02 -5.702e-03 /
- CHEB/ -1.651e-01 9.395e-02 6.295e-03 -9.994e-03 /
-
-! Reaction index: Chemkin #392; RMG #38
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS28(+M)=N1-CS8+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.857e+00 9.294e-01 -2.408e-01 3.102e-02 /
- CHEB/ 1.404e+01 6.645e-01 5.278e-02 -5.246e-02 /
- CHEB/ -5.626e-01 2.515e-01 1.056e-01 -8.765e-03 /
- CHEB/ -4.566e-01 1.741e-01 5.585e-02 3.029e-03 /
- CHEB/ -3.046e-01 7.987e-02 2.927e-02 6.070e-03 /
- CHEB/ -1.448e-01 -2.134e-02 1.442e-02 1.281e-02 /
-
-! Reaction index: Chemkin #393; RMG #39
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS29(+M)=N1-CS8+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.604e+01 -8.365e-02 -4.690e-01 4.608e-02 /
- CHEB/ 2.489e+01 1.410e+00 9.451e-02 -1.196e-01 /
- CHEB/ -6.105e-01 4.077e-01 1.873e-01 -7.382e-03 /
- CHEB/ -3.573e-01 1.527e-01 9.967e-02 2.495e-02 /
- CHEB/ -2.901e-01 1.163e-01 3.745e-02 1.352e-02 /
- CHEB/ -2.539e-01 3.235e-02 2.351e-02 9.716e-03 /
-
-! Reaction index: Chemkin #394; RMG #40
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A2R5C2H+H(+M)=N1-CS8+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.074e+00 -1.979e+00 -4.626e-01 3.815e-02 /
- CHEB/ 1.556e+01 1.464e+00 1.265e-01 -1.199e-01 /
- CHEB/ -1.462e-01 3.604e-01 1.981e-01 6.187e-03 /
- CHEB/ -2.456e-01 1.029e-01 9.104e-02 3.316e-02 /
- CHEB/ -1.110e-01 8.788e-02 2.624e-02 1.346e-02 /
- CHEB/ -8.335e-02 1.573e-02 1.399e-02 7.662e-03 /
-
-! Reaction index: Chemkin #395; RMG #41
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS28(+M)=N1-CS22+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.557e+00 8.481e-01 -2.163e-01 3.434e-02 /
- CHEB/ 1.252e+01 7.292e-01 2.083e-02 -4.979e-02 /
- CHEB/ -4.406e-01 2.729e-01 1.074e-01 -1.708e-02 /
- CHEB/ -4.071e-01 1.703e-01 5.878e-02 3.575e-03 /
- CHEB/ -2.864e-01 7.817e-02 2.976e-02 7.653e-03 /
- CHEB/ -1.424e-01 -1.931e-02 1.644e-02 1.264e-02 /
-
-! Reaction index: Chemkin #396; RMG #42
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS29(+M)=N1-CS22+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.383e+01 -2.358e-01 -4.243e-01 5.069e-02 /
- CHEB/ 2.349e+01 1.529e+00 3.219e-02 -1.129e-01 /
- CHEB/ -4.968e-01 4.485e-01 1.932e-01 -2.158e-02 /
- CHEB/ -3.244e-01 1.508e-01 1.102e-01 2.358e-02 /
- CHEB/ -2.737e-01 1.095e-01 3.834e-02 1.751e-02 /
- CHEB/ -2.496e-01 3.274e-02 2.284e-02 1.052e-02 /
-
-! Reaction index: Chemkin #397; RMG #43
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A2R5C2H+H(+M)=N1-CS22+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.020e+00 -2.115e+00 -4.241e-01 4.317e-02 /
- CHEB/ 1.429e+01 1.585e+00 6.854e-02 -1.161e-01 /
- CHEB/ -1.266e-02 3.890e-01 2.091e-01 -6.756e-03 /
- CHEB/ -2.147e-01 9.604e-02 1.012e-01 3.367e-02 /
- CHEB/ -9.748e-02 8.214e-02 2.551e-02 1.743e-02 /
- CHEB/ -8.011e-02 1.701e-02 1.267e-02 7.960e-03 /
-
-! Reaction index: Chemkin #398; RMG #44
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS14(+M)=N1-CS7+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.517e+00 4.664e-01 -5.221e-02 -6.520e-04 /
- CHEB/ 1.470e+01 8.155e-01 -7.356e-02 -4.730e-03 /
- CHEB/ -6.951e-01 5.339e-01 -6.635e-03 -9.781e-03 /
- CHEB/ -4.652e-01 2.388e-01 4.626e-02 -8.296e-03 /
- CHEB/ -2.603e-01 4.466e-02 5.741e-02 -5.454e-05 /
- CHEB/ -1.335e-01 -2.933e-02 3.721e-02 7.812e-03 /
-
-! Reaction index: Chemkin #399; RMG #45
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N1-CS14(+M)=N2-CS19+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.597e+00 4.318e-01 -4.583e-02 -1.175e-03 /
- CHEB/ 1.228e+01 7.704e-01 -6.841e-02 -4.477e-03 /
- CHEB/ -6.418e-01 5.386e-01 -1.521e-02 -7.949e-03 /
- CHEB/ -4.684e-01 2.772e-01 3.298e-02 -7.590e-03 /
- CHEB/ -2.795e-01 8.217e-02 5.153e-02 -2.052e-03 /
- CHEB/ -1.460e-01 -1.340e-02 4.145e-02 4.832e-03 /
-
-! Reaction index: Chemkin #400; RMG #46
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS28(+M)=N2-CS19+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.847e+00 7.501e-01 -2.012e-01 3.402e-02 /
- CHEB/ 1.283e+01 7.321e-01 -2.347e-02 -4.512e-02 /
- CHEB/ -2.871e-01 2.843e-01 9.374e-02 -2.808e-02 /
- CHEB/ -3.065e-01 1.763e-01 5.943e-02 -1.178e-03 /
- CHEB/ -2.371e-01 9.745e-02 3.507e-02 6.773e-03 /
- CHEB/ -1.306e-01 6.879e-03 2.722e-02 1.190e-02 /
-
-! Reaction index: Chemkin #401; RMG #47
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS29(+M)=N2-CS19+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.149e+01 -4.640e-01 -3.691e-01 4.684e-02 /
- CHEB/ 2.048e+01 1.601e+00 -6.902e-02 -9.001e-02 /
- CHEB/ -4.586e-01 5.075e-01 1.841e-01 -4.637e-02 /
- CHEB/ -3.026e-01 1.944e-01 1.205e-01 1.168e-02 /
- CHEB/ -2.393e-01 1.264e-01 4.905e-02 1.851e-02 /
- CHEB/ -2.214e-01 3.921e-02 3.004e-02 1.406e-02 /
-
-! Reaction index: Chemkin #402; RMG #48
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS32(+M)=A2R5-2C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.948e+00 4.456e-01 -6.617e-02 -1.778e-03 /
- CHEB/ 8.773e+00 7.764e-01 -9.584e-02 -8.527e-03 /
- CHEB/ -4.792e-01 5.067e-01 -1.770e-02 -1.590e-02 /
- CHEB/ -3.170e-01 2.335e-01 4.315e-02 -1.412e-02 /
- CHEB/ -1.692e-01 5.861e-02 5.819e-02 -3.181e-03 /
- CHEB/ -8.089e-02 -1.228e-02 4.191e-02 7.092e-03 /
-
-! Reaction index: Chemkin #403; RMG #49
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS31(+M)=A2R5-2C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.792e+00 -9.504e-01 -1.949e-01 4.922e-03 /
- CHEB/ 7.157e+00 1.652e+00 -2.205e-01 -2.418e-02 /
- CHEB/ -4.189e-01 8.240e-01 3.973e-02 -5.122e-02 /
- CHEB/ -4.531e-01 2.765e-01 1.289e-01 -2.515e-02 /
- CHEB/ -1.717e-01 7.872e-02 8.906e-02 8.442e-03 /
- CHEB/ -6.495e-02 1.460e-02 4.490e-02 1.820e-02 /
-
-! Reaction index: Chemkin #404; RMG #50
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS28(+M)=A2R5-2C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.867e+00 -9.443e-01 -1.921e-01 6.438e-03 /
- CHEB/ 6.936e+00 1.663e+00 -2.142e-01 -2.196e-02 /
- CHEB/ -4.781e-01 8.341e-01 4.579e-02 -4.988e-02 /
- CHEB/ -5.124e-01 2.848e-01 1.333e-01 -2.410e-02 /
- CHEB/ -2.190e-01 8.286e-02 9.198e-02 9.380e-03 /
- CHEB/ -9.406e-02 1.584e-02 4.613e-02 1.906e-02 /
-
-! Reaction index: Chemkin #405; RMG #51
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS29(+M)=A2R5-2C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.750e+00 4.388e-01 -6.571e-02 -1.923e-03 /
- CHEB/ 8.982e+00 7.676e-01 -9.631e-02 -8.580e-03 /
- CHEB/ -4.732e-01 5.071e-01 -2.027e-02 -1.578e-02 /
- CHEB/ -3.161e-01 2.392e-01 4.077e-02 -1.443e-02 /
- CHEB/ -1.701e-01 6.388e-02 5.797e-02 -4.051e-03 /
- CHEB/ -8.167e-02 -9.567e-03 4.333e-02 6.254e-03 /
-
-! Reaction index: Chemkin #406; RMG #52
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS32(+M)=N2-CS6+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.194e+01 -3.159e-01 -4.296e-01 5.055e-02 /
- CHEB/ 2.178e+01 1.482e+00 -9.095e-03 -1.125e-01 /
- CHEB/ -4.291e-01 4.291e-01 1.827e-01 -3.244e-02 /
- CHEB/ -2.651e-01 1.871e-01 1.031e-01 1.546e-02 /
- CHEB/ -2.117e-01 1.394e-01 4.433e-02 1.298e-02 /
- CHEB/ -1.971e-01 4.572e-02 3.207e-02 1.106e-02 /
-
-! Reaction index: Chemkin #407; RMG #53
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS31(+M)=N2-CS6+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.055e+00 8.060e-01 -2.326e-01 3.344e-02 /
- CHEB/ 1.469e+01 6.585e-01 -5.683e-03 -5.472e-02 /
- CHEB/ -3.278e-01 2.430e-01 8.759e-02 -2.333e-02 /
- CHEB/ -2.880e-01 1.717e-01 5.191e-02 -2.589e-03 /
- CHEB/ -2.126e-01 1.049e-01 3.328e-02 3.203e-03 /
- CHEB/ -1.104e-01 1.568e-02 2.762e-02 1.031e-02 /
-
-! Reaction index: Chemkin #408; RMG #54
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS28(+M)=N2-CS5+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.546e+00 8.201e-01 -2.262e-01 3.476e-02 /
- CHEB/ 1.429e+01 6.831e-01 6.308e-03 -5.202e-02 /
- CHEB/ -3.632e-01 2.609e-01 9.623e-02 -2.093e-02 /
- CHEB/ -3.415e-01 1.797e-01 5.607e-02 -3.524e-04 /
- CHEB/ -2.521e-01 1.000e-01 3.434e-02 5.399e-03 /
- CHEB/ -1.334e-01 4.919e-03 2.579e-02 1.218e-02 /
-
-! Reaction index: Chemkin #409; RMG #55
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS29(+M)=N2-CS5+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.209e+01 -3.311e-01 -4.159e-01 5.094e-02 /
- CHEB/ 2.181e+01 1.519e+00 -1.213e-02 -1.068e-01 /
- CHEB/ -5.226e-01 4.523e-01 1.904e-01 -3.346e-02 /
- CHEB/ -3.226e-01 1.936e-01 1.098e-01 1.637e-02 /
- CHEB/ -2.537e-01 1.349e-01 4.600e-02 1.544e-02 /
- CHEB/ -2.264e-01 4.027e-02 3.035e-02 1.252e-02 /
-
-! Reaction index: Chemkin #410; RMG #56
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS14(+M)=N2-CS7+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.424e+00 4.353e-01 -4.756e-02 -1.171e-03 /
- CHEB/ 1.471e+01 7.744e-01 -7.060e-02 -4.705e-03 /
- CHEB/ -6.798e-01 5.366e-01 -1.490e-02 -8.522e-03 /
- CHEB/ -4.708e-01 2.715e-01 3.471e-02 -8.087e-03 /
- CHEB/ -2.738e-01 7.720e-02 5.279e-02 -2.094e-03 /
- CHEB/ -1.411e-01 -1.484e-02 4.139e-02 5.148e-03 /
-
-! Reaction index: Chemkin #411; RMG #57
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS14(+M)=N2-CS21+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.411e+00 4.088e-01 -4.271e-02 -1.528e-03 /
- CHEB/ 1.253e+01 7.378e-01 -6.594e-02 -4.672e-03 /
- CHEB/ -6.048e-01 5.357e-01 -2.008e-02 -7.429e-03 /
- CHEB/ -4.609e-01 2.983e-01 2.456e-02 -7.377e-03 /
- CHEB/ -2.855e-01 1.082e-01 4.627e-02 -3.010e-03 /
- CHEB/ -1.522e-01 2.452e-03 4.246e-02 3.091e-03 /
-
-! Reaction index: Chemkin #412; RMG #58
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS15(+M)=N2-CS8+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.446e+00 4.296e-01 -4.672e-02 -1.060e-03 /
- CHEB/ 1.475e+01 7.666e-01 -6.982e-02 -4.455e-03 /
- CHEB/ -6.710e-01 5.368e-01 -1.582e-02 -8.304e-03 /
- CHEB/ -4.751e-01 2.780e-01 3.300e-02 -8.087e-03 /
- CHEB/ -2.817e-01 8.467e-02 5.190e-02 -2.370e-03 /
- CHEB/ -1.475e-01 -1.070e-02 4.206e-02 4.783e-03 /
-
-! Reaction index: Chemkin #413; RMG #59
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS15(+M)=N2-CS22+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.373e+00 3.967e-01 -4.094e-02 -1.509e-03 /
- CHEB/ 1.215e+01 7.202e-01 -6.414e-02 -4.489e-03 /
- CHEB/ -5.990e-01 5.331e-01 -2.185e-02 -7.067e-03 /
- CHEB/ -4.669e-01 3.090e-01 2.066e-02 -7.200e-03 /
- CHEB/ -2.973e-01 1.233e-01 4.338e-02 -3.374e-03 /
- CHEB/ -1.629e-01 1.330e-02 4.252e-02 2.252e-03 /
-
-! Reaction index: Chemkin #414; RMG #60
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS33(+M)=N2-CS9+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.148e+00 9.849e-01 -2.711e-01 2.044e-02 /
- CHEB/ 1.472e+01 5.516e-01 5.787e-02 -5.376e-02 /
- CHEB/ -3.337e-01 2.099e-01 8.769e-02 -6.025e-03 /
- CHEB/ -3.189e-01 1.785e-01 5.018e-02 -2.185e-03 /
- CHEB/ -2.217e-01 9.335e-02 3.441e-02 3.451e-03 /
- CHEB/ -1.046e-01 -7.211e-04 2.159e-02 1.312e-02 /
-
-! Reaction index: Chemkin #415; RMG #61
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS34(+M)=N2-CS9+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.344e+01 -3.137e-01 -4.247e-01 3.307e-02 /
- CHEB/ 2.345e+01 1.401e+00 -1.800e-02 -8.892e-02 /
- CHEB/ -4.259e-01 4.842e-01 1.583e-01 -3.310e-02 /
- CHEB/ -2.685e-01 2.191e-01 1.204e-01 5.453e-04 /
- CHEB/ -2.234e-01 1.215e-01 5.904e-02 1.571e-02 /
- CHEB/ -2.146e-01 3.733e-02 2.723e-02 1.881e-02 /
-
-! Reaction index: Chemkin #416; RMG #62
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS33(+M)=A2R5-1C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.896e+00 -9.375e-01 -2.089e-01 8.212e-03 /
- CHEB/ 6.930e+00 1.623e+00 -2.155e-01 -2.815e-02 /
- CHEB/ -3.259e-01 7.976e-01 4.948e-02 -5.310e-02 /
- CHEB/ -5.032e-01 3.021e-01 1.212e-01 -2.296e-02 /
- CHEB/ -2.171e-01 9.932e-02 8.923e-02 6.450e-03 /
- CHEB/ -5.514e-02 9.516e-03 5.308e-02 1.662e-02 /
-
-! Reaction index: Chemkin #417; RMG #63
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS34(+M)=A2R5-1C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.653e-01 3.910e-01 -6.211e-02 -1.227e-03 /
- CHEB/ 1.021e+01 6.990e-01 -9.677e-02 -6.407e-03 /
- CHEB/ -4.375e-01 4.952e-01 -3.383e-02 -1.356e-02 /
- CHEB/ -3.165e-01 2.699e-01 2.439e-02 -1.550e-02 /
- CHEB/ -1.878e-01 1.043e-01 5.074e-02 -9.601e-03 /
- CHEB/ -1.004e-01 2.059e-02 4.625e-02 -8.117e-04 /
-
-! Reaction index: Chemkin #418; RMG #64
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS43(+M)=A2R5-1C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 3.429e+00 9.279e-03 -3.128e-01 -5.434e-02 /
- CHEB/ 6.211e+00 1.082e+00 2.519e-02 -4.862e-03 /
- CHEB/ -2.744e-01 5.474e-01 9.569e-02 -1.056e-02 /
- CHEB/ -3.443e-01 1.340e-01 9.438e-02 3.817e-03 /
- CHEB/ -6.735e-02 -5.863e-03 3.516e-02 2.177e-02 /
- CHEB/ -3.092e-02 2.639e-02 -7.972e-03 2.219e-02 /
-
-! Reaction index: Chemkin #419; RMG #65
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS36(+M)=A2R5-1C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.549e+00 4.356e-01 -6.367e-02 -1.967e-03 /
- CHEB/ 9.170e+00 7.643e-01 -9.374e-02 -8.327e-03 /
- CHEB/ -4.840e-01 5.093e-01 -2.039e-02 -1.504e-02 /
- CHEB/ -3.262e-01 2.434e-01 3.960e-02 -1.372e-02 /
- CHEB/ -1.770e-01 6.571e-02 5.757e-02 -3.694e-03 /
- CHEB/ -8.487e-02 -1.075e-02 4.373e-02 6.514e-03 /
-
-!!! Reaction index: Chemkin #420; RMG #66
-!!! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-!!A3YXC14H9(+M)=A2R5-1C2H+H(+M) 1.000e+00 0.000 0.000
-!! TCHEB/ 298.000 3200.000 /
-!! PCHEB/ 0.010 98.692 /
-!! CHEB/ 6 4/
-!! CHEB/ -1.665e+01 -1.759e+00 -3.645e-01 -5.436e-02 /
-!! CHEB/ 2.650e+01 1.457e+00 -7.208e-02 -2.579e-03 /
-!! CHEB/ -1.397e-01 8.386e-01 3.230e-02 -1.399e-02 /
-!! CHEB/ -4.600e-01 3.390e-01 5.939e-02 -2.963e-03 /
-!! CHEB/ -2.345e-01 1.256e-01 2.219e-02 1.235e-02 /
-!! CHEB/ -1.126e-01 9.651e-02 -2.232e-03 1.065e-02 /
-
-! Reaction index: Chemkin #421; RMG #67
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS43(+M)=A2C2HB-+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.068e+00 1.620e+00 -1.664e-01 -6.261e-02 /
- CHEB/ 1.493e+01 1.717e-02 7.672e-02 2.084e-02 /
- CHEB/ -2.527e-01 1.224e-01 7.098e-02 2.203e-02 /
- CHEB/ -1.759e-01 7.286e-02 4.655e-03 1.687e-02 /
- CHEB/ -9.897e-02 4.147e-02 -2.622e-02 7.877e-03 /
- CHEB/ -9.706e-02 5.247e-02 -1.327e-02 -3.687e-03 /
-
-! Reaction index: Chemkin #422; RMG #68
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS36(+M)=A2C2HB-+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.377e+01 4.837e-01 -3.577e-01 -4.389e-02 /
- CHEB/ 2.305e+01 8.744e-01 6.224e-02 -3.800e-02 /
- CHEB/ -1.423e-01 3.142e-01 1.772e-01 5.953e-03 /
- CHEB/ -2.370e-01 7.257e-02 6.759e-02 3.590e-02 /
- CHEB/ -2.665e-01 6.108e-02 -1.288e-02 2.296e-02 /
- CHEB/ -2.013e-01 7.904e-02 -1.370e-02 2.899e-03 /
-
-! Reaction index: Chemkin #423; RMG #69
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-A3YXC14H9(+M)=A2C2HB-+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.488e+01 -9.264e-02 -2.346e-01 -6.177e-02 /
- CHEB/ 3.476e+01 5.370e-01 -4.044e-02 1.804e-02 /
- CHEB/ -1.867e-01 5.098e-01 3.113e-03 9.908e-03 /
- CHEB/ -3.132e-01 3.059e-01 -1.023e-02 -1.509e-03 /
- CHEB/ -2.653e-01 1.486e-01 -7.819e-03 -8.252e-03 /
- CHEB/ -1.648e-01 8.557e-02 1.273e-02 -1.088e-02 /
-
-! Reaction index: Chemkin #424; RMG #70
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS25(+M)=N2-CS4+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.290e+00 1.563e+00 -1.303e-01 -6.463e-02 /
- CHEB/ 1.559e+01 -1.477e-01 9.184e-02 1.679e-02 /
- CHEB/ -2.191e-01 6.652e-02 5.714e-02 2.889e-02 /
- CHEB/ -1.982e-01 1.285e-01 -3.154e-02 2.570e-02 /
- CHEB/ -1.355e-01 1.311e-01 -6.822e-02 1.022e-02 /
- CHEB/ -1.279e-01 1.216e-01 -3.650e-02 -1.056e-02 /
-
-! Reaction index: Chemkin #425; RMG #71
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS26(+M)=N2-CS4+C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.232e+01 -8.900e-02 -2.058e-01 -6.365e-02 /
- CHEB/ 3.277e+01 4.635e-01 -2.815e-02 1.169e-02 /
- CHEB/ -1.640e-01 4.773e-01 1.125e-02 1.033e-02 /
- CHEB/ -3.041e-01 3.259e-01 -9.167e-03 1.367e-03 /
- CHEB/ -2.848e-01 1.862e-01 -2.014e-02 -4.611e-03 /
- CHEB/ -1.996e-01 1.249e-01 -4.356e-03 -6.720e-03 /
-
-! Reaction index: Chemkin #426; RMG #72
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS25(+M)=N2-CS18+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.676e+00 1.546e+00 -1.436e-01 -6.532e-02 /
- CHEB/ 1.348e+01 -1.234e-01 9.876e-02 1.797e-02 /
- CHEB/ -1.474e-01 6.102e-02 6.383e-02 2.639e-02 /
- CHEB/ -1.567e-01 1.063e-01 -2.368e-02 2.446e-02 /
- CHEB/ -1.125e-01 1.143e-01 -6.524e-02 1.146e-02 /
- CHEB/ -1.210e-01 1.235e-01 -4.270e-02 -7.731e-03 /
-
-! Reaction index: Chemkin #427; RMG #73
-! Library reaction: Naphthyl_HACA/C14H9_Liu_Pdep
-N2-CS26(+M)=N2-CS18+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.075e+01 -1.229e-01 -2.143e-01 -6.470e-02 /
- CHEB/ 3.073e+01 4.626e-01 -1.671e-02 1.306e-02 /
- CHEB/ -7.648e-02 4.686e-01 1.354e-02 9.531e-03 /
- CHEB/ -2.691e-01 3.174e-01 -1.044e-02 1.938e-03 /
- CHEB/ -2.706e-01 1.831e-01 -2.282e-02 -3.228e-03 /
- CHEB/ -1.941e-01 1.276e-01 -7.830e-03 -5.883e-03 /
-
-! Reaction index: Chemkin #428; RMG #1
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS48(+M)=N1-CS42(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.671e+00 7.213e-01 -1.221e-01 2.181e-03 /
- CHEB/ 1.066e+01 1.264e+00 -1.810e-01 -8.642e-03 /
- CHEB/ -9.268e-01 8.875e-01 -6.963e-02 -2.141e-02 /
- CHEB/ -6.707e-01 5.126e-01 1.720e-02 -2.317e-02 /
- CHEB/ -4.150e-01 2.419e-01 5.738e-02 -1.705e-02 /
- CHEB/ -2.355e-01 8.637e-02 6.079e-02 -8.286e-03 /
-
-! Reaction index: Chemkin #429; RMG #2
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS49(+M)=N1-CS42(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.595e+00 9.199e-01 -1.513e-01 -3.099e-03 /
- CHEB/ 2.253e+00 1.551e+00 -2.061e-01 -2.142e-02 /
- CHEB/ -7.352e-01 9.250e-01 -2.404e-02 -3.791e-02 /
- CHEB/ -5.935e-01 3.732e-01 8.528e-02 -2.647e-02 /
- CHEB/ -2.707e-01 7.775e-02 9.136e-02 -2.159e-03 /
- CHEB/ -1.268e-01 -1.826e-02 5.443e-02 1.068e-02 /
-
-! Reaction index: Chemkin #430; RMG #3
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS50(+M)=N1-CS42(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.036e+00 -7.160e-01 -2.292e-01 4.557e-03 /
- CHEB/ 1.642e+01 2.086e+00 -2.789e-01 -3.051e-02 /
- CHEB/ -7.996e-01 1.212e+00 -2.665e-02 -5.089e-02 /
- CHEB/ -7.343e-01 5.474e-01 8.079e-02 -2.544e-02 /
- CHEB/ -4.359e-01 2.079e-01 7.603e-02 8.416e-04 /
- CHEB/ -2.381e-01 6.712e-02 4.681e-02 7.214e-03 /
-
-! Reaction index: Chemkin #431; RMG #4
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5X+C2H2(+M)=N1-CS42(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.077e+01 5.917e-01 -1.123e-01 1.003e-02 /
- CHEB/ 6.679e-01 7.869e-01 -6.524e-02 -1.274e-02 /
- CHEB/ -3.545e-01 4.322e-01 2.346e-02 -1.980e-02 /
- CHEB/ -2.786e-01 1.688e-01 6.268e-02 -1.388e-02 /
- CHEB/ -1.748e-01 4.478e-02 5.012e-02 9.424e-04 /
- CHEB/ -9.557e-02 -9.106e-03 2.886e-02 1.014e-02 /
-
-! Reaction index: Chemkin #432; RMG #5
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5-2+C2H2(+M)=A2R5C2H2(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.077e+01 4.311e-01 -5.301e-02 -9.282e-04 /
- CHEB/ 8.321e-01 7.653e-01 -7.864e-02 -5.056e-03 /
- CHEB/ -4.283e-01 5.283e-01 -1.706e-02 -1.029e-02 /
- CHEB/ -3.636e-01 2.686e-01 3.674e-02 -1.010e-02 /
- CHEB/ -2.253e-01 8.206e-02 5.598e-02 -3.011e-03 /
- CHEB/ -1.218e-01 -5.940e-03 4.470e-02 5.297e-03 /
-
-! Reaction index: Chemkin #433; RMG #6
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5-1+C2H2(+M)=N1-CS44(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.084e+01 4.430e-01 -5.293e-02 -8.507e-04 /
- CHEB/ 7.400e-01 7.828e-01 -7.717e-02 -5.071e-03 /
- CHEB/ -4.499e-01 5.322e-01 -1.355e-02 -1.038e-02 /
- CHEB/ -3.755e-01 2.613e-01 4.007e-02 -9.621e-03 /
- CHEB/ -2.281e-01 7.101e-02 5.679e-02 -1.766e-03 /
- CHEB/ -1.203e-01 -1.546e-02 4.308e-02 6.704e-03 /
-
-! Reaction index: Chemkin #434; RMG #7
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS41+C2H2(+M)=N1-CS45(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.144e+01 4.508e-01 -6.052e-02 3.234e-05 /
- CHEB/ 4.155e-01 7.874e-01 -8.601e-02 -4.974e-03 /
- CHEB/ -4.149e-01 5.173e-01 -1.086e-02 -1.281e-02 /
- CHEB/ -3.416e-01 2.412e-01 4.745e-02 -1.202e-02 /
- CHEB/ -2.089e-01 6.367e-02 6.032e-02 -2.084e-03 /
- CHEB/ -1.172e-01 -7.178e-03 4.165e-02 7.571e-03 /
-
-! Reaction index: Chemkin #435; RMG #8
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS49(+M)=N1-CS48(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 2.019e+00 -6.413e-01 -2.442e-01 5.644e-03 /
- CHEB/ 6.417e+00 2.178e+00 -2.827e-01 -3.620e-02 /
- CHEB/ -8.136e-01 1.244e+00 -1.412e-02 -5.574e-02 /
- CHEB/ -7.522e-01 5.504e-01 9.472e-02 -2.730e-02 /
- CHEB/ -4.201e-01 2.006e-01 8.879e-02 -7.446e-04 /
- CHEB/ -2.495e-01 5.747e-02 5.780e-02 5.695e-03 /
-
-! Reaction index: Chemkin #436; RMG #9
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS50(+M)=N1-CS48(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.155e+01 -2.286e+00 -3.153e-01 1.236e-02 /
- CHEB/ 1.939e+01 2.667e+00 -3.344e-01 -4.614e-02 /
- CHEB/ -6.772e-01 1.501e+00 -1.722e-02 -5.918e-02 /
- CHEB/ -8.974e-01 6.954e-01 8.841e-02 -2.169e-02 /
- CHEB/ -5.437e-01 2.885e-01 7.957e-02 2.408e-03 /
- CHEB/ -3.300e-01 1.078e-01 5.097e-02 6.297e-03 /
-
-! Reaction index: Chemkin #437; RMG #10
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5X+C2H2(+M)=N1-CS48(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.530e+00 -9.143e-01 -2.042e-01 1.300e-02 /
- CHEB/ 2.005e+00 1.570e+00 -1.747e-01 -2.103e-02 /
- CHEB/ -2.077e-01 8.451e-01 3.045e-02 -4.314e-02 /
- CHEB/ -4.245e-01 3.174e-01 1.199e-01 -2.992e-02 /
- CHEB/ -2.811e-01 9.468e-02 9.243e-02 3.999e-04 /
- CHEB/ -1.933e-01 1.775e-02 4.705e-02 1.538e-02 /
-
-! Reaction index: Chemkin #438; RMG #11
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS50(+M)=N1-CS49(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.195e+00 7.273e-01 -1.202e-01 -1.318e-03 /
- CHEB/ 1.469e+01 1.252e+00 -1.702e-01 -1.662e-02 /
- CHEB/ -8.346e-01 8.479e-01 -5.766e-02 -2.559e-02 /
- CHEB/ -5.773e-01 4.845e-01 1.113e-02 -1.887e-02 /
- CHEB/ -3.466e-01 2.433e-01 3.549e-02 -1.089e-02 /
- CHEB/ -1.919e-01 1.038e-01 3.951e-02 -7.798e-03 /
-
-! Reaction index: Chemkin #439; RMG #12
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5X+C2H2(+M)=N1-CS49(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.625e+00 -5.124e-01 -3.301e-01 3.103e-02 /
- CHEB/ 1.421e+00 1.577e+00 -5.420e-02 -8.207e-02 /
- CHEB/ -2.023e-01 6.629e-01 1.146e-01 -3.774e-02 /
- CHEB/ -3.061e-01 1.914e-01 1.139e-01 1.887e-03 /
- CHEB/ -1.768e-01 2.615e-02 6.118e-02 1.680e-02 /
- CHEB/ -1.156e-01 -2.345e-02 2.457e-02 1.604e-02 /
-
-! Reaction index: Chemkin #440; RMG #13
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5X+C2H2(+M)=N1-CS50(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.192e+00 -2.052e+00 -4.066e-01 2.983e-02 /
- CHEB/ 2.507e+00 2.293e+00 -1.452e-01 -8.842e-02 /
- CHEB/ -1.941e-01 1.081e+00 9.508e-02 -4.797e-02 /
- CHEB/ -4.784e-01 3.765e-01 1.383e-01 -1.028e-02 /
- CHEB/ -2.983e-01 8.332e-02 9.602e-02 8.158e-03 /
- CHEB/ -1.840e-01 -1.013e-02 4.821e-02 1.303e-02 /
-
-! Reaction index: Chemkin #441; RMG #14
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS42(+M)=A2R5C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.670e+00 5.509e-01 -1.005e-01 8.683e-03 /
- CHEB/ 1.198e+01 7.890e-01 -7.351e-02 -1.191e-02 /
- CHEB/ -4.668e-01 4.478e-01 1.362e-02 -1.692e-02 /
- CHEB/ -3.534e-01 1.833e-01 5.817e-02 -1.432e-02 /
- CHEB/ -2.094e-01 4.887e-02 5.292e-02 -1.762e-03 /
- CHEB/ -1.127e-01 -6.927e-03 3.258e-02 8.288e-03 /
-
-! Reaction index: Chemkin #442; RMG #15
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS48(+M)=A2R5C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.480e+00 -9.825e-01 -1.843e-01 1.008e-02 /
- CHEB/ 1.928e+01 1.546e+00 -1.793e-01 -1.899e-02 /
- CHEB/ -2.882e-01 8.792e-01 7.451e-03 -3.683e-02 /
- CHEB/ -5.417e-01 3.578e-01 1.055e-01 -3.080e-02 /
- CHEB/ -3.338e-01 1.059e-01 9.634e-02 -5.169e-03 /
- CHEB/ -2.122e-01 1.534e-02 5.523e-02 1.190e-02 /
-
-! Reaction index: Chemkin #443; RMG #16
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS49(+M)=A2R5C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.598e+00 -6.316e-01 -2.900e-01 2.732e-02 /
- CHEB/ 1.265e+01 1.640e+00 -1.007e-01 -7.184e-02 /
- CHEB/ -3.006e-01 7.017e-01 1.048e-01 -4.294e-02 /
- CHEB/ -3.897e-01 2.033e-01 1.175e-01 -1.304e-03 /
- CHEB/ -2.141e-01 2.561e-02 6.644e-02 1.602e-02 /
- CHEB/ -1.327e-01 -2.294e-02 2.746e-02 1.585e-02 /
-
-! Reaction index: Chemkin #444; RMG #17
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS50(+M)=A2R5C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.543e+01 -2.183e+00 -3.664e-01 2.665e-02 /
- CHEB/ 2.458e+01 2.324e+00 -1.838e-01 -7.994e-02 /
- CHEB/ -2.637e-01 1.113e+00 8.231e-02 -5.091e-02 /
- CHEB/ -5.920e-01 4.058e-01 1.316e-01 -1.121e-02 /
- CHEB/ -3.563e-01 1.009e-01 9.488e-02 6.781e-03 /
- CHEB/ -2.092e-01 -3.888e-03 5.143e-02 1.085e-02 /
-
-! Reaction index: Chemkin #445; RMG #18
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5X+C2H2(+M)=A2R5C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.749e+00 -1.310e+00 -1.254e-01 1.154e-02 /
- CHEB/ 5.572e+00 8.499e-01 -4.802e-02 -1.690e-02 /
- CHEB/ 7.772e-01 3.950e-01 5.572e-02 -2.334e-02 /
- CHEB/ -8.866e-02 1.153e-01 7.413e-02 -7.612e-03 /
- CHEB/ -1.074e-01 9.491e-03 4.017e-02 9.864e-03 /
- CHEB/ -7.956e-02 -3.130e-02 1.306e-02 1.451e-02 /
-
-! Reaction index: Chemkin #446; RMG #19
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5C2H2(+M)=A2R5-2C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.672e+00 4.077e-01 -4.822e-02 -1.366e-03 /
- CHEB/ 1.227e+01 7.340e-01 -7.433e-02 -4.986e-03 /
- CHEB/ -5.781e-01 5.293e-01 -2.265e-02 -8.911e-03 /
- CHEB/ -4.557e-01 2.928e-01 2.691e-02 -9.250e-03 /
- CHEB/ -2.755e-01 1.074e-01 5.055e-02 -4.181e-03 /
- CHEB/ -1.462e-01 6.477e-03 4.646e-02 2.905e-03 /
-
-! Reaction index: Chemkin #447; RMG #20
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5-2+C2H2(+M)=A2R5-2C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.465e+00 -1.454e+00 -6.761e-02 -1.326e-03 /
- CHEB/ 5.375e+00 9.089e-01 -8.386e-02 -8.435e-03 /
- CHEB/ 1.953e-01 5.014e-01 1.679e-02 -1.485e-02 /
- CHEB/ -2.685e-01 1.412e-01 7.418e-02 -7.560e-03 /
- CHEB/ -1.573e-02 -2.522e-02 6.092e-02 8.008e-03 /
- CHEB/ 6.487e-02 -4.218e-02 2.074e-02 1.563e-02 /
-
-! Reaction index: Chemkin #448; RMG #21
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS44(+M)=A2R5-1C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.468e+00 4.182e-01 -4.782e-02 -1.346e-03 /
- CHEB/ 1.214e+01 7.503e-01 -7.279e-02 -4.973e-03 /
- CHEB/ -5.866e-01 5.349e-01 -1.990e-02 -8.805e-03 /
- CHEB/ -4.682e-01 2.881e-01 2.969e-02 -8.732e-03 /
- CHEB/ -2.793e-01 9.736e-02 5.181e-02 -3.135e-03 /
- CHEB/ -1.450e-01 -3.662e-03 4.582e-02 4.153e-03 /
-
-! Reaction index: Chemkin #449; RMG #22
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5-1+C2H2(+M)=A2R5-1C2H+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.715e+00 -1.440e+00 -6.765e-02 -1.130e-03 /
- CHEB/ 5.236e+00 9.256e-01 -8.135e-02 -8.419e-03 /
- CHEB/ 1.832e-01 4.974e-01 2.219e-02 -1.494e-02 /
- CHEB/ -2.578e-01 1.282e-01 7.681e-02 -6.743e-03 /
- CHEB/ -8.525e-03 -3.409e-02 5.795e-02 9.370e-03 /
- CHEB/ 5.944e-02 -4.597e-02 1.574e-02 1.620e-02 /
-
-! Reaction index: Chemkin #450; RMG #23
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS45(+M)=N1-CS47+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.297e+00 4.049e-01 -5.076e-02 -1.011e-03 /
- CHEB/ 1.204e+01 7.281e-01 -7.821e-02 -4.714e-03 /
- CHEB/ -5.464e-01 5.238e-01 -2.397e-02 -9.516e-03 /
- CHEB/ -4.452e-01 2.897e-01 2.756e-02 -1.038e-02 /
- CHEB/ -2.713e-01 1.084e-01 5.168e-02 -5.185e-03 /
- CHEB/ -1.463e-01 1.102e-02 4.718e-02 2.331e-03 /
-
-! Reaction index: Chemkin #451; RMG #24
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS41+C2H2(+M)=N1-CS47+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.779e+00 -1.438e+00 -7.502e-02 -4.854e-04 /
- CHEB/ 4.462e+00 9.203e-01 -8.879e-02 -8.931e-03 /
- CHEB/ 2.171e-01 4.793e-01 2.595e-02 -1.741e-02 /
- CHEB/ -2.299e-01 1.172e-01 8.229e-02 -7.986e-03 /
- CHEB/ -7.112e-03 -2.586e-02 5.884e-02 1.019e-02 /
- CHEB/ 5.474e-02 -2.855e-02 1.524e-02 1.704e-02 /
-
-! Reaction index: Chemkin #452; RMG #25
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS42(+M)=A2DIR5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.919e-01 -1.177e+00 -1.550e-01 1.327e-03 /
- CHEB/ 1.040e+01 1.437e+00 -2.260e-01 -1.248e-02 /
- CHEB/ -3.813e-01 9.376e-01 -3.926e-02 -4.165e-02 /
- CHEB/ -6.098e-01 4.731e-01 8.432e-02 -3.859e-02 /
- CHEB/ -2.556e-01 1.722e-01 1.080e-01 -1.201e-02 /
- CHEB/ -9.764e-02 2.026e-02 7.548e-02 1.150e-02 /
-
-! Reaction index: Chemkin #453; RMG #26
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS48(+M)=A2DIR5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.354e+00 3.514e-01 -5.441e-02 -1.647e-03 /
- CHEB/ 1.192e+01 6.415e-01 -8.906e-02 -6.094e-03 /
- CHEB/ -3.592e-01 4.858e-01 -4.164e-02 -1.162e-02 /
- CHEB/ -3.328e-01 3.001e-01 7.420e-03 -1.431e-02 /
- CHEB/ -2.155e-01 1.449e-01 3.714e-02 -1.149e-02 /
- CHEB/ -1.204e-01 4.802e-02 4.285e-02 -5.389e-03 /
-
-! Reaction index: Chemkin #454; RMG #27
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS49(+M)=A2DIR5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.668e-01 -1.103e+00 -1.398e-01 5.873e-04 /
- CHEB/ 1.029e+01 1.527e+00 -1.899e-01 -1.883e-02 /
- CHEB/ -1.320e-01 9.606e-01 -3.510e-02 -3.560e-02 /
- CHEB/ -5.915e-01 4.086e-01 7.745e-02 -3.072e-02 /
- CHEB/ -2.356e-01 9.347e-02 9.506e-02 -8.995e-03 /
- CHEB/ -3.789e-02 1.101e-03 5.640e-02 8.441e-03 /
-
-! Reaction index: Chemkin #455; RMG #28
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-N1-CS50(+M)=A2DIR5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.167e+00 3.237e-01 -4.885e-02 -2.413e-03 /
- CHEB/ 1.584e+01 5.989e-01 -8.327e-02 -6.477e-03 /
- CHEB/ -3.511e-01 4.715e-01 -4.709e-02 -9.941e-03 /
- CHEB/ -3.295e-01 3.098e-01 -5.882e-03 -1.206e-02 /
- CHEB/ -2.209e-01 1.620e-01 2.423e-02 -1.073e-02 /
- CHEB/ -1.238e-01 5.885e-02 3.584e-02 -6.613e-03 /
-
-! Reaction index: Chemkin #456; RMG #29
-! Library reaction: Naphthyl_HACA/C14H9_new_Pdep
-A2R5X+C2H2(+M)=A2DIR5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3200.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.813e+00 -2.882e+00 -2.218e-01 1.218e-02 /
- CHEB/ 5.186e+00 1.681e+00 -2.048e-01 -3.548e-02 /
- CHEB/ 3.287e-01 8.433e-01 6.887e-02 -5.856e-02 /
- CHEB/ -3.178e-01 2.766e-01 1.587e-01 -2.255e-02 /
- CHEB/ -1.128e-01 5.354e-02 1.048e-01 1.743e-02 /
- CHEB/ -5.217e-02 -2.322e-02 3.839e-02 2.775e-02 /
-
-! Reaction index: Chemkin #476; RMG #1
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-A(+M)=C10H7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.132e+01 1.356e+00 -2.423e-01 -1.592e-02 /
- CHEB/ 1.937e+01 6.833e-01 1.002e-01 -3.308e-02 /
- CHEB/ -2.204e-01 1.396e-01 1.227e-02 3.286e-02 /
- CHEB/ -1.629e-01 1.081e-01 -5.254e-02 1.498e-02 /
- CHEB/ -1.373e-01 1.300e-01 -4.499e-02 -7.670e-03 /
- CHEB/ -1.069e-01 1.063e-01 -1.531e-02 -1.662e-02 /
-
-! Reaction index: Chemkin #477; RMG #2
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-BENZOFULVENYL(+M)=C10H7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.705e+00 1.437e+00 -2.374e-01 -1.451e-02 /
- CHEB/ 1.150e+01 1.105e+00 4.721e-02 -4.827e-02 /
- CHEB/ -4.825e-01 3.068e-01 4.717e-02 1.632e-02 /
- CHEB/ -2.889e-01 1.560e-01 -8.352e-03 8.069e-03 /
- CHEB/ -1.896e-01 1.129e-01 -3.186e-03 -8.794e-03 /
- CHEB/ -1.195e-01 6.443e-02 1.284e-02 -9.436e-03 /
-
-! Reaction index: Chemkin #478; RMG #3
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-B(+M)=C10H7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
-!! CHEB/ -1.763e+01 -2.409e-01 -2.699e-01 -3.542e-02 /
- CHEB/ -1.793103E+01 -2.409e-01 -2.699e-01 -3.542e-02 /
- CHEB/ 2.473e+01 9.256e-01 1.738e-02 8.313e-03 /
- CHEB/ 5.028e-01 4.695e-01 -1.017e-01 3.084e-02 /
- CHEB/ -4.130e-01 3.859e-01 -7.799e-02 -1.354e-02 /
- CHEB/ -2.964e-01 2.243e-01 -3.933e-04 -2.735e-02 /
- CHEB/ -1.097e-01 9.019e-02 3.380e-02 -1.618e-02 /
-
-
-! Reaction index: Chemkin #479; RMG #4
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=C10H7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.661e+00 -6.338e-02 -2.958e-01 -3.255e-02 /
- CHEB/ 1.625e+01 1.277e+00 -9.538e-04 -7.155e-03 /
- CHEB/ 1.752e-01 5.258e-01 -4.560e-02 2.129e-02 /
- CHEB/ -3.084e-01 3.525e-01 -2.748e-02 -1.372e-02 /
- CHEB/ -1.598e-01 1.960e-01 8.102e-03 -1.285e-02 /
- CHEB/ -1.262e-01 1.071e-01 1.136e-02 -3.637e-03 /
-
-! Reaction index: Chemkin #480; RMG #5
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=C10H7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.125e+01 1.393e-02 -2.732e-01 -3.821e-02 /
- CHEB/ 1.806e+01 1.170e+00 2.699e-02 2.276e-03 /
- CHEB/ 6.421e-01 4.209e-01 -2.253e-02 1.554e-02 /
- CHEB/ -3.977e-01 3.033e-01 -1.725e-03 -1.113e-02 /
- CHEB/ -1.471e-01 1.841e-01 -5.554e-04 3.771e-03 /
- CHEB/ -1.229e-01 1.183e-01 -1.071e-02 7.305e-03 /
-
-! Reaction index: Chemkin #481; RMG #6
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=C10H7-1(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 9.980e+00 1.374e+00 -4.360e-02 -5.946e-02 /
- CHEB/ 1.151e+00 -8.683e-03 6.039e-02 6.185e-02 /
- CHEB/ -2.316e-02 1.395e-01 -3.977e-02 1.857e-03 /
- CHEB/ -1.453e-01 1.702e-01 -4.025e-02 -6.365e-03 /
- CHEB/ -1.416e-01 1.402e-01 -2.820e-02 4.146e-04 /
- CHEB/ -1.007e-01 7.891e-02 1.082e-03 -5.906e-03 /
-
-! Reaction index: Chemkin #482; RMG #7
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-BENZOFULVENYL(+M)=A2-A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.136e+00 -2.728e-01 -2.926e-01 -2.566e-02 /
- CHEB/ 1.320e+01 1.168e+00 3.040e-02 -2.843e-02 /
- CHEB/ -4.483e-01 5.023e-01 -2.352e-02 2.186e-02 /
- CHEB/ -3.855e-01 3.074e-01 -3.481e-02 -1.535e-03 /
- CHEB/ -2.543e-01 1.876e-01 -5.504e-03 -1.338e-02 /
- CHEB/ -1.545e-01 9.652e-02 1.448e-02 -1.041e-02 /
-
-! Reaction index: Chemkin #483; RMG #8
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-B(+M)=A2-A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -9.305e+00 2.017e-01 -4.499e-02 7.982e-04 /
- CHEB/ 1.772e+01 3.823e-01 -8.281e-02 4.213e-04 /
- CHEB/ 8.222e-01 3.254e-01 -6.400e-02 -2.438e-03 /
- CHEB/ -5.041e-01 2.486e-01 -4.014e-02 -5.433e-03 /
- CHEB/ -1.305e-01 1.700e-01 -1.844e-02 -7.117e-03 /
- CHEB/ -6.501e-02 1.037e-01 -3.705e-03 -6.920e-03 /
-
-! Reaction index: Chemkin #484; RMG #9
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=A2-A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.541e+00 -1.819e+00 -3.319e-01 -3.907e-02 /
- CHEB/ 1.737e+01 1.514e+00 -6.017e-02 5.243e-03 /
- CHEB/ 7.450e-02 7.671e-01 -8.341e-02 1.125e-02 /
- CHEB/ -3.670e-01 4.498e-01 -2.401e-02 -1.877e-02 /
- CHEB/ -1.985e-01 2.263e-01 1.776e-02 -1.391e-02 /
- CHEB/ -1.397e-01 1.043e-01 2.152e-02 -3.066e-03 /
-
-! Reaction index: Chemkin #485; RMG #10
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=A2-A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.099e+01 -1.691e+00 -3.218e-01 -4.295e-02 /
- CHEB/ 1.894e+01 1.520e+00 -5.456e-02 9.350e-03 /
- CHEB/ 4.381e-01 6.985e-01 -4.706e-02 -2.016e-03 /
- CHEB/ -4.235e-01 3.793e-01 2.128e-02 -2.176e-02 /
- CHEB/ -1.655e-01 1.795e-01 2.787e-02 -2.826e-03 /
- CHEB/ -1.296e-01 9.234e-02 1.075e-02 6.594e-03 /
-
-! Reaction index: Chemkin #486; RMG #11
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=A2-A(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.057e+01 -2.616e-01 -1.335e-01 -5.455e-02 /
- CHEB/ 1.335e+00 5.903e-01 -6.605e-02 5.700e-02 /
- CHEB/ -1.139e-01 4.540e-01 -5.978e-02 -2.070e-02 /
- CHEB/ -2.049e-01 2.492e-01 2.576e-03 -2.546e-02 /
- CHEB/ -1.597e-01 1.283e-01 1.034e-02 -2.438e-03 /
- CHEB/ -1.177e-01 7.775e-02 6.824e-03 2.696e-03 /
-
-! Reaction index: Chemkin #487; RMG #12
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-B(+M)=BENZOFULVENYL(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.694e+01 -1.791e+00 -3.301e-01 -4.019e-02 /
- CHEB/ 2.508e+01 1.552e+00 -5.407e-02 3.917e-03 /
- CHEB/ 2.178e-01 7.805e-01 -7.383e-02 9.454e-03 /
- CHEB/ -5.569e-01 4.335e-01 -1.192e-02 -1.885e-02 /
- CHEB/ -3.579e-01 2.014e-01 2.850e-02 -1.286e-02 /
- CHEB/ -1.468e-01 8.098e-02 2.804e-02 -9.664e-04 /
-
-! Reaction index: Chemkin #488; RMG #13
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=BENZOFULVENYL(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.135e+00 3.353e-01 -7.011e-02 2.214e-03 /
- CHEB/ 1.115e+01 6.221e-01 -1.229e-01 1.130e-03 /
- CHEB/ 8.849e-01 4.977e-01 -8.048e-02 -5.934e-03 /
- CHEB/ -5.787e-01 3.458e-01 -3.444e-02 -1.112e-02 /
- CHEB/ -2.898e-01 2.114e-01 -2.162e-03 -1.120e-02 /
- CHEB/ -1.001e-01 1.158e-01 1.165e-02 -7.438e-03 /
-
-! Reaction index: Chemkin #489; RMG #14
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=BENZOFULVENYL(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.923e+00 3.576e-01 -6.650e-02 1.551e-03 /
- CHEB/ 1.403e+01 6.356e-01 -1.033e-01 -3.200e-03 /
- CHEB/ 1.289e+00 4.543e-01 -4.205e-02 -1.331e-02 /
- CHEB/ -5.452e-01 2.800e-01 1.423e-03 -1.366e-02 /
- CHEB/ -3.626e-01 1.699e-01 9.958e-03 -4.219e-03 /
- CHEB/ -7.793e-02 1.089e-01 2.466e-03 4.191e-03 /
-
-! Reaction index: Chemkin #490; RMG #15
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=BENZOFULVENYL(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.076e+01 2.084e-01 -2.528e-01 -3.897e-02 /
- CHEB/ 9.297e-01 7.380e-01 5.276e-02 3.052e-04 /
- CHEB/ -1.760e-01 2.911e-01 6.671e-02 -1.452e-02 /
- CHEB/ -2.551e-01 1.958e-01 1.552e-02 7.700e-03 /
- CHEB/ -2.349e-01 1.648e-01 -1.345e-02 1.229e-02 /
- CHEB/ -1.598e-01 9.201e-02 -4.039e-04 2.816e-03 /
-
-
-! Reaction index: Chemkin #491; RMG #16
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=A2-B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.330e+01 -3.319e+00 -3.857e-01 -4.280e-02 /
- CHEB/ 2.159e+01 2.052e+00 -1.711e-01 1.938e-02 /
- CHEB/ 2.859e-01 1.075e+00 -9.387e-02 -1.089e-02 /
- CHEB/ -5.673e-01 5.202e-01 1.712e-02 -2.620e-02 /
- CHEB/ -2.865e-01 2.244e-01 3.960e-02 -7.973e-03 /
- CHEB/ -1.267e-01 1.016e-01 2.259e-02 2.806e-03 /
-
-! Reaction index: Chemkin #492; RMG #17
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=A2-B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.509e+01 -3.189e+00 -3.825e-01 -4.360e-02 /
- CHEB/ 2.275e+01 2.075e+00 -1.685e-01 1.761e-02 /
- CHEB/ 4.324e-01 1.006e+00 -4.629e-02 -2.153e-02 /
- CHEB/ -5.436e-01 4.411e-01 4.657e-02 -2.009e-02 /
- CHEB/ -2.518e-01 1.901e-01 3.543e-02 1.887e-03 /
- CHEB/ -1.233e-01 9.715e-02 1.296e-02 5.828e-03 /
-
-! Reaction index: Chemkin #493; RMG #18
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=A2-B(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 7.791e+00 -1.892e+00 -2.215e-01 -4.330e-02 /
- CHEB/ 3.575e+00 1.226e+00 -1.993e-01 5.425e-02 /
- CHEB/ 1.838e-01 8.056e-01 -7.815e-02 -4.328e-02 /
- CHEB/ -3.351e-01 3.575e-01 3.823e-02 -3.508e-02 /
- CHEB/ -2.177e-01 1.313e-01 3.871e-02 -4.217e-04 /
- CHEB/ -8.901e-02 6.768e-02 1.500e-02 6.108e-03 /
-
-! Reaction index: Chemkin #494; RMG #19
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=C10H7-5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.240e+01 -1.329e+00 -1.402e-01 7.563e-03 /
- CHEB/ 1.931e+01 1.150e+00 -2.068e-01 -1.606e-03 /
- CHEB/ 6.736e-01 7.559e-01 -7.283e-02 -2.403e-02 /
- CHEB/ -4.027e-01 4.397e-01 -1.163e-03 -2.108e-02 /
- CHEB/ -1.496e-01 2.689e-01 5.279e-03 -6.149e-03 /
- CHEB/ -1.505e-01 1.636e-01 3.192e-03 -9.145e-04 /
-
-! Reaction index: Chemkin #495; RMG #20
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=C10H7-5(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 8.145e+00 -1.435e+00 -3.396e-01 -2.774e-02 /
- CHEB/ 2.627e+00 1.260e+00 -6.113e-02 3.827e-03 /
- CHEB/ 9.228e-02 5.776e-01 2.258e-02 -2.271e-02 /
- CHEB/ -1.809e-01 3.543e-01 3.313e-03 -4.380e-03 /
- CHEB/ -1.746e-01 2.509e-01 -9.244e-03 -1.633e-03 /
- CHEB/ -1.452e-01 1.217e-01 1.253e-02 -7.036e-03 /
-
-! Reaction index: Chemkin #496; RMG #21
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=C10H7-7(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 5.712e+00 -1.479e+00 -3.083e-01 -3.261e-02 /
- CHEB/ 4.128e+00 1.144e+00 -1.518e-02 2.718e-03 /
- CHEB/ 4.743e-01 5.197e-01 1.491e-02 -1.704e-03 /
- CHEB/ -1.322e-01 3.640e-01 -3.150e-02 1.481e-02 /
- CHEB/ -1.763e-01 2.637e-01 -2.844e-02 7.858e-04 /
- CHEB/ -1.366e-01 1.114e-01 1.081e-02 -1.076e-02 /
-
-! Reaction index: Chemkin #497; RMG #22
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-1(+M)=C10H6-5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.971e+01 -1.079e+00 -3.623e-01 -3.584e-02 /
- CHEB/ 2.361e+01 1.181e+00 3.122e-02 -1.026e-02 /
- CHEB/ -5.106e-02 6.075e-01 -2.585e-02 2.506e-02 /
- CHEB/ -3.141e-01 4.092e-01 -2.506e-02 -6.228e-03 /
- CHEB/ -1.200e-01 2.018e-01 2.800e-02 -2.645e-02 /
- CHEB/ -2.206e-02 3.012e-02 4.017e-02 -1.043e-02 /
-
-! Reaction index: Chemkin #498; RMG #23
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-A(+M)=C10H6-5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.864e+01 -2.498e+00 -4.808e-01 -2.648e-02 /
- CHEB/ 4.185e+01 1.911e+00 -3.834e-02 -3.621e-02 /
- CHEB/ -6.005e-02 7.931e-01 3.206e-02 4.243e-03 /
- CHEB/ -3.266e-01 3.716e-01 1.723e-02 6.779e-03 /
- CHEB/ -1.359e-01 1.893e-01 1.547e-02 -4.624e-03 /
- CHEB/ -6.613e-02 7.367e-02 1.680e-02 -4.593e-03 /
-
-! Reaction index: Chemkin #499; RMG #24
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-BENZOFULVENYL(+M)=C10H6-5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.031e+01 -9.192e-01 -2.451e-01 1.289e-02 /
- CHEB/ 3.438e+01 1.003e+00 -3.628e-02 -4.761e-02 /
- CHEB/ 5.073e-02 5.729e-01 -3.146e-02 1.250e-02 /
- CHEB/ -3.287e-01 4.255e-01 -3.752e-02 -1.444e-03 /
- CHEB/ -2.046e-01 2.419e-01 8.990e-03 -2.194e-02 /
- CHEB/ -6.245e-02 6.457e-02 3.241e-02 -1.240e-02 /
-
-! Reaction index: Chemkin #500; RMG #25
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-B(+M)=C10H6-5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -4.045e+01 -3.882e+00 -5.900e-01 -2.287e-02 /
- CHEB/ 4.345e+01 2.727e+00 -1.423e-01 -4.790e-02 /
- CHEB/ 1.399e-02 1.054e+00 5.012e-02 -1.671e-02 /
- CHEB/ -4.632e-01 3.569e-01 6.507e-02 -3.069e-03 /
- CHEB/ -1.601e-01 1.465e-01 3.380e-02 -2.237e-04 /
- CHEB/ -2.594e-02 7.953e-02 9.831e-03 6.104e-04 /
-
-! Reaction index: Chemkin #501; RMG #26
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=C10H6-5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.168e+01 -2.375e+00 -3.880e-01 3.072e-02 /
- CHEB/ 3.530e+01 1.689e+00 -1.481e-01 -6.417e-02 /
- CHEB/ 1.735e-01 8.420e-01 -1.015e-02 -2.349e-02 /
- CHEB/ -2.729e-01 5.332e-01 -9.088e-04 -2.124e-02 /
- CHEB/ -1.333e-01 3.039e-01 2.626e-02 -2.537e-02 /
- CHEB/ -3.606e-02 9.205e-02 4.032e-02 -1.129e-02 /
-
-! Reaction index: Chemkin #502; RMG #27
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=C10H6-5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.469e+01 2.227e-01 -7.137e-02 6.605e-03 /
- CHEB/ 3.097e+01 4.034e-01 -1.221e-01 6.670e-03 /
- CHEB/ -1.384e-01 3.043e-01 -7.602e-02 -6.137e-03 /
- CHEB/ -1.360e-01 1.970e-01 -3.177e-02 -1.487e-02 /
- CHEB/ -9.556e-02 1.142e-01 -4.781e-03 -1.571e-02 /
- CHEB/ -5.932e-02 6.166e-02 5.752e-03 -1.169e-02 /
-
-! Reaction index: Chemkin #503; RMG #28
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=C10H6-5+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -6.783e+00 -2.899e+00 -3.671e-01 -4.243e-02 /
- CHEB/ 1.352e+01 1.345e+00 2.364e-02 -5.699e-03 /
- CHEB/ 9.149e-01 6.356e-01 -2.515e-02 2.086e-02 /
- CHEB/ -8.451e-02 3.527e-01 1.235e-02 -2.303e-02 /
- CHEB/ -1.205e-02 1.171e-01 6.318e-02 -2.843e-02 /
- CHEB/ 4.275e-02 -1.864e-02 4.284e-02 -9.445e-04 /
-
-! Reaction index: Chemkin #504; RMG #29
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-1(+M)=C10H6-12+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.722e+00 -2.620e-01 -1.893e-01 -5.350e-02 /
- CHEB/ 1.071e+01 5.288e-01 3.958e-02 3.937e-02 /
- CHEB/ 3.673e-01 4.221e-01 -8.947e-02 1.676e-02 /
- CHEB/ -3.280e-01 3.171e-01 -4.385e-02 -2.085e-02 /
- CHEB/ -2.422e-01 1.653e-01 1.438e-02 -1.982e-02 /
- CHEB/ -9.340e-02 7.682e-02 1.959e-02 -7.922e-04 /
-
-! Reaction index: Chemkin #505; RMG #30
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-A(+M)=C10H6-12+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.806e+01 1.478e-01 -2.681e-02 -1.497e-03 /
- CHEB/ 2.564e+01 2.808e-01 -4.993e-02 -3.095e-03 /
- CHEB/ -1.232e-01 2.414e-01 -4.054e-02 -3.262e-03 /
- CHEB/ -1.501e-01 1.899e-01 -2.912e-02 -3.293e-03 /
- CHEB/ -1.242e-01 1.382e-01 -1.896e-02 -3.117e-03 /
- CHEB/ -8.903e-02 9.365e-02 -1.146e-02 -2.745e-03 /
-
-! Reaction index: Chemkin #506; RMG #31
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-BENZOFULVENYL(+M)=C10H6-12+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.472e+01 -1.675e+00 -2.932e-01 -4.982e-02 /
- CHEB/ 2.207e+01 1.337e+00 -4.040e-02 1.925e-02 /
- CHEB/ 1.946e-01 6.701e-01 -1.340e-02 -1.018e-02 /
- CHEB/ -4.547e-01 3.135e-01 3.076e-02 -1.517e-02 /
- CHEB/ -3.210e-01 1.539e-01 2.713e-02 -5.508e-05 /
- CHEB/ -1.461e-01 8.223e-02 1.108e-02 7.242e-03 /
-
-! Reaction index: Chemkin #507; RMG #32
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-B(+M)=C10H6-12+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.811e+01 1.350e-01 -3.737e-02 -7.542e-04 /
- CHEB/ 2.576e+01 2.587e-01 -7.058e-02 -2.007e-03 /
- CHEB/ -7.660e-02 2.277e-01 -5.930e-02 -3.246e-03 /
- CHEB/ -1.157e-01 1.840e-01 -4.405e-02 -4.597e-03 /
- CHEB/ -1.001e-01 1.362e-01 -2.859e-02 -5.383e-03 /
- CHEB/ -7.224e-02 9.170e-02 -1.590e-02 -5.205e-03 /
-
-! Reaction index: Chemkin #508; RMG #33
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=C10H6-12+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.788e+01 -3.258e+00 -3.672e-01 -4.267e-02 /
- CHEB/ 2.460e+01 1.905e+00 -1.537e-01 2.019e-02 /
- CHEB/ 3.955e-01 9.411e-01 -3.594e-02 -2.355e-02 /
- CHEB/ -4.626e-01 4.281e-01 3.614e-02 -2.031e-02 /
- CHEB/ -2.694e-01 2.180e-01 2.472e-02 -1.499e-03 /
- CHEB/ -1.316e-01 1.160e-01 1.150e-02 1.175e-03 /
-
-! Reaction index: Chemkin #509; RMG #34
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=C10H6-12+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.910e+01 -3.217e+00 -3.522e-01 -4.281e-02 /
- CHEB/ 2.531e+01 1.842e+00 -1.223e-01 1.518e-02 /
- CHEB/ 6.372e-01 8.454e-01 -6.249e-03 -1.927e-02 /
- CHEB/ -4.290e-01 3.909e-01 2.486e-02 -2.798e-03 /
- CHEB/ -2.591e-01 2.232e-01 -8.046e-05 8.193e-03 /
- CHEB/ -1.264e-01 1.173e-01 1.054e-03 2.523e-04 /
-
-! Reaction index: Chemkin #510; RMG #35
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=C10H6-12+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 4.609e+00 -2.170e+00 -1.448e-01 -4.517e-02 /
- CHEB/ 5.413e+00 7.919e-01 -9.290e-02 4.881e-02 /
- CHEB/ 7.365e-01 5.732e-01 -3.765e-02 -3.473e-02 /
- CHEB/ -2.091e-01 2.864e-01 2.292e-02 -1.770e-02 /
- CHEB/ -1.773e-01 1.139e-01 1.955e-02 3.382e-03 /
- CHEB/ -5.087e-02 3.178e-02 1.948e-02 -8.106e-04 /
-
-! Reaction index: Chemkin #511; RMG #36
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-1(+M)=C10H6-23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -8.172e+00 -1.818e+00 -2.537e-01 -5.124e-02 /
- CHEB/ 1.452e+01 1.272e+00 -1.225e-01 4.233e-02 /
- CHEB/ 5.168e-01 8.879e-01 -1.167e-01 -1.975e-02 /
- CHEB/ -5.883e-01 4.250e-01 3.234e-02 -4.558e-02 /
- CHEB/ -3.170e-01 1.255e-01 6.255e-02 -7.622e-03 /
- CHEB/ -5.820e-02 4.959e-02 1.988e-02 1.320e-02 /
-
-! Reaction index: Chemkin #512; RMG #37
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-A(+M)=C10H6-23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.326e+01 -1.488e+00 -9.962e-02 -1.061e-03 /
- CHEB/ 2.973e+01 9.208e-01 -1.656e-01 -7.133e-03 /
- CHEB/ 4.039e-01 6.683e-01 -8.904e-02 -1.636e-02 /
- CHEB/ -3.161e-01 3.934e-01 -1.807e-02 -1.981e-02 /
- CHEB/ -2.299e-01 1.948e-01 1.604e-02 -1.439e-02 /
- CHEB/ -7.598e-02 9.317e-02 1.634e-02 -5.337e-03 /
-
-! Reaction index: Chemkin #513; RMG #38
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-BENZOFULVENYL(+M)=C10H6-23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.919e+01 -3.122e+00 -3.738e-01 -4.570e-02 /
- CHEB/ 2.577e+01 2.065e+00 -1.563e-01 1.217e-02 /
- CHEB/ 3.966e-01 9.804e-01 -9.955e-03 -2.865e-02 /
- CHEB/ -6.802e-01 3.840e-01 6.425e-02 -1.737e-02 /
- CHEB/ -4.129e-01 1.557e-01 4.274e-02 3.818e-03 /
- CHEB/ -1.247e-01 7.490e-02 1.593e-02 6.366e-03 /
-
-! Reaction index: Chemkin #514; RMG #39
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-B(+M)=C10H6-23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.924e+01 1.702e-01 -4.576e-02 -1.431e-04 /
- CHEB/ 2.660e+01 3.184e-01 -8.311e-02 -1.666e-03 /
- CHEB/ -1.112e-01 2.616e-01 -6.216e-02 -4.608e-03 /
- CHEB/ -1.303e-01 1.907e-01 -3.818e-02 -6.699e-03 /
- CHEB/ -1.006e-01 1.258e-01 -1.944e-02 -6.466e-03 /
- CHEB/ -6.679e-02 7.682e-02 -8.744e-03 -4.362e-03 /
-
-! Reaction index: Chemkin #515; RMG #40
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=C10H6-23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.178e+01 -4.621e+00 -4.614e-01 -3.923e-02 /
- CHEB/ 2.794e+01 2.720e+00 -2.602e-01 4.609e-03 /
- CHEB/ 4.269e-01 1.234e+00 -7.547e-03 -4.292e-02 /
- CHEB/ -6.904e-01 4.603e-01 7.818e-02 -1.948e-02 /
- CHEB/ -3.386e-01 1.965e-01 4.305e-02 1.753e-03 /
- CHEB/ -9.587e-02 1.015e-01 1.691e-02 8.264e-04 /
-
-! Reaction index: Chemkin #516; RMG #41
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=C10H6-23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.263e+01 -4.563e+00 -4.499e-01 -4.055e-02 /
- CHEB/ 2.833e+01 2.680e+00 -2.226e-01 -3.932e-03 /
- CHEB/ 6.139e-01 1.149e+00 1.547e-02 -3.429e-02 /
- CHEB/ -6.430e-01 4.220e-01 6.270e-02 -3.332e-03 /
- CHEB/ -3.122e-01 1.853e-01 2.593e-02 6.744e-03 /
- CHEB/ -8.046e-02 9.510e-02 9.164e-03 4.810e-04 /
-
-! Reaction index: Chemkin #517; RMG #42
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=C10H6-23+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 1.717e+00 -3.601e+00 -2.541e-01 -3.973e-02 /
- CHEB/ 7.713e+00 1.690e+00 -2.214e-01 2.315e-02 /
- CHEB/ 8.348e-01 9.324e-01 1.211e-03 -6.420e-02 /
- CHEB/ -3.900e-01 2.936e-01 9.494e-02 -1.824e-02 /
- CHEB/ -2.061e-01 4.982e-02 4.804e-02 1.307e-02 /
- CHEB/ -4.553e-03 1.706e-02 1.350e-02 5.065e-03 /
-
-! Reaction index: Chemkin #518; RMG #43
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-1(+M)=A1C2HX2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.145e+00 1.402e+00 -6.322e-02 -6.379e-02 /
- CHEB/ 1.298e+01 -3.223e-02 9.139e-02 5.869e-02 /
- CHEB/ -1.032e-01 1.232e-01 -4.764e-02 1.390e-02 /
- CHEB/ -1.926e-01 1.628e-01 -4.244e-02 -8.920e-03 /
- CHEB/ -1.611e-01 1.366e-01 -2.536e-02 -2.616e-03 /
- CHEB/ -1.141e-01 8.606e-02 -2.311e-03 -4.008e-03 /
-
-! Reaction index: Chemkin #519; RMG #44
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-A(+M)=A1C2HX2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.211e+01 -2.551e-01 -1.454e-01 -5.985e-02 /
- CHEB/ 3.159e+01 5.455e-01 -3.248e-02 5.567e-02 /
- CHEB/ -7.862e-02 4.493e-01 -7.631e-02 -6.550e-03 /
- CHEB/ -2.677e-01 2.606e-01 -5.849e-03 -2.880e-02 /
- CHEB/ -1.943e-01 1.306e-01 1.486e-02 -8.224e-03 /
- CHEB/ -1.329e-01 7.859e-02 8.536e-03 2.963e-03 /
-
-! Reaction index: Chemkin #520; RMG #45
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-BENZOFULVENYL(+M)=A1C2HX2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.413e+01 1.417e-01 -2.398e-01 -4.538e-02 /
- CHEB/ 2.421e+01 7.695e-01 4.249e-02 1.027e-02 /
- CHEB/ -2.199e-01 3.217e-01 5.488e-02 -1.440e-02 /
- CHEB/ -3.145e-01 1.880e-01 2.413e-02 1.006e-03 /
- CHEB/ -2.567e-01 1.501e-01 -6.445e-03 1.141e-02 /
- CHEB/ -1.732e-01 9.311e-02 -3.031e-03 5.723e-03 /
-
-! Reaction index: Chemkin #521; RMG #46
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-B(+M)=A1C2HX2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.523e+01 -1.901e+00 -2.245e-01 -4.941e-02 /
- CHEB/ 3.416e+01 1.172e+00 -1.697e-01 5.706e-02 /
- CHEB/ 2.376e-01 8.139e-01 -1.001e-01 -3.222e-02 /
- CHEB/ -4.141e-01 3.779e-01 3.115e-02 -4.069e-02 /
- CHEB/ -2.626e-01 1.368e-01 4.347e-02 -3.876e-03 /
- CHEB/ -1.069e-01 6.760e-02 1.668e-02 7.578e-03 /
-
-! Reaction index: Chemkin #522; RMG #47
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=A1C2HX2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.670e+01 -1.506e+00 -3.217e-01 -3.480e-02 /
- CHEB/ 2.597e+01 1.286e+00 -7.044e-02 1.342e-02 /
- CHEB/ 8.804e-02 6.062e-01 1.084e-02 -2.267e-02 /
- CHEB/ -2.483e-01 3.488e-01 9.120e-03 -8.281e-03 /
- CHEB/ -2.059e-01 2.420e-01 -6.645e-03 -1.914e-04 /
- CHEB/ -1.633e-01 1.262e-01 8.951e-03 -4.935e-03 /
-
-! Reaction index: Chemkin #523; RMG #48
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=A1C2HX2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.757e+01 -1.535e+00 -2.957e-01 -3.714e-02 /
- CHEB/ 2.621e+01 1.172e+00 -2.563e-02 1.081e-02 /
- CHEB/ 4.727e-01 5.319e-01 1.381e-02 -6.178e-03 /
- CHEB/ -2.047e-01 3.517e-01 -2.303e-02 1.191e-02 /
- CHEB/ -2.125e-01 2.615e-01 -3.100e-02 5.158e-03 /
- CHEB/ -1.579e-01 1.210e-01 4.687e-03 -8.245e-03 /
-
-! Reaction index: Chemkin #524; RMG #49
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=A1C2HX2+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ 6.677e+00 -6.423e-01 -4.209e-02 -4.492e-02 /
- CHEB/ 5.652e+00 6.937e-02 2.840e-02 5.581e-02 /
- CHEB/ 9.156e-01 2.383e-01 -3.316e-02 -1.239e-02 /
- CHEB/ -2.258e-02 2.295e-01 -2.786e-02 -4.203e-03 /
- CHEB/ -1.246e-01 1.266e-01 -4.914e-03 -3.532e-03 /
- CHEB/ -6.760e-02 1.331e-02 2.869e-02 -9.183e-03 /
-
-! Reaction index: Chemkin #525; RMG #50
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-1(+M)=C10H6-4+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.190e+01 -1.291e+00 -3.557e-01 -2.633e-02 /
- CHEB/ 1.732e+01 1.387e+00 -5.393e-02 -5.801e-03 /
- CHEB/ -4.630e-03 6.117e-01 3.686e-02 -2.326e-02 /
- CHEB/ -1.502e-01 3.642e-01 1.046e-02 -3.954e-03 /
- CHEB/ -9.022e-02 2.463e-01 2.345e-04 -5.299e-03 /
- CHEB/ -9.954e-02 9.876e-02 2.370e-02 -9.266e-03 /
-
-! Reaction index: Chemkin #526; RMG #51
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-A(+M)=C10H6-4+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.081e+01 -2.878e+00 -4.368e-01 -2.371e-02 /
- CHEB/ 3.579e+01 2.014e+00 -1.514e-01 -1.242e-02 /
- CHEB/ -1.584e-02 8.810e-01 3.690e-02 -3.672e-02 /
- CHEB/ -2.050e-01 3.918e-01 4.915e-02 -8.405e-03 /
- CHEB/ -1.040e-01 2.162e-01 1.965e-02 2.118e-03 /
- CHEB/ -1.203e-01 1.067e-01 1.439e-02 -5.383e-04 /
-
-! Reaction index: Chemkin #527; RMG #52
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-BENZOFULVENYL(+M)=C10H6-4+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.194e+01 -1.134e+00 -2.075e-01 2.543e-02 /
- CHEB/ 2.769e+01 1.156e+00 -1.454e-01 -3.466e-02 /
- CHEB/ -2.970e-02 6.005e-01 1.392e-02 -3.737e-02 /
- CHEB/ -1.878e-01 3.803e-01 8.777e-03 -7.778e-03 /
- CHEB/ -1.675e-01 2.642e-01 -3.863e-03 -1.914e-03 /
- CHEB/ -1.361e-01 1.285e-01 1.517e-02 -6.652e-03 /
-
-! Reaction index: Chemkin #528; RMG #53
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A2-B(+M)=C10H6-4+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -3.331e+01 -4.321e+00 -5.319e-01 -2.070e-02 /
- CHEB/ 3.800e+01 2.758e+00 -2.448e-01 -2.275e-02 /
- CHEB/ 1.319e-01 1.146e+00 4.239e-02 -4.583e-02 /
- CHEB/ -3.876e-01 4.217e-01 7.934e-02 -1.246e-02 /
- CHEB/ -1.584e-01 1.943e-01 3.855e-02 4.696e-04 /
- CHEB/ -8.142e-02 1.004e-01 1.660e-02 4.043e-04 /
-
-! Reaction index: Chemkin #529; RMG #54
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-5(+M)=C10H6-4+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -1.897e+01 2.697e-01 -8.105e-02 6.687e-03 /
- CHEB/ 2.619e+01 4.699e-01 -1.263e-01 6.094e-04 /
- CHEB/ -1.756e-01 3.350e-01 -6.483e-02 -1.589e-02 /
- CHEB/ -1.601e-01 2.128e-01 -2.056e-02 -2.041e-02 /
- CHEB/ -1.127e-01 1.255e-01 1.175e-03 -1.619e-02 /
- CHEB/ -6.872e-02 6.572e-02 1.057e-02 -1.099e-02 /
-
-! Reaction index: Chemkin #530; RMG #55
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-C10H7-7(+M)=C10H6-4+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -2.451e+01 -2.717e+00 -2.918e-01 2.627e-02 /
- CHEB/ 2.918e+01 1.712e+00 -2.216e-01 -4.437e-02 /
- CHEB/ 5.332e-01 8.667e-01 -1.014e-02 -3.755e-02 /
- CHEB/ -1.059e-01 5.301e-01 -7.157e-03 -1.137e-02 /
- CHEB/ -9.599e-02 3.404e-01 -2.281e-03 -1.447e-02 /
- CHEB/ -9.300e-02 1.406e-01 2.521e-02 -1.366e-02 /
-
-! Reaction index: Chemkin #531; RMG #56
-! Library reaction: Naphthyl_HACA/C10H7_Pdep
-A1C2H-+C2H2(+M)=C10H6-4+H(+M) 1.000e+00 0.000 0.000
- TCHEB/ 298.000 3000.000 /
- PCHEB/ 0.010 98.692 /
- CHEB/ 6 4/
- CHEB/ -5.370e-01 -2.993e+00 -3.969e-01 -2.405e-02 /
- CHEB/ 8.655e+00 1.513e+00 -1.996e-02 -2.441e-02 /
- CHEB/ 9.258e-01 5.644e-01 6.693e-02 -1.557e-02 /
- CHEB/ 1.092e-02 3.420e-01 2.202e-02 -3.799e-03 /
- CHEB/ -2.327e-02 2.034e-01 2.716e-02 -1.485e-02 /
- CHEB/ -3.566e-02 3.190e-02 4.454e-02 -8.823e-03 /
-
-! Reaction index: Chemkin #532; RMG #1
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+H=A2C2HA-+H2 3.042000e+07 1.988 15.855e+03
-
-! Reaction index: Chemkin #533; RMG #2
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+C2H3=A2C2HA-+C2H4 1.999000e-02 4.176 7.025e+03
-
-! Reaction index: Chemkin #534; RMG #3
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+H=N1-CS7+H2 2.447000e+07 2.006 15.803e+03
-
-! Reaction index: Chemkin #535; RMG #4
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+C2H3=N1-CS7+C2H4 2.135000e-02 4.207 7.133e+03
-
-! Reaction index: Chemkin #536; RMG #5
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+H=N1-CS8+H2 2.463000e+07 1.996 15.769e+03
-
-! Reaction index: Chemkin #537; RMG #6
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+C2H3=N1-CS8+C2H4 1.689000e-02 4.180 6.942e+03
-
-! Reaction index: Chemkin #538; RMG #7
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+H=N1-CS9+H2 2.498000e+07 1.992 14.966e+03
-
-! Reaction index: Chemkin #539; RMG #8
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+C2H3=N1-CS9+C2H4 1.578000e-02 4.179 6.230e+03
-
-! Reaction index: Chemkin #540; RMG #9
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+H=N1-CS10+H2 2.375000e+07 2.008 14.793e+03
-
-! Reaction index: Chemkin #541; RMG #10
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+C2H3=N1-CS10+C2H4 1.764000e-02 4.220 6.393e+03
-
-! Reaction index: Chemkin #542; RMG #11
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+H=N1-CS11+H2 2.291000e+07 2.011 14.679e+03
-
-! Reaction index: Chemkin #543; RMG #12
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+C2H3=N1-CS11+C2H4 1.956000e-02 4.226 6.378e+03
-
-! Reaction index: Chemkin #544; RMG #13
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+H=N1-CS12+H2 1.807000e+07 2.009 16.050e+03
-
-! Reaction index: Chemkin #545; RMG #14
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HA+C2H3=N1-CS12+C2H4 2.921000e-03 4.269 7.000e+03
-
-! Reaction index: Chemkin #546; RMG #15
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+H=N2-CS4+H2 3.108000e+07 1.985 16.672e+03
-
-! Reaction index: Chemkin #547; RMG #16
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+C2H3=N2-CS4+C2H4 2.122000e-02 4.159 7.558e+03
-
-! Reaction index: Chemkin #548; RMG #17
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+H=N2-CS5+H2 2.440000e+07 1.995 15.956e+03
-
-! Reaction index: Chemkin #549; RMG #18
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+C2H3=N2-CS5+C2H4 1.666000e-02 4.178 7.040e+03
-
-! Reaction index: Chemkin #550; RMG #19
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+H=N2-CS6+H2 2.427000e+07 1.996 15.261e+03
-
-! Reaction index: Chemkin #551; RMG #20
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+C2H3=N2-CS6+C2H4 1.441000e-02 4.192 6.599e+03
-
-! Reaction index: Chemkin #552; RMG #21
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+H=N2-CS7+H2 2.356000e+07 2.008 15.290e+03
-
-! Reaction index: Chemkin #553; RMG #22
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+C2H3=N2-CS7+C2H4 1.562000e-02 4.226 6.875e+03
-
-! Reaction index: Chemkin #554; RMG #23
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+H=N2-CS8+H2 2.370000e+07 2.008 15.192e+03
-
-! Reaction index: Chemkin #555; RMG #24
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+C2H3=N2-CS8+C2H4 1.614000e-02 4.225 6.775e+03
-
-! Reaction index: Chemkin #556; RMG #25
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+H=N2-CS9+H2 2.424000e+07 1.996 15.462e+03
-
-! Reaction index: Chemkin #557; RMG #26
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+C2H3=N2-CS9+C2H4 1.558000e-02 4.187 6.618e+03
-
-! Reaction index: Chemkin #558; RMG #27
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+H=A2C2HB-+H2 3.344000e+07 1.968 16.342e+03
-
-! Reaction index: Chemkin #559; RMG #28
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2HB+C2H3=A2C2HB-+C2H4 1.759000e-02 4.129 7.057e+03
-
-! Reaction index: Chemkin #560; RMG #29
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3A+H=A2C2H2A+H2 6.070000e+07 1.913 15.336e+03
-
-! Reaction index: Chemkin #561; RMG #30
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3A+C2H3=A2C2H2A+C2H4 8.635000e-04 4.524 6.582e+03
-
-! Reaction index: Chemkin #562; RMG #31
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3A+H=N7-1+H2 1.467000e+06 2.228 13.998e+03
-
-! Reaction index: Chemkin #563; RMG #32
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3A+C2H3=N7-1+C2H4 6.641000e-04 4.492 5.353e+03
-
-! Reaction index: Chemkin #564; RMG #33
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3A+H=N11-1+H2 2.687000e+06 2.177 13.057e+03
-
-! Reaction index: Chemkin #565; RMG #34
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3A+C2H3=N11-1+C2H4 2.161000e-03 4.285 4.655e+03
-
-! Reaction index: Chemkin #566; RMG #35
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3B+H=A2C2H2B+H2 2.315000e+07 2.016 15.198e+03
-
-! Reaction index: Chemkin #567; RMG #36
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3B+C2H3=A2C2H2B+C2H4 3.155000e-03 4.403 6.666e+03
-
-! Reaction index: Chemkin #568; RMG #37
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3B+H=N8-2+H2 1.519000e+07 2.057 13.055e+03
-
-! Reaction index: Chemkin #569; RMG #38
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3B+C2H3=N8-2+C2H4 6.559000e-03 4.215 3.969e+03
-
-! Reaction index: Chemkin #570; RMG #39
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3B+H=N11-2+H2 9.923000e+06 2.090 15.293e+03
-
-! Reaction index: Chemkin #571; RMG #40
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2C2H3B+C2H3=N11-2+C2H4 1.556000e-03 4.327 6.299e+03
-
-! Reaction index: Chemkin #572; RMG #41
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2R5+H=A2R5X+H2 5.130000e+07 1.995 17.874e+03
-
-! Reaction index: Chemkin #573; RMG #42
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2R5+C2H3=A2R5X+C2H4 3.521000e-02 4.197 7.700e+03
-
-! Reaction index: Chemkin #574; RMG #43
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2R5+H=A2R5-2+H2 4.481000e+07 2.011 15.773e+03
-
-! Reaction index: Chemkin #575; RMG #44
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2R5+C2H3=A2R5-2+C2H4 3.721000e-02 4.213 7.202e+03
-
-! Reaction index: Chemkin #576; RMG #45
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2R5+H=A2R5-1+H2 4.111000e+07 2.017 16.985e+03
-
-! Reaction index: Chemkin #577; RMG #46
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2R5+C2H3=A2R5-1+C2H4 2.750000e-02 4.237 7.507e+03
-
-! Reaction index: Chemkin #578; RMG #47
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2R5+H=N1-CS41+H2 1.833000e+08 1.888 19.152e+03
-
-! Reaction index: Chemkin #579; RMG #48
-! Library reaction: Naphthyl_HACA/H_abstraction
-A2R5+C2H3=N1-CS41+C2H4 2.659000e-01 4.008 9.446e+03
-
-! Reaction index: Chemkin #580; RMG #49
-! Library reaction: Naphthyl_HACA/H_abstraction
-A3XC14H10+H=A3YXC14H9+H2 1.260000e+08 1.886 16.730e+03
-
-! Reaction index: Chemkin #581; RMG #50
-! Library reaction: Naphthyl_HACA/H_abstraction
-A3XC14H10+C2H3=A3YXC14H9+C2H4 4.083000e-01 4.020 8.802e+03
-
-! Reaction index: Chemkin #582; RMG #51
-! Library reaction: Naphthyl_HACA/H_abstraction
-A3XC14H10+H=A3XXC14H9+H2 1.260000e+08 1.886 16.730e+03
-
-! Reaction index: Chemkin #583; RMG #52
-! Library reaction: Naphthyl_HACA/H_abstraction
-A3XC14H10+C2H3=A3XXC14H9+C2H4 4.083000e-01 4.020 8.802e+03
-
-! Reaction index: Chemkin #584; RMG #53
-! Library reaction: Naphthyl_HACA/H_abstraction
-ANT+H=N2-CS26+H2 8.160000e+09 1.568 17.400e+03
-
-! Reaction index: Chemkin #585; RMG #54
-! Library reaction: Naphthyl_HACA/H_abstraction
-ANT+C2H3=N2-CS26+C2H4 4.083000e-01 4.020 8.802e+03
-
-! Reaction index: Chemkin #586; RMG #1
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2C2HA-+H=A2C2HA 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #587; RMG #2
-! Library reaction: Naphthyl_HACA/Other_reactions
-N1-CS7+H=A2C2HA 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #588; RMG #3
-! Library reaction: Naphthyl_HACA/Other_reactions
-N1-CS8+H=A2C2HA 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #589; RMG #4
-! Library reaction: Naphthyl_HACA/Other_reactions
-N1-CS9+H=A2C2HA 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #590; RMG #5
-! Library reaction: Naphthyl_HACA/Other_reactions
-N1-CS10+H=A2C2HA 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #591; RMG #6
-! Library reaction: Naphthyl_HACA/Other_reactions
-N1-CS11+H=A2C2HA 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #592; RMG #7
-! Library reaction: Naphthyl_HACA/Other_reactions
-N1-CS12+H=A2C2HA 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #593; RMG #8
-! Library reaction: Naphthyl_HACA/Other_reactions
-N2-CS4+H=A2C2HB 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #594; RMG #9
-! Library reaction: Naphthyl_HACA/Other_reactions
-N2-CS5+H=A2C2HB 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #595; RMG #10
-! Library reaction: Naphthyl_HACA/Other_reactions
-N2-CS6+H=A2C2HB 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #596; RMG #11
-! Library reaction: Naphthyl_HACA/Other_reactions
-N2-CS7+H=A2C2HB 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #597; RMG #12
-! Library reaction: Naphthyl_HACA/Other_reactions
-N2-CS8+H=A2C2HB 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #598; RMG #13
-! Library reaction: Naphthyl_HACA/Other_reactions
-N2-CS9+H=A2C2HB 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #599; RMG #14
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2C2HB-+H=A2C2HB 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #600; RMG #15
-! Library reaction: Naphthyl_HACA/Other_reactions
-A3XXC14H9+H=A3XC14H10 4.870000e+13 0.130 0.000
-
-! Reaction index: Chemkin #601; RMG #16
-! Library reaction: Naphthyl_HACA/Other_reactions
-A3YXC14H9+H=A3XC14H10 4.870000e+13 0.130 0.000
-
-! Reaction index: Chemkin #602; RMG #17
-! Library reaction: Naphthyl_HACA/Other_reactions
-N2-CS26+H=ANT 4.870000e+13 0.130 0.000
-
-! Reaction index: Chemkin #603; RMG #18
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2C2H2A+H=A2C2H3A 3.880000e+13 0.200 0.000
-
-! Reaction index: Chemkin #604; RMG #19
-! Library reaction: Naphthyl_HACA/Other_reactions
-N7-1+H=A2C2H3A 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #605; RMG #20
-! Library reaction: Naphthyl_HACA/Other_reactions
-N11-1+H=A2C2H3A 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #606; RMG #21
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2C2H2B+H=A2C2H3B 3.880000e+13 0.200 0.000
-
-! Reaction index: Chemkin #607; RMG #22
-! Library reaction: Naphthyl_HACA/Other_reactions
-N8-2+H=A2C2H3B 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #608; RMG #23
-! Library reaction: Naphthyl_HACA/Other_reactions
-N11-2+H=A2C2H3B 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #609; RMG #24
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2R5X+H=A2R5 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #610; RMG #25
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2R5-2+H=A2R5 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #611; RMG #26
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2R5-1+H=A2R5 4.170000e+13 0.150 0.000
-
-! Reaction index: Chemkin #612; RMG #27
-! Library reaction: Naphthyl_HACA/Other_reactions
-N1-CS41+H=A2R5 3.880000e+13 0.200 0.000
-
-! Reaction index: Chemkin #613; RMG #28
-! Library reaction: Naphthyl_HACA/Other_reactions
-!!! H2+M=H+H+M 4.580e+19 -1.400 104.390e+03
-!!! N2/1.01/ AR/0.00/ HE/0.00/
-
-!!! ! Reaction index: Chemkin #614; RMG #29
-!!! ! Library reaction: Naphthyl_HACA/Other_reactions
-!!! H2+AR=H+H+AR 5.176000e+18 -1.100 104.390e+03
-
-!!! ! Reaction index: Chemkin #615; RMG #30
-!!! ! Library reaction: Naphthyl_HACA/Other_reactions
-!!! H2+HE=H+H+HE 5.840000e+18 -1.100 104.390e+03
-
-! Reaction index: Chemkin #616; RMG #31
-! Library reaction: Naphthyl_HACA/Other_reactions
-!! A2-A+H=A2 4.870000e+13 0.130 0.000
-
-! Reaction index: Chemkin #617; RMG #32
-! Library reaction: Naphthyl_HACA/Other_reactions
-!! A2-B+H=A2 3.260000e+13 0.170 0.000
-
-! Reaction index: Chemkin #618; RMG #33
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2-A+A2-A=C20H14-1 1.550000e+14 -0.446 -0.550e+03
-
-! Reaction index: Chemkin #619; RMG #34
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2-B+A2-B=C20H14-2 1.550000e+14 -0.446 -0.550e+03
-
-! Reaction index: Chemkin #620; RMG #35
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2-A+A2-B=C20H14-3 1.550000e+14 -0.446 -0.550e+03
-
-!!!!! ! Reaction index: Chemkin #621; RMG #36
-!!!!! ! Library reaction: Naphthyl_HACA/Other_reactions
-!!!!! C2H3+C2H3=C4H6 7.332000e+12 0.000 -0.011e+03
-
-!!!!! ! Reaction index: Chemkin #622; RMG #37
-!!!!! ! Library reaction: Naphthyl_HACA/Other_reactions
-!!!!! C2H2+H(+M)=C2H3(+M) 5.540e+08 1.640 2.096e+03
-!!!!! AR/0.70/ HE/0.70/
-!!!!! LOW/ 3.630e+27 -3.380 0.847 /
-!!!!! TROE/ 2.150e-01 10.7 1.04e+03 2.34e+03 /
-
-!!!!! ! Reaction index: Chemkin #623; RMG #38
-!!!!! ! Library reaction: Naphthyl_HACA/Other_reactions
-!!!!! C2H3+H(+M)=C2H4(+M) 3.880e+13 0.200 0.000
-!!!!! AR/0.70/ HE/0.70/
-!!!!! LOW/ 1.400e+30 -3.860 3.320 /
-!!!!! TROE/ 7.820e-01 208 2.66e+03 6.1e+03 /
-
-! Reaction index: Chemkin #624; RMG #1
-! Library reaction: Naphthyl_HACA/C12H7_Pdep
-N1-CS41(+M)=N1-CS12(+M) 1.000e+00 0.000 0.000 !! refs.:
- TCHEB/ 298.000 3200.000 / !! Mebel AM, Georgievskii Y, Jasper AW, Klippenstein SJ.
- PCHEB/ 0.010 98.692 / !! Temperature- and pressure-dependent rate coefficients for the
- CHEB/ 6 4/ !! HACA pathways from benzene to naphthalene. Proc Combust Inst. 2016;36.
- CHEB/ -3.004e+00 4.566e-01 -9.138e-02 1.279e-04 / !! and
- CHEB/ 1.316e+01 7.626e-01 -1.223e-01 -1.374e-02 / !! Chu T-C, Buras ZJ, Smith MC, Uwagwu AB, Green WH.
- CHEB/ -3.862e-01 4.550e-01 -1.668e-02 -2.845e-02 / !! From benzene to naphthalene: direct measurement of reac-
- CHEB/ -2.522e-01 1.916e-01 4.428e-02 -2.170e-02 / !! tions and intermediates of phenyl radicals and acetylene.
- CHEB/ -1.170e-01 3.991e-02 5.242e-02 -4.573e-03 / !! PCCP. 2019;21:22248-22258.
- CHEB/ -4.099e-02 -2.120e-02 3.586e-02 7.974e-03 /
-
-
-! Reaction index: Chemkin #625; RMG #1
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2+H=A2-A+H2 9.519e+08 1.890 17.651e+03
-
-! Reaction index: Chemkin #626; RMG #2
-! Library reaction: Naphthyl_HACA/Other_reactions
-A2+H=A2-B+H2 9.659e+08 1.888 17.489e+03
-
-A2+CH3=A2-A+CH4 2.533E+00 3.50 12950.0
-A2+CH3=A2-B+CH4 2.533E+00 3.50 12950.0
-A2+O2=A2-A+HO2 6.933E+10 1.18 60525.2
-A2+O2=A2-B+HO2 6.933E+10 1.18 60525.2
-C5H5+A-C3H4=A1C2H3+H 1.49E+11 -0.060 29790 !! FROM MEHL PROCI 33 (2011) 193-200
-C5H5+C4H4=>C9H8+H 2.74E+57 -13.26 52900.0 !! : 0.01 of C4H4+C6H5
-N-C4H5+C5H5=>H2+C9H8 5.0000e+11 0.000 3000.00
-I-C4H5+C5H5=>H2+C9H8 5.0000e+11 0.000 3000.00
-A1CH3-+C2H2=H+C9H8 1.0000e+12 0.000 5000.00
-A1CH3-+A-C3H4=>CH3+C9H8 3.0000e+12 0.000 5000.00
-A1C2H-+A-C3H4=>C2H+C9H8 3.0000e+12 0.000 5000.00
-A1CH3-+P-C3H4=>CH3+C9H8 3.0000e+12 0.000 5000.00
-A1C2H-+P-C3H4=>C2H+C9H8 3.0000e+12 0.000 5000.00
-A1-+C4H6=>CH3+C9H8 1.5848e+13 -1.35 5167.00 !! FASCELLA ET AL., J.PHYS. CHEM. A, VOL. 108, NO. 17, 2004 !!
- !! CHECK https://doi.org/10.1016/j.proci.2004.08.127
-A1-+C4H6=>A1C4H5+H 1.00E+14 -1.000 6685 !! TABLE 5 FASCELLA J.PHYS.CHEM.A 108 (2004) 3829-3843
-A1+C5H5=>C2H3+C9H8 4.0000e+11 0.000 19000.00
-C5H6+N-C4H3=>H+C9H8 5.0000e+11 0.000 5000.00
-C5H6+I-C4H3=>H+C9H8 5.0000e+11 0.000 5000.00
-
-!! C7H7 PES at CCSD(T)/CBS//M06-2X/6-311+G(d,p)
-C5H5+C2H2=>C-C7H7 1.5200E+34 -6.560 48790.0 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 1.33E+77 -19.26 4.73E+04 /
-PLOG / 0.100 1.57E+63 -14.99 4.18E+04 /
-PLOG / 1.000 2.16E+48 -10.54 3.48E+04 /
-PLOG / 10.000 1.06E+40 -7.99 3.24E+04 /
-PLOG / 100.000 1.29E+39 -7.50 3.71E+04 /
-
-C-C7H7=>C5H5+C2H2 1.5200E+34 -6.560 48790.0!! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 1.68E+106 -20.14 9.77E+04 /
-PLOG / 0.100 1.17E+93 -16.09 9.26E+04 /
-PLOG / 1.000 4.48E+79 -12.06 8.65E+04 /
-PLOG / 10.000 1.53E+72 -9.76 8.46E+04 /
-PLOG / 100.000 2.23E+72 -9.57 8.98E+04 /
-
-C5H5+C2H2=>A1CH2 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 3.66E+63 -14.70 6.28E+04 /
-PLOG / 0.100 3.03E+54 -11.84 6.27E+04 /
-PLOG / 1.000 1.35E+41 -7.84 5.99E+04 /
-PLOG / 10.000 2.51E-05 4.95 2.94E+04 /
-PLOG / 100.000 1.32E-03 4.60 3.86E+04 /
-
-A1CH2=>C5H5+C2H2 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 3.75E+72 -16.55 1.33E+05 /
-PLOG / 0.100 3.64E+64 -13.99 1.33E+05 /
-PLOG / 1.000 4.18E+51 -10.11 1.31E+05 /
-PLOG / 10.000 5.62E+31 -4.40 1.22E+05 /
-PLOG / 100.000 1.74E+12 1.06 1.13E+05 /
-
-C5H5+C2H2=>VINYLCPDYL 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 5.58E+71 -17.41 5.40E+04 /
-PLOG / 0.100 1.72E+56 -12.74 4.71E+04 /
-PLOG / 1.000 1.53E+46 -9.68 4.35E+04 /
-PLOG / 10.000 1.33E+40 -7.75 4.37E+04 /
-PLOG / 100.000 6.89E+35 -6.32 4.65E+04 /
-
-VINYLCPDYL=>C5H5+C2H2 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 2.78E+77 -18.60 9.99E+04 /
-PLOG / 0.100 6.18E+62 -14.18 9.34E+04 /
-PLOG / 1.000 1.28E+53 -11.23 9.00E+04 /
-PLOG / 10.000 4.57E+48 -9.76 9.12E+04 /
-PLOG / 100.000 3.19E+44 -8.37 9.41E+04 /
-
-!C9H9 PES at M06-2X/6-311+G(d,p)
-C-C7H7+C2H2=>C9H8+H 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 3.07E+18 -2.21 2.34E+04 /
-PLOG / 0.100 1.10E+27 -4.53 3.16E+04 /
-PLOG / 1.000 2.58E+39 -7.83 4.50E+04 /
-PLOG / 10.000 2.36E+44 -8.99 5.59E+04 /
-PLOG / 100.000 3.84E+44 -8.89 6.52E+04 /
-
-C9H8+H=>C-C7H7+C2H2 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 3.86E+26 -3.54 5.91E+04 /
-PLOG / 0.100 1.41E+35 -5.85 6.72E+04 /
-PLOG / 1.000 3.03E+47 -9.14 8.06E+04 /
-PLOG / 10.000 2.72E+52 -10.30 9.15E+04 /
-PLOG / 100.000 4.50E+52 -10.20 1.01E+05 /
-
-!!! A1CH2+C2H2=>C9H8+H 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-!!! PLOG / 0.010 2.50E+21 -2.80 1.35E+04 /
-!!! PLOG / 0.100 2.24E+22 -3.06 1.44E+04 /
-!!! PLOG / 1.000 2.59E+28 -4.71 2.01E+04 /
-!!! PLOG / 10.000 2.06E+38 -7.35 3.09E+04 /
-!!! PLOG / 100.000 2.88E+42 -8.31 4.01E+04 /
-!!!
-!!! C9H8+H=>A1CH2+C2H2 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-!!! PLOG / 0.010 1.78E+29 -4.16 3.10E+04 /
-!!! PLOG / 0.100 1.65E+30 -4.43 3.18E+04 /
-!!! PLOG / 1.000 2.09E+36 -6.08 3.76E+04 /
-!!! PLOG / 10.000 1.55E+46 -8.71 4.84E+04 /
-!!! PLOG / 100.000 2.32E+50 -9.69 5.76E+04 /
-
-VINYLCPDYL+C2H2=>C9H8+H 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 3.21E+29 -5.16 2.57E+04 /
-PLOG / 0.100 3.56E+29 -5.17 2.58E+04 /
-PLOG / 1.000 6.05E+29 -5.24 2.60E+04 /
-PLOG / 10.000 8.37E+31 -5.82 2.80E+04 /
-PLOG / 100.000 4.59E+50 -10.84 4.75E+04 /
-
-C9H8+H=>VINYLCPDYL+C2H2 1.5200E+34 -6.560 48790.00 !! Mao, Cai, Langer, Pitsch, PCI 21, VOL 38, 1459-1466
-PLOG / 0.010 1.69E+38 -6.46 6.62E+04 /
-PLOG / 0.100 1.87E+38 -6.48 6.63E+04 /
-PLOG / 1.000 3.18E+38 -6.54 6.65E+04 /
-PLOG / 10.000 4.39E+40 -7.12 6.85E+04 /
-PLOG / 100.000 3.02E+55 -11.04 8.57E+04 /
-
-
-!!!!!!!!!!!!!!!!!
-!!! Oxidation !!!
-!!!!!!!!!!!!!!!!!
-
-!!!!!!!!!!!!!!!!!!!!!!!
-!!! C10H6 oxidation !!!
-!!!!!!!!!!!!!!!!!!!!!!!
-
-A1C2HX2+OH=A1C2H+HCCO 1.000e+13 0.000 100.00 !! estimate, analogy to A1C2H+OH
-A1C2HX2+O=A1C2H-+HCCO 2.958e+09 1.280 2472.00 !! analogy to C2H2+O=HCCO+H
-
-!!!!!!!!!!!!!!!!!!!!!!!
-!!! C12H9 oxidation !!!
-!!!!!!!!!!!!!!!!!!!!!!!
-
-N6-1+OH=A2C2HA+H2O 2.500e+12 0.000 0.00
-N6-2+OH=A2C2HB+H2O 2.500e+12 0.000 0.00
-N7-1+OH=A2C2HA+H2O 2.500e+12 0.000 0.00
-N7-2+OH=A2C2HB+H2O 2.500e+12 0.000 0.00
-N8-1+OH=A2R5+H2O 2.500e+12 0.000 0.00
-N8-2+OH=A2C2HB+H2O 2.500e+12 0.000 0.00
-N11-1+OH=A2C2HA+H2O 2.500e+12 0.000 0.00
-N11-2+OH=A2C2HB+H2O 2.500e+12 0.000 0.00
-N14-1+OH=A2C2HA+H2O 2.500e+12 0.000 0.00
-N14-2+OH=A2C2HB+H2O 2.500e+12 0.000 0.00
-N16-2+OH=A2C2HB+H2O 2.500e+12 0.000 0.00
-N17-2+OH=A2C2HB+H2O 2.500e+12 0.000 0.00
-N_SHARED+OH=A2C2HA+H2O 2.500e+12 0.000 0.00
-AN1+OH=A2R5+H2O 2.500e+12 0.000 0.00
-AN2+OH=A2R5+H2O 2.500e+12 0.000 0.00
-
-A2C2H2A+O=A2C2HA+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-A2C2H2B+O=A2C2HB+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N6-1+O=A2C2HA+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N6-2+O=A2C2HB+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N7-1+O=A2C2HA+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N7-2+O=A2C2HB+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N8-1+O=A2R5+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N8-2+O=A2C2HB+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N11-1+O=A2C2HA+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N11-2+O=A2C2HB+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N14-1+O=A2C2HA+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N14-2+O=A2C2HB+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N16-2+O=A2C2HB+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N17-2+O=A2C2HB+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-N_SHARED+O=A2C2HA+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-AN1+O=A2R5+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-AN2+O=A2R5+OH 1.030E+13 0.210 -427.82 !! analogy C2H3+O=CH2CHO
-
-A2C2H2B+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-A2C2H2B+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-A2C2H2A+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-A2C2H2A+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N6-1+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N6-1+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N6-2+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N6-2+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N7-1+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N7-1+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N7-2+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N7-2+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N8-1+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N8-1+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N8-2+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N8-2+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N11-1+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N11-1+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N11-2+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N11-2+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N14-1+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N14-1+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N14-2+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N14-2+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N16-2+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N16-2+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N17-2+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N17-2+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N_SHARED+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-N_SHARED+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-AN1+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-AN1+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-AN2+O2=A2CHO+HCO +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-AN2+O2=A2CHO+HCO +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2=CH2O+HCO @ 1 atm
-DUPLICATE
-
-A2C2H2B+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-A2C2H2B+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-A2C2H2A+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-A2C2H2A+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N6-1+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N6-1+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N6-2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N6-2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N7-1+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N7-1+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N7-2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N7-2+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N8-1+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N8-1+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N8-2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N8-2+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N11-1+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N11-1+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N11-2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N11-2+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N14-1+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N14-1+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N14-2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N14-2+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N16-2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N16-2+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N17-2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N17-2+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N_SHARED+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-N_SHARED+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-AN1+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-AN1+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-AN2+O2=A2CH2+CO+O +3.0300e+35 -7.3200e+00 +1.1820e+04 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-AN2+O2=A2CH2+CO+O +6.7600e+15 -1.3100e+00 +6.4570e+02 !! analogy to C2H3+O2 @ 1 atm
-DUPLICATE
-
-!!!!!!!!!!!!!!!!!!!!!!!
-!!! C12H8 oxidation !!!
-!!!!!!!!!!!!!!!!!!!!!!!
-
-CBAN+OH=A2R5X+H2O 9.630E+02 3.020 4373.80 !! analogy to A2R5
-CBAN+OH=>A2+HCCO 1.760e+02 3.250 5590.34 !! analogy to A2R5
-
-CBBN+OH=A2R5X+H2O 9.630E+02 3.020 4373.80 !! analogy to A2R5
-CBBN+OH=>A2+HCCO 1.760e+02 3.250 5590.34 !! analogy to A2R5
-
-!!!!!!!!!!!!!!!!!!!!!!!
-!!! C14H10 oxidation !!
-!!!!!!!!!!!!!!!!!!!!!!!
-
-CHN+OH=>A2C2HA+CH3+CO 1.100e+02 3.250 5590.34
-ANT+OH=N2-CS26+H2O 1.340e+02 3.330 1455.54
-DUPLICATE
-ANT+OH=N2-CS26+H2O 9.630e+02 3.020 4373.80
-DUPLICATE
-ANT+OH=>A2C2HA+CH3+CO 1.100e+02 3.250 5590.34
-ANT+OH=>A2C2HB+CH3+CO 1.100e+02 3.250 5590.34
-
-
-E8VN1+OH=>N1-CS12+C2H2+H2O 1.340e+02 3.330 1455.54
-E1VN2+OH=>A2C2HB-+C2H2+H2O 1.340e+02 3.330 1455.54
-E3VN2+OH=>N2-CS4+C2H2+H2O 1.340e+02 3.330 1455.54
-E2VN1+OH=>A2C2HA-+C2H2+H2O 1.340e+02 3.330 1455.54
-
-E8VN1+O=>N7-1+HCCO 1.000e+13 0.000 100.00
-E1VN2+O=>N11-1+HCCO 1.000e+13 0.000 100.00
-E3VN2+O=>N11-2+HCCO 1.000e+13 0.000 100.00
-E2VN1+O=>N8-2+HCCO 1.000e+13 0.000 100.00
-
-ACNV2+OH=>A2R5-1+C2H2+H2O 1.340e+02 3.330 1455.54
-
-!!!!!!!!!!!!!!!!!!!!!!!
-!!! C14H9 oxidation !!!
-!!!!!!!!!!!!!!!!!!!!!!!
-
-
-N2-CS26+O2=>A2C2H2B+2CO 8.570e+20 -2.270 7189.29
-N1-CS42+OH=A2R5C2H+H2O 2.500e+12 0.000 0.00
-N1-CS44+OH=A2R5-1C2H+H2O 2.500e+12 0.000 0.00
-N1-CS45+OH=N1-CS47+H2O 2.500e+12 0.000 0.00
-A2R5C2H2+OH=A2R5-2C2H+H2O 2.500e+12 0.000 0.00
-N1-CS29+OH=A2R5C2H+H2O 2.500e+12 0.000 0.00
-N2-CS32+OH=A2R5-2C2H+H2O 2.500e+12 0.000 0.00
-!!N1-CS32+OH=A2R5+C2H2+H2O 2.500e+12 0.000 0.00
-N2-CS29+OH=A2R5-2C2H+H2O 2.500e+12 0.000 0.00
-N2-CS34+OH=A2R5-1C2H+H2O 2.500e+12 0.000 0.00
-!!N2-CS34+OH=A2R5+C2H2+H2O 2.500e+12 0.000 0.00
-N2-CS36+OH=A2R5-1C2H+H2O 2.500e+12 0.000 0.00
-
-!!N1-CS50+O2=>A2R5+HCO+CO 8.570e+20 -2.270 7189.29 !! rings get destroyed by O2
-N1-CS31+O2=>A2C2HA+HCO+CO 8.570e+20 -2.270 7189.29
-!! N1-CS49 omitted, might have to be added if oxidation is important
-!!N1-CS32+OH=A2R5+C2H2+H2O 2.500e+12 0.000 0.00
-N1-CS48+OH=A2DIR5+H2O 2.500e+12 0.000 0.00
-
-N1-CS18+O2=>A2C2HA+HCO+CO 8.570e+20 -2.270 7189.29
-N1-CS28+O2=>A2C2HA+HCO+CO 8.570e+20 -2.270 7189.29
-N2-CS31+O2=>A2C2HB+HCO+CO 8.570e+20 -2.270 7189.29
-N2-CS28+O2=>A2C2HB+HCO+CO 8.570e+20 -2.270 7189.29
-N2-CS33+O2=>A2C2HB+HCO+CO 8.570e+20 -2.270 7189.29
-N2-CS43+O2=>A2C2HB+HCO+CO 8.570e+20 -2.270 7189.29
-N2-CS25+O2=>A2C2HB+HCO+CO 8.570e+20 -2.270 7189.29
-N1-CS17+O2=>A2C2HA+HCO+CO 8.570e+20 -2.270 7189.29
-N1-CS19+O2=>A2C2HA+HCO+CO 8.570e+20 -2.270 7189.29
-
-N1-CS13+O2=>A2C2HA+HCO+CO 8.570e+20 -2.270 7189.29
-N2-CS15+O2=>A2C2HB+HCO+CO 8.570e+20 -2.270 7189.29
-
-N1-CS14+O2=>A2C2HA+HCO+CO 8.570e+20 -2.270 7189.29
-N2-CS14+O2=>A2C2HB+HCO+CO 8.570e+20 -2.270 7189.29
-
-!!!!!!!!!!!!!!!!!!!!!!!
-!!! C14H8 oxidation !!!
-!!!!!!!!!!!!!!!!!!!!!!!
-
-!!A2R5C2H+OH=A2R5C2H-+H2O 6.720E+01 3.330 1455.54
-
-N2-CS18+O=>N2-CS4+HCCO 1.000e+13 0.000 100.00
-N2-CS19+O=>N2-CS5+HCCO 1.000e+13 0.000 100.00
-N2-CS20+O=>N2-CS6+HCCO 1.000e+13 0.000 100.00
-N2-CS21+O=>N2-CS7+HCCO 1.000e+13 0.000 100.00
-N2-CS22+O=>N2-CS8+HCCO 1.000e+13 0.000 100.00
-N2-CS23+O=>N2-CS9+HCCO 1.000e+13 0.000 100.00
-
-N1-CS22+O=>N1-CS8+HCCO 1.000e+13 0.000 100.00
-N1-CS23+O=>N1-CS9+HCCO 1.000e+13 0.000 100.00
-N1-CS26+O=>N1-CS12+HCCO 1.000e+13 0.000 100.00
-
-A2R5-2C2H+OH=A2R5C2H-+H2O 6.720E+01 3.330 1455.54
-A2R5-1C2H+OH=A2R5C2H-+H2O 6.720E+01 3.330 1455.54
-N1-CS47+OH=A2R5C2H-+H2O 6.720E+01 3.330 1455.54
-A2DIR5+OH=A2R5C2H-+H2O 6.720E+01 3.330 1455.54
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! CHU END !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-C9H7+CH3=METHYLINDENE-1 2.46E+105 -27.028 47902 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689, Supplementary Table 1.
-PLOG / 3.95E-02 3.90E+61 -14.649 19657 / !REFIT, 500-1500K; REFIT ABS ERROR: MEDIAN=17%, MEAN=18%, MAX=79% @500K
-PLOG / 1.00E+00 7.83E+60 -14.216 21679 / !REFIT, 500-1750K; REFIT ABS ERROR: MEDIAN=33%, MEAN=48%, MAX=341% @500K
-!REFIT!PLOG / 1.00E+00 1.19E+12 0.410 -1170 / !!
-!REFIT!PLOG / 1.00E+00 -1.67E+49 -9.650 35100 / !!
-PLOG / 1.00E+01 4.74E+37 -7.258 10816 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=22%, MEAN=25%, MAX=119% @500K
-!REFIT!PLOG / 1.00E+01 1.23E+08 1.620 -2830 / !!
-!REFIT!PLOG / 1.00E+01 -2.70E+34 -5.390 26400 / !!
-PLOG / 1.00E+02 1.46E+77 -18.000 47500 / !!
-PLOG / 1.00E+02 2.51E+28 -4.640 5010 / !!
-!!
-C9H7+CH3=METHYLINDENE-2 9.40E+30 -5.434 9371 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689, Supplementary Table 1.
-PLOG / 4.00E-02 1.72E+113 -29.110 60250 / !!
-PLOG / 4.00E-02 3.13E+46 -10.610 10730 / !!
-PLOG / 1.00E+00 5.86E+95 -23.610 56760 / !!
-PLOG / 1.00E+00 5.56E+35 -7.200 7217 / !!
-PLOG / 1.00E+01 4.96E+91 -22.080 61100 / !!
-PLOG / 1.00E+01 1.15E+32 -5.918 7179 / !!
-PLOG / 1.00E+02 3.54E+58 -12.740 37220 / !!
-PLOG / 1.00E+02 9.40E+30 -5.434 9371 / !!
-!
-!
-!!
-C9H7+CH3=METHYLINDENYL-2+H 1.6645E+114 3.5775 18344.9775 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689, Supplementary Table 1.
-PLOG/ 4.00E-02 2.554E+35 -5.983E+00 3.796E+04 / !!
-PLOG/ 4.00E-02 6.023E-37 0.000E+00 0.000E+00 / !!
-PLOG/ 1.00E+00 7.348E-05 4.954E+00 1.343E+04 / !!
-PLOG/ 1.00E+00 2.421E+60 -1.274E+01 6.387E+04 / !!
-PLOG/ 1.00E+01 6.926E+62 -1.319E+01 7.342E+04 / !!
-PLOG/ 1.00E+01 1.500E-02 4.303E+00 1.507E+04 / !!
-PLOG/ 1.00E+02 1.331E+39 -6.683E+00 5.660E+04 / !!
-PLOG/ 1.00E+02 9.697E+00 3.578E+00 1.834E+04 / !!
-!!
-!!
-METHYLINDENE-1=METHYLINDENE-2 4.46E+36 -6.901 69900 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689, Supplementary Table 1.
-PLOG / 3.95E-02 1.36E+119 -30.880 116000 / !!
-PLOG / 1.00E+00 8.16E+115 -29.310 125000 / !!
-PLOG / 1.00E+00 2.66E+74 -18.400 83900 / !!800-1750K
-PLOG / 1.00E+01 1.32E+56 -12.343 82123 / !REFIT, 800-1800K; REFIT ABS ERROR: MEDIAN=1%, MEAN=2%, MAX=30% @800K
-!REFIT!PLOG / 1.00E+01 -3.11E+56 -12.840 72900 / !!
-!REFIT!PLOG / 1.00E+01 1.11E+46 -9.705 67900 / !!800-1800K
-PLOG / 1.00E+02 2.98E+75 -17.470 103000 / !!
-PLOG / 1.00E+02 4.46E+36 -6.901 69900 / !!500-2000K
-!!
-!!!
-METHYLINDENE-1=METHYLINDENYL-2+H 1.280E+28 -4.318E+00 9.217E+04 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689, Supplementary Table 1.
-PLOG / 4.00E-02 3.00E+144 -37.840 159200 / !!
-PLOG / 1.00E+00 3.72E+118 -29.780 153400 / !!
-PLOG / 1.00E+01 4.26E+24 -3.040 91481 /
-PLOG / 1.00E+01 8.10E+13 -11.093 93691 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=20%, MEAN=23%, MAX=102% @500K
-!REFIT!PLOG / 1.00E+01 5.65E-04 5.338 78740 / !!
-!REFIT!PLOG / 1.00E+01 -6.89E+13 0.867 99820 / !!
-PLOG / 1.00E+02 3.75E+65 -14.420 124200 / !!
-PLOG / 1.00E+02 1.28E+28 -4.318 92170 / !!
-
-METHYLINDENE-2=METHYLINDENYL-1+H 1.180E+90 -2.097E+01 1.541E+05 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689, Supplementary Table 1.
-PLOG / 3.95E-02 3.938E+132 -3.447E+01 1.511E+05 /!!
-PLOG / 1.00E+00 1.517E+126 -3.189E+01 1.608E+05 /!!
-PLOG / 1.00E+01 4.424E+111 -2.732E+01 1.608E+05 /!!
-PLOG / 1.00E+02 1.180E+90 -2.097E+01 1.541E+05 /!!
-!!
-METHYLINDENE-2=METHYLINDENYL-2+H 9.910E+31 -4.909E+00 8.984E+04 !! ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689, Supplementary Table 1.
-PLOG / 3.95E-02 3.376E+125 -3.205E+01 1.449E+05 /!!
-PLOG / 3.95E-02 1.000E-60 0.000E+00 0.000E+00 /!!
-PLOG / 1.00E+00 8.865E+105 -2.582E+01 1.411E+05 /!!
-PLOG / 1.00E+00 1.280E+47 -9.718E+00 9.419E+04 /!!
-PLOG / 1.00E+01 9.640E+90 -2.119E+01 1.373E+05 /!!
-PLOG / 1.00E+01 7.790E+38 -7.103E+00 9.162E+04 /!!
-PLOG / 1.00E+02 1.950E+67 -1.432E+01 1.241E+05 /!!
-PLOG / 1.00E+02 9.910E+31 -4.909E+00 8.984E+04 /!!
-!!
-
-METHYLINDENYL-2=BENZOFULVENE+H 3.33E+33 -5.06 97760.0 !! 2-methylindenyl (W106)=2-benzofluvene+H (P109)
-!REFIT!PLOG / 3.95E-02 1.14E+02 3.720 63500 / !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-!REFIT!PLOG / 3.95E-02 -2.83E+35 -5.280 97520 / ! FIT BTW. 500 AND 1800 K WITH MAE OF 2.1%, 3.9%
-PLOG / 3.95E-02 3.62E+17 -1.359 67456 /
-PLOG / 3.95E-02 3.67E+61 -13.674 97633 / !REFIT, 500-1800K; REFIT ABS ERROR: MEDIAN=8%, MEAN=8%, MAX=17% @1800K
-PLOG / 1.00E+00 7.31E+80 -18.600 120500 /
-PLOG / 1.00E+00 3.89E+28 -4.450 73850 / ! FIT BTW. 500 AND 2250 K WITH MAE OF 6.4%, 10.2%
-PLOG / 1.00E+01 1.33E+67 -14.520 115000 /
-PLOG / 1.00E+01 5.05E+22 -2.620 71700 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 5.9%, 9.7%
-PLOG / 1.00E+02 1.31E+28 -3.680 83290 /
-PLOG / 1.00E+02 2.65E+21 -2.300 70660 / ! FIT BTW. 500 AND 2500 K WITH MAE OF 3.6%, 11.9%
-DUPLICATE
-!!
-METHYLINDENYL-1=BENZOFULVENE+H 3.000E+12 0.000 50400.0 ! !! Mebel et al. Faraday Discuss., 2016, 195, 637-670
-PLOG/3.947E-02 2.40E+43 -8.77 65980.0/ ! FIT BTW. 500 AND 1500 K WITH MAE OF 21.2%, 41.4%
-PLOG/1.000E+00 1.19E+32 -5.24 61940.0/ ! FIT BTW. 500 AND 1800 K WITH MAE OF 22.8%, 54.4%
-PLOG/1.000E+01 1.52E+24 -2.83 58750.0/ ! FIT BTW. 500 AND 2000 K WITH MAE OF 19.8%, 56.7%
-PLOG/1.000E+02 4.18E+18 -1.14 56390.0/ ! FIT BTW. 500 AND 2250 K WITH MAE OF 15.5%, 50.7%
-!
-METHYLINDENYL-2=CH2-1-INDAN-3-YL 3.00E+12 0.000 50400 !! DUBNIKOVA JPCA 106 (2002) 8173-8183
-
-METHYLINDENE-1+O2=>CH2-1-INDAN-3-YL+HO2 2.70E+14 0.000 56974 !! FROM C5H5CH3+X=C5H5CH2+XH
-METHYLINDENE-1+H=>CH2-1-INDAN-3-YL+H2 1.62E+05 2.666 7645 !! FROM C5H5CH3+X=C5H5CH2+XH
-METHYLINDENE-1+O=>CH2-1-INDAN-3-YL+OH 4.31E+07 1.858 5275 !! FROM C5H5CH3+X=C5H5CH2+XH
-METHYLINDENE-1+OH=>CH2-1-INDAN-3-YL+H2O 2.01E+06 2.110 1367 !! FROM C5H5CH3+X=C5H5CH2+XH
-METHYLINDENE-1+HO2=>CH2-1-INDAN-3-YL+H2O2 5.05E+00 3.777 17524 !! FROM C5H5CH3+X=C5H5CH2+XH
-METHYLINDENE-1+CH3=>CH2-1-INDAN-3-YL+CH4 2.62E+00 3.494 8599 !! FROM C5H5CH3+X=C5H5CH2+XH
-! ! !
-METHYLINDENE-1+O2=>METHYLINDENYL-1+HO2 1.22E+13 0.000 33074 !! FROM C5H5CH3+X=C5H4CH3+XH
-METHYLINDENE-1+H=>METHYLINDENYL-1+H2 5.41E+04 2.666 1400 !! FROM C5H5CH3+X=C5H4CH3+XH
-METHYLINDENE-1+O=>METHYLINDENYL-1+OH 1.44E+07 1.858 2188 !! FROM C5H5CH3+X=C5H4CH3+XH
-METHYLINDENE-1+OH=>METHYLINDENYL-1+H2O 6.70E+05 2.110 -1707 !! FROM C5H5CH3+X=C5H4CH3+XH
-METHYLINDENE-1+HO2=>METHYLINDENYL-1+H2O2 1.68E+00 3.777 5632 !! FROM C5H5CH3+X=C5H4CH3+XH
-METHYLINDENE-1+CH3=>METHYLINDENYL-1+CH4 8.73E-01 3.494 1504 !! FROM C5H5CH3+X=C5H4CH3+XH
-
-!! The following reactions were added by Martina in:
-!! M. Baroncelli, D. Felsmann, N. Hansen, H. Pitsch,
-!! Investigating the effect of oxy-fuel combustion
-!! and light coal volatiles interaction: A mass
-!! spectrometric study,
-!! Combustion and Flame 204 (2019) 320-330.
-!!
-!! Most of the reactions were replaced by presumably more accurate
-!! description in the present work.
-!!
-!!! METHYLINDENE-3=>METHYLINDENYL-1+H 5.000E+15 0.000 75047.80 !! assumed to be covered by ZHAO ET AL. NATURE COMMUNICATIONS, 2019, 10:3689
-!!! METHYLINDENYL-1=>BENZOFULVENE+H 5.000E+14 0.000 51027.72 !! replaced by A. M. Mebel, Y. Georgievskii, A. W. Jasper, S. J. Klippenstein,
-!! Pressure-dependent rate constants for PAH growth:
-!! formation of indene and its conversion to naphthalene,
-!! Faraday Discuss. 195 (2016) 637-670.
-BENZOFULVENE=A2 8.000E+13 0.000 73040.15 !! estimate from A. Laskin, A. Lifshitz, Thermal decomposition of indene. experimental results and kinetic modeling, Symp. (Int.) Combust. 27 (1) (1998) 313-320
-!!! BENZOFULVENE+H=>A2+H 2.000E+11 0.000 5002.39 !! replaced by Mao rate
-
-A-C3H4+C9H7=C2H3+A2 3.000E+12 0.000 18000.00 !! CRECK estimate, probably for RSR+MOL
-P-C3H4+C9H7=C2H3+A2 3.000E+12 0.000 18000.00 !! CRECK estimate, probably for RSR+MOL
-
-
-!!!!!
-!! NOx commented out by rlanger
-!!N+NO=N2+O 2.700e+13 0.000 355.03
-!!N+O2=NO+O 9.000e+09 1.000 6500.62
-!!N+OH=NO+H 3.360e+13 0.000 385.04
-!!N2O+O=N2+O2 1.400e+12 0.000 10811.04
-!!N2O+O=2NO 2.900e+13 0.000 23152.22
-!!N2O+H=N2+OH 3.870e+14 0.000 18881.81
-!!N2O+OH=N2+HO2 2.000e+12 0.000 21062.02
-!!N2O(+M)=N2+O(+M) 7.910e+10 0.000 56025.33
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!! LOW / 6.370e+14 0.000 56645.55 /
-!!HO2+NO=NO2+OH 2.110e+12 0.000 -480.05
-!!NO+O+M=NO2+M 1.060e+20 -1.410 0.00
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!!NO2+O=NO+O2 3.900e+12 0.000 -240.02
-!!NO2+H=NO+OH 1.320e+14 0.000 360.04
-!!NH+O=NO+H 4.000e+13 0.000 0.00
-!!NH+H=N+H2 3.200e+13 0.000 330.03
-!!NH+OH=HNO+H 2.000e+13 0.000 0.00
-!!NH+OH=N+H2O 2.000e+09 1.200 0.00
-!!NH+O2=HNO+O 4.610e+05 2.000 6500.62
-!!NH+O2=NO+OH 1.280e+06 1.500 100.01
-!!NH+N=N2+H 1.500e+13 0.000 0.00
-!!NH+H2O=HNO+H2 2.000e+13 0.000 13851.34
-!!NH+NO=N2+OH 2.160e+13 -0.230 0.00
-!!NH+NO=N2O+H 3.650e+14 -0.450 0.00
-!!NH2+O=OH+NH 3.000e+12 0.000 0.00
-!!NH2+O=H+HNO 3.900e+13 0.000 0.00
-!!NH2+H=NH+H2 4.000e+13 0.000 3650.36
-!!NH2+OH=NH+H2O 9.000e+07 1.500 -460.05
-!!NNH=N2+H 3.300e+08 0.000 0.00
-!!NNH+M=N2+H+M 1.300e+14 -0.110 4980.47
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!!NNH+O2=HO2+N2 5.000e+12 0.000 0.00
-!!NNH+O=OH+N2 2.500e+13 0.000 0.00
-!!NNH+O=NH+NO 7.000e+13 0.000 0.00
-!!NNH+H=H2+N2 5.000e+13 0.000 0.00
-!!NNH+OH=H2O+N2 2.000e+13 0.000 0.00
-!!NNH+CH3=CH4+N2 2.500e+13 0.000 0.00
-!!H+NO+M=HNO+M 4.480e+19 -1.320 740.07
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!!HNO+O=NO+OH 2.500e+13 0.000 0.00
-!!HNO+H=H2+NO 9.000e+11 0.720 660.06
-!!HNO+OH=NO+H2O 1.300e+07 1.900 -950.09
-!!HNO+O2=HO2+NO 1.000e+13 0.000 13001.24
-!!CN+O=CO+N 7.700e+13 0.000 0.00
-!!CN+OH=NCO+H 4.000e+13 0.000 0.00
-!!CN+H2O=HCN+OH 8.000e+12 0.000 7460.73
-!!CN+O2=NCO+O 6.140e+12 0.000 -440.04
-!!CN+H2=HCN+H 2.950e+05 2.450 2240.22
-!!NCO+O=NO+CO 2.350e+13 0.000 0.00
-!!NCO+H=NH+CO 5.400e+13 0.000 0.00
-!!NCO+OH=NO+H+CO 2.500e+12 0.000 0.00
-!!NCO+N=N2+CO 2.000e+13 0.000 0.00
-!!NCO+O2=NO+CO2 2.000e+12 0.000 20001.94
-!!NCO+M=N+CO+M 3.100e+14 0.000 54055.21
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!!NCO+NO=N2O+CO 1.900e+17 -1.520 740.07
-!!NCO+NO=N2+CO2 3.800e+18 -2.000 800.08
-!!HCN+M=H+CN+M 1.040e+29 -3.300 126612.33
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!!HCN+O=NCO+H 2.030e+04 2.640 4980.47
-!!HCN+O=NH+CO 5.070e+03 2.640 4980.47
-!!HCN+O=CN+OH 3.910e+09 1.580 26602.53
-!!HCN+OH=HOCN+H 1.100e+06 2.030 13371.30
-!!HCN+OH=>HNCO+H 4.400e+03 2.260 6400.62
-!!HCN+OH=NH2+CO 1.600e+02 2.560 9000.86
-!!H+HCN(+M)=H2CN(+M) 3.300e+13 0.000 0.00
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!! LOW / 1.400e+26 -3.400 1900.18 /
-!!H2CN+N=N2+T-CH2 6.000e+13 0.000 400.04
-!!C+N2=CN+N 6.300e+13 0.000 46024.38
-!!CH+N2=HCN+N 3.120e+09 0.880 20131.93
-!!CH+N2(+M)=HCNN(+M) 3.100e+12 0.150 0.00
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!! LOW / 1.300e+25 -3.160 740.07 /
-!! TROE/ 0.667 235 2117 4536 /
-!!T-CH2+N2=HCN+NH 1.000e+13 0.000 74007.17
-!!S-CH2+N2=NH+HCN 1.000e+11 0.000 65006.21
-!!C+NO=CN+O 1.900e+13 0.000 0.00
-!!C+NO=CO+N 2.900e+13 0.000 0.00
-!!CH+NO=HCN+O 4.100e+13 0.000 0.00
-!!CH+NO=H+NCO 1.620e+13 0.000 0.00
-!!CH+NO=N+HCO 2.460e+13 0.000 0.00
-!!T-CH2+NO=H+HNCO 3.100e+17 -1.380 1270.12
-!!T-CH2+NO=OH+HCN 2.900e+14 -0.690 760.07
-!!T-CH2+NO=H+HCNO 3.800e+13 -0.360 580.05
-!!S-CH2+NO=H+HNCO 3.100e+17 -1.380 1270.12
-!!S-CH2+NO=OH+HCN 2.900e+14 -0.690 760.07
-!!S-CH2+NO=H+HCNO 3.800e+13 -0.360 580.05
-!!CH3+NO=HCN+H2O 9.600e+13 0.000 28802.82
-!!CH3+NO=H2CN+OH 1.000e+12 0.000 21752.10
-!!HCNN+O=CO+H+N2 2.200e+13 0.000 0.00
-!!HCNN+O=HCN+NO 2.000e+12 0.000 0.00
-!!HCNN+O2=O+HCO+N2 1.200e+13 0.000 0.00
-!!HCNN+OH=H+HCO+N2 1.200e+13 0.000 0.00
-!!HCNN+H=T-CH2+N2 1.000e+14 0.000 0.00
-!!HNCO+O=NH+CO2 9.800e+07 1.410 8500.81
-!!HNCO+O=HNO+CO 1.500e+08 1.570 44004.30
-!!HNCO+O=NCO+OH 2.200e+06 2.110 11401.10
-!!HNCO+H=NH2+CO 2.250e+07 1.700 3800.36
-!!HNCO+H=H2+NCO 1.050e+05 2.500 13301.29
-!!HNCO+OH=NCO+H2O 3.300e+07 1.500 3600.36
-!!HNCO+OH=NH2+CO2 3.300e+06 1.500 3600.36
-!!HNCO+M=NH+CO+M 1.180e+16 0.000 84728.25
-!!H2/2.00/ H2O/6.00/ CO/1.50/ CO2/2.00/ CH4/2.00/ C2H6/3.00/
-!!HCNO+H=H+HNCO 2.100e+15 -0.690 2850.29
-!!HCNO+H=OH+HCN 2.700e+11 0.180 2120.21
-!!HCNO+H=NH2+CO 1.700e+14 -0.750 2890.27
-!!HOCN+H=>H+HNCO 2.000e+07 2.000 2000.19
-!!HCCO+NO=HCNO+CO 9.000e+12 0.000 0.00
-!!CH3+N=H2CN+H 6.100e+14 -0.310 290.03
-!!CH3+N=HCN+H2 3.700e+12 0.150 -90.01
-!!NH3+H=NH2+H2 5.400e+05 2.400 9915.97
-!!NH3+OH=NH2+H2O 5.000e+07 1.600 955.09
-!!NH3+O=NH2+OH 9.400e+06 1.940 6460.61
-!!NH+CO2=HNO+CO 1.000e+13 0.000 14351.39
-!!CN+NO2=NCO+NO 6.160e+15 -0.752 345.03
-!!NCO+NO2=N2O+CO2 3.250e+12 0.000 -705.07
-!!N+CO2=NO+CO 3.000e+12 0.000 11301.10
-END
-
-
-
-
-
-
-
-
-
-
diff --git a/test/testdata/Chemkin_Mechs/ITV_PAH2.mech b/test/testdata/Chemkin_Mechs/ITV_PAH2.mech
deleted file mode 100644
index 57d752f78bf6a88bde83fd75e1e7f8b5a7d534e9..0000000000000000000000000000000000000000
--- a/test/testdata/Chemkin_Mechs/ITV_PAH2.mech
+++ /dev/null
@@ -1,607 +0,0 @@
-
-A1=A1-+H +5.5000e+38 -6.1800e+00 +1.3200e+05 !! decreases sL
-PLOG / +3.9500e-02 +1.35E+108 -2.5800e+01 +1.8200e+05 / !! TABLE 3 MILLER J.PHYS.CHEM.A 107 (2003) 7783-7799
-PLOG / +1.0000e+00 +6.32E+60 -1.2400e+01 +1.4800e+05 / !! TABLE 3 MILLER J.PHYS.CHEM.A 107 (2003) 7783-7799
-PLOG / +1.0000e+01 +5.50E+38 -6.1800e+00 +1.3200e+05 / !! TABLE 3 MILLER J.PHYS.CHEM.A 107 (2003) 7783-7799
-
-A1-(+M)=O-C6H4+H(+M) 4.300e+12 0.620 77301.63 !! ref. Wang et al. 2000
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 1.000e+84 -18.870 90100.38 /
- TROE/ 0.902 696 358 3856 /
-O-C6H4=C4H2+C2H2 1.17E+63 -1.43E+01 1.05E+05 !!
-PLOG/ 3.95E-02 3.96E+57 -1.30E+01 9.66E+04 / !! LYNCH ET AL., PROCI 35 (2015), 145-152
-PLOG/ 7.89E-02 1.42E+60 -1.36E+01 1.00E+05 / !!
-PLOG/ 1.58E-01 1.17E+63 -1.43E+01 1.05E+05 / !!
-PLOG/ 1.50E+00 1.70E+17 -0.005 9.44E+04 / !!
-N-C4H3+C2H2=O-C6H4+H 6.90E+46 -10.010 30100 !! MADDEN ET AL., JPCA, 101(1997), 6790-6797
-PLOG / 0.5 1.66E+28 -4.76 1.93E+04/ !!
-PLOG / 1 4.31E+32 -5.97 23665.17/ !!
-PLOG / 10 8.74E+18 -2.10 1.82E+04/ !!
-
-O-C6H4=C6H3+H 6.113e+10 1.082 1.089e+05 !! A*0.0001, reverse rate coefficient would be faster than the collision limit, G. Ghigo et al. Phys.Chem.Chem.Phys.,16 (2014) 16, 23944-23951.
-O-C6H4=>L-C6H4 1.281e+51 -9.124 1.351e+05 !! G. Ghigo et al. Phys.Chem.Chem.Phys.,16 (2014) 16, 23944-23951.
-C6H3=C6H2+H 2.300e+10 0.00 36044.00 !! C. Xu, et al. Proc. Combust. Inst. 31 (2007), 231-239.
-
-L-C6H4+H=O-C6H4+H +1.4000e+54 -1.1700e+01 +3.4500e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-L-C6H4+H=A1- +1.7000e+78 -1.9720e+01 +3.1400e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C6H3+H=L-C6H4 +3.4000e+43 -9.0100e+00 +1.2120e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-L-C6H4+H=C6H3+H2 +6.6500e+06 +2.5300e+00 +9.2400e+03 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-L-C6H4+OH=C6H3+H2O +3.1000e+06 +2.0000e+00 +4.3000e+02 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C6H3+H=C6H2+H2 +3.0000e+13 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C6H3+OH=C6H2+H2O +4.0000e+12 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C6H3+H=C4H2+C2H2 +2.8000e+23 -2.5500e+00 +1.0780e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-C4H4+C2H=L-C6H4+H +1.2000e+13 +0.0000e+00 +0.0000e+00 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-N-C4H3+C2H2=L-C6H4+H +2.5000e+14 -5.6000e-01 +1.0600e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-!!N-C4H3+C2H2=O-C6H4+H +6.9000e+46 -1.0010e+01 +3.0100e+04 !! ref. LASKIN ET AL. IJCK 32 589-614 2000
-!!I-C4H3+CH3=C5H6 +1.0000e+12 +0.0000e+00 +0.0000e+00 !! ref. ZIEGLER ET AL. J. ANAL.APPLY.PYROLYSIS 73 212-230(2005)
-
-
-!! H-abstraction from benzene
-A1+H=A1-+H2 1.170e+17 -0.700 20011.26 !! Baulch 2005, A*0.9
-A1+OH=A1-+H2O 1.389e+05 2.490 2364.70 !! Luna Pratali Maffai (pers. communication, 2021)
-A1+HO2=A1-+H2O2 5.500e+12 0.000 28900.00 !! ESTIMATED
-A1+CH3=A1-+CH4 3.800e+01 3.500 12950.00 !! Luna Pratali Maffai (pers. communication, 2021)
-A1+O2=A1-+HO2 1.040e+11 1.180 60525.20 !! Luna Pratali Maffai (pers. communication, 2021)
-
-A1OH+H=A1+OH 2.290e+08 1.510 6102.00 !! ref. Pratali Maffei et al. Phys. Chem. Chem. Phys., 2020,22, 20368-20387
-
-C6H4OH+H=A1OH 1.00e+14 0.000 0.000e+00 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+H=C6H4OH+H2 3.40e+14 0.000 1.600e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+O=C6H4OH+OH 2.00e+13 0.000 1.470e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+OH=C6H4OH+H2O 1.40e+13 0.000 4.600e+03 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+HO2=C6H4OH+H2O2 4.00e+11 0.000 2.890e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+CH3=C6H4OH+CH4 2.00e+12 0.000 1.500e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+O=OC6H4OH+H 1.60e+13 0.000 3.400e+03 !! DA COSTA ET AL. INT J CHEM KINET 35
-
-C6H4OH+O2=OC6H4OH+O 2.10e+13 0.000 6.100e+03 !! DA COSTA ET AL. INT J CHEM KINET 35
-OC6H4OH=C5H4OH+CO 7.40e+11 0.000 4.380e+04 !! DA COSTA ET AL. INT J CHEM KINET 35
-
-A1+O=A1O+H 4.76E+07 1.91 6209 !! ref. Cavalotti et al, J. Phys. Chem. Lett. 2020, 11, 22, 9621-9628
-!! PLOG /0.1 2.88E+08 1.68 6522 /
-!! PLOG /1 4.76E+07 1.91 6209 /
-!! PLOG /10 3.39E+08 1.66 6704 /
-!! PLOG /100 2.56E+09 1.41 7478 /
-PLOG /0.1 4.320E+08 1.68 6522 / !! A*1.5
-PLOG /1 7.140E+07 1.91 6209 / !! A*1.5
-PLOG /10 5.085E+08 1.66 6704 / !! A*1.5
-PLOG /100 3.840E+09 1.41 7478 / !! A*1.5
-A1+O=A1OH 2.48E+14 -0.78 3522 !! ref. Cavalotti et al, J. Phys. Chem. Lett. 2020, 11, 22, 9621-9628
-PLOG / 1 2.480E+14 -0.78 3522 /
-PLOG / 1 1.030E+48 -10.40 21217 /
-PLOG / 10 3.020E+17 -1.58 5066 /
-PLOG / 10 2.160E+36 -6.88 16364 /
-PLOG / 100 1.680E+17 -1.35 5515 /
-PLOG / 100 6.000E+38 -7.60 18628 /
-A1+O=C5H6+CO 1.45E+32 -5.44 24217 !! ref. Cavalotti et al, J. Phys. Chem. Lett. 2020, 11, 22, 9621-9628
-PLOG / 0.1 6.29E+18 -1.77 11232 /
-PLOG / 1 1.45E+32 -5.44 24217 /
-PLOG / 10 8.16E+34 -6.05 33005 /
-PLOG / 100 2.89E+49 -9.85 55232 /
-
-A1+O=A1-+OH 2.000e+13 0.000 14700.00 !! ref. EMDEE ET AL. J. PHYS. CHEM. 1992, 96, 2151-2161
-A1-+O=A1O 1.000e+14 0.000 0.00
-
-A1-+OH=A1O+H 1.000e+13 0.000 0.00
-A1-+HO2=A1O+OH 3.000e+13 0.000 0.00
-
-A1O+O=>A1-+O2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.431583301E+26 -3.7011 2.041467E+04 /
-PLOG / 0.01 6.734560012E+13 -0.29077 1.024390E+04 / !! between 500-2500K
-PLOG / 0.0394737 6.070920100E+26 -3.8864 2.093731E+04 /
-PLOG / 0.0394737 2.066437380E+14 -0.41470 1.064075E+04 / !! between 500-2500K
-PLOG / 0.1 8.705606683E+27 -4.2298 2.189316E+04 /
-PLOG / 0.1 1.432607065E+15 -0.63068 1.132475E+04 / !! between 500-2500K
-PLOG / 1 9.755868031E+21 -2.479 1.661909E+04 /
-PLOG / 1 8.190111434E+04 2.0574 6.705661E+03 / !! between 500-2500K
-PLOG / 10 3.673505864E+36 -6.5938 2.789455E+04 /
-PLOG / 10 4.179365687E+12 0.15425 1.313331E+04 / !! between 500-2500K
-PLOG / 100 3.149579617E+43 -8.3238 3.802339E+04 /
-PLOG / 100 1.385092375E+13 2.31E-02 1.556229E+04 / !! between 500-2500K
-
-A1O+O=OC6H4O+H 1.0 1.0 1.0 !! ortho-Benzoquinone, o-benzoquinone !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 2.018139811E+11 0.21056 3.556520E+03 /
-PLOG / 0.01 1.885110722E+09 0.85975 -3.045011E+02 / !! between 500-2000K
-PLOG / 0.0394737 4.046878591E+09 0.75016 1.919531E+02 /
-PLOG / 0.0394737 5.233240320E+08 0.94318 1.597702E+02 / !! between 500-2000K
-PLOG / 0.1 1.271996571E+15 -0.86940 2.626702E+03 /
-PLOG / 0.1 8.408715143E+12 -3.7467E-02 7.635082E+03 / !! between 500-2000K
-PLOG / 1 1.162273167E+43 -9.1143 1.985249E+04 /
-PLOG / 1 9.876310846E+11 0.18946 3.460935E+03 / !! between 500-2250K
-PLOG / 10 9.575203808E+37 -7.1342 2.347896E+04 /
-PLOG / 10 5.552413781E+07 1.4067 3.324016E+03 / !! between 500-2500K
-PLOG / 100 3.480797359E+34 -5.8395 2.856822E+04 /
-PLOG / 100 1.053874633E+06 1.7921 4.050145E+03 / !! between 500-2500K
-DUPLICATE
-
-A1O+O=OC6H4O+H 1.0 1.0 1.0 !! para-Benzoquinone !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 6.529205012E+11 0.17091 -2.767794E+02 /
-PLOG / 0.01 1.957376411E+09 0.89955 -7.871163E+02 / !! between 500-2000K
-PLOG / 0.0394737 6.323247798E+11 0.17978 -3.476038E+02 /
-PLOG / 0.0394737 2.131837829E+09 0.8877 -5.250423E+02 / !! between 500-2000K
-PLOG / 0.1 2.396812022E+13 -0.27844 8.702813E+02 /
-PLOG / 0.1 4.872694753E+07 1.3538 -2.139238E+03 / !! between 500-2000K
-PLOG / 1 8.852546917E+11 0.11564 -3.242143E+02 /
-PLOG / 1 4.233564954E+09 0.82239 -4.721228E+02 / !! between 500-2250K
-PLOG / 10 6.503912021E+11 0.17083 -2.768589E+02 /
-PLOG / 10 1.957195747E+09 0.89958 -7.865997E+02 / !! between 500-2500K
-PLOG / 100 5.245043716E+12 -0.20209 -1.852562E+02 /
-PLOG / 100 1.987306451E+10 0.67279 -3.485577E+02 / !! between 500-2500K
-DUPLICATE
-
-A1O+O=C5H4O+HCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.875716183E+17 -1.3246 3.006459E+03 /
-PLOG / 0.01 3.215281173E+11 0.25912 -1.301328E+03 / !! between 500-2500K
-PLOG / 0.0394737 7.467454542E+70 -16.717 4.606963E+04 /
-PLOG / 0.0394737 4.894916453E+14 -0.53251 8.609215E+02 / !! between 500-2500K
-PLOG / 0.1 1.742747315E+18 -1.6831 2.127116E+03 /
-PLOG / 0.1 1.333181521E+15 -0.64811 3.405094E+03 / !! between 500-2500K
-PLOG / 1 1.409180938E+22 -2.7071 6.019078E+03 /
-PLOG / 1 1.240560997E+09 0.9799 -1.746981E+03 / !! between 500-2500K
-PLOG / 10 5.221196039E+42 -8.6761 2.147584E+04 /
-PLOG / 10 1.566419033E+16 -0.92048 3.185905E+03 / !! between 500-2500K
-PLOG / 100 5.781255130E+34 -6.093 1.932051E+04 /
-PLOG / 100 5.757467674E+13 -0.22422 4.435665E+03 / !! between 500-2500K
-
-A1O+O=C6H5OO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 4.938697416E+63 -17.508 1.125519E+04 /
-PLOG / 0.01 2.028497894E+34 -7.501 1.311026E+04 / !! between 500-900K
-PLOG / 0.0394737 4.558760555E+82 -22.935 2.069685E+04 /
-PLOG / 0.0394737 4.263675658E+42 -10.722 4.233565E+03 / !! between 500-900K
-PLOG / 0.1 4.707928982E+76 -20.436 1.941132E+04 /
-PLOG / 0.1 9.074161697E+36 -8.8236 2.607227E+03 / !! between 500-1000K
-PLOG / 1 8.370775656E+63 -16.109 1.890339E+04 /
-PLOG / 1 1.186361730E+48 -12.074 7.192529E+03 / !! between 500-1125K
-PLOG / 10 9.635425216E+59 -14.321 2.261849E+04 /
-PLOG / 10 1.361003812E+41 -9.3125 7.807970E+03 / !! between 500-1375K
-PLOG / 100 4.269697799E+53 -11.993 2.475674E+04 /
-PLOG / 100 1.138184604E+31 -5.9369 5.526249E+03 / !! between 500-1650K
-
-A1O+O=C5H4OHCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977,
-PLOG / 0.01 9.142211888E+24 -7.9524 -2.522174E+04 / !! k exceeds the collision limit by up to a factor of 5 for T <= 500 K and p <= 0.01 atm
-PLOG / 0.01 7.604759352E+13 -4.5354 -2.915047E+04 / !! between 500-1000K
-PLOG / 0.0394737 4.239587095E-46 6.7735 -9.672575E+04 /
-PLOG / 0.0394737 6.494878810E+173 -50.683 6.540524E+04 / !! between 500-1250K
-!! !!PLOG / 0.1 5.383372290E-69 20.882 -5.854338E+04 / !! neg. E !! between 500-1250K
-PLOG / 1 5.767645091E+169 -51.817 3.955355E+04 /
-PLOG / 1 2.559409823E+80 -21.554 2.841321E+04 / !! between 500-1375K
-PLOG / 10 1.830730791E+51 -12.453 1.238055E+04 /
-PLOG / 10 6.443690613E+39 -9.6039 5.094228E+03 / !! between 500-1650K
-PLOG / 100 3.257978151E+44 -9.8067 1.293002E+04 / !! between 500-1800K
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!! minor bimolecular channels !!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-A1O+O=C5H5+CO2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 0.01 -6.732753370E-02 3.0594 -1.656444E+04 / !! neg. A
-!! PLOG / 0.01 4.024114899E-12 6.2457 -2.035108E+04 / !! neg. A !! between 500-2500K
-PLOG / 0.0394737 2.974937535E-05 4.394 -1.202484E+04 / !! between 500-2500K
-PLOG / 0.1 3.664111324E+14 -0.93235 1.876011E+03 / !! between 500-2500K
-PLOG / 1 3.077313928E+53 -12.957 1.778300E+04 /
-PLOG / 1 6.082362168E+17 -1.7809 5.628193E+03 / !! between 500-2500K
-PLOG / 10 3.691572286E+42 -9.0942 2.256682E+04 /
-PLOG / 10 8.239492988E+12 -0.45194 1.566979E+03 / !! between 500-2500K
-PLOG / 100 4.376229469E+26 -4.3004 1.417163E+04 /
-PLOG / 100 2.029401215E+11 -0.026891 1.594542E+03 / !! between 500-2500K
-
-A1O+O=CC5H5O+CO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 5.265759881E+11 3.83E-02 6.173087E+03 /
-PLOG / 0.01 5.908201857E+06 1.3749 -8.651344E+02 / !! between 500-2500K
-PLOG / 0.0394737 1.394547136E+14 -0.61920 9.799160E+03 /
-PLOG / 0.0394737 4.552738415E+07 1.1511 -1.337575E+02 / !! between 500-2500K
-PLOG / 0.1 2.944164396E+11 0.19266 7.378533E+03 /
-PLOG / 0.1 1.969962685E+10 0.34213 1.028523E+03 / !! between 500-2500K
-PLOG / 1 5.799321552E+08 0.90961 1.499970E+03 /
-PLOG / 1 1.354981671E-20 8.3127 -1.648296E+04 / !! between 500-2500K
-PLOG / 10 1.985560030E+24 -3.568 1.410784E+04 /
-PLOG / 10 2.360679178E+06 1.5671 5.341835E+02 / !! between 500-2500K
-PLOG / 100 4.335941347E+20 -2.3382 1.420899E+04 /
-PLOG / 100 2.149904251E+06 1.5243 1.319094E+03 / !! between 500-2500K
-
-A1O+O=C2H3CHO+HC3O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.784179643E-04 4.3852 1.345723E+04 /
-PLOG / 0.01 4.108003319E-13 6.4345 2.821847E+03 / !! between 500-2500K
-PLOG / 0.0394737 5.516280936E-04 4.2523 1.402021E+04 /
-PLOG / 0.0394737 1.258627419E-12 6.3172 3.250886E+03 / !! between 500-2500K
-PLOG / 0.1 2.108231037E-03 4.0941 1.471394E+04 /
-PLOG / 0.1 5.162721052E-12 6.1712 3.836718E+03 / !! between 500-2500K
-PLOG / 1 4.902022579E+01 2.9136 2.026960E+04 /
-PLOG / 1 1.595867301E-08 5.3188 7.213991E+03 / !! between 500-2500K
-PLOG / 10 1.300782404E-03 4.0954 1.264346E+04 /
-PLOG / 10 1.896974339E+20 -2.0266 4.566622E+04 / !! between 500-2500K
-PLOG / 100 2.547365541E+09 0.74958 2.444474E+04 /
-PLOG / 100 1.547690175E-18 8.2792 7.663301E+03 / !! between 500-2500K
-
-
-A1O+O=CH2CO+H3C4O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 3.568539950E+18 -1.4767 2.055775E+04 /
-PLOG / 0.01 1.672288268E+04 2.105 5.645680E+03 / !! between 500-2500K
-PLOG / 0.0394737 5.967941493E+18 -1.5373 2.079820E+04 /
-PLOG / 0.0394737 4.902022579E+04 1.9846 6.043720E+03 / !! between 500-2500K
-PLOG / 0.1 1.124213237E+19 -1.612 2.110225E+04 /
-PLOG / 0.1 2.289497474E+05 1.8111 6.624782E+03 / !! between 500-2500K
-PLOG / 1 1.878907917E+19 -1.6691 2.144206E+04 /
-PLOG / 1 2.619631231E+08 0.98143 9.398538E+03 / !! between 500-2500K
-PLOG / 10 1.486264340E+25 -3.2764 2.693870E+04 /
-PLOG / 10 2.023439295E+04 2.2642 1.013778E+04 / !! between 500-2500K
-PLOG / 100 1.210450293E+34 -5.5488 3.992118E+04 /
-PLOG / 100 1.186361730E+03 2.6211 1.284656E+04 / !! between 500-2500K
-
-A1O+O=CC4H4O+HCCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.195033612E+13 -0.34012 6.976916E+03 /
-PLOG / 0.01 9.915454761E+06 1.2798 -4.149704E+02 / !! between 500-2500K
-PLOG / 0.0394737 6.082362168E+15 -1.1285 9.840296E+03 /
-PLOG / 0.0394737 2.493166275E+07 1.2144 1.731739E+02 / !! between 500-2500K
-PLOG / 0.1 5.645154748E+13 -0.53693 8.694467E+03 /
-PLOG / 0.1 2.793189327E+08 0.91257 8.254299E+02 / !! between 500-2500K
-PLOG / 1 1.662110850E+10 0.49051 2.983606E+03 /
-PLOG / 1 2.920738269E-04 3.9246 -6.487465E+03 / !! between 500-2500K
-PLOG / 10 3.346021849E+24 -3.6173 1.458120E+04 /
-PLOG / 10 5.064620379E+06 1.4576 1.217011E+03 / !! between 500-2500K
-PLOG / 100 4.167321406E+22 -2.9107 1.594363E+04 /
-PLOG / 100 1.806642228E+08 1.0079 3.749082E+03 / !! between 500-2500K
-
-A1-+O2=>A1O+O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 0.01 3.800151484E+21 -2.5114 1.209400E+04 /
-!! PLOG / 0.01 2.629627984E+09 0.83446 1.933541E+03 / !! between 500-2500K
-!! PLOG / 0.0394737 1.445313782E+22 -2.6824 1.258245E+04 /
-!! PLOG / 0.0394737 7.768561580E+09 0.71584 2.323055E+03 / !! between 500-2500K
-!! PLOG / 0.1 1.623087378E+23 -2.9938 1.346299E+04 /
-!! PLOG / 0.1 5.059561781E+10 0.50764 2.996324E+03 / !! between 500-2500K
-!! PLOG / 1 1.294760263E+18 -1.5026 8.775148E+03 /
-!! PLOG / 1 2.505210556E+05 1.8705 1.088994E+03 / !! between 500-2500K
-!! PLOG / 10 8.009447211E+31 -5.3836 1.952638E+04 /
-!! PLOG / 10 1.077963196E+08 1.3339 4.746465E+03 / !! between 500-2500K
-!! PLOG / 100 1.017741788E+39 -7.1645 2.974067E+04 /
-!! PLOG / 100 4.992354690E+08 1.1622 7.255524E+03 / !! between 500-2500K
-
-PLOG / 0.01 7.60030296800E+21 -2.5114 1.209400E+04 / !! A*2
-PLOG / 0.01 5.25925596800E+09 0.83446 1.933541E+03 / !! A*2 !! between 500-2500K
-PLOG / 0.0394737 2.89062756400E+22 -2.6824 1.258245E+04 / !! A*2
-PLOG / 0.0394737 1.55371231600E+10 0.71584 2.323055E+03 / !! A*2 !! between 500-2500K
-PLOG / 0.1 3.24617475600E+23 -2.9938 1.346299E+04 / !! A*2
-PLOG / 0.1 1.01191235620E+11 0.50764 2.996324E+03 / !! A*2 !! between 500-2500K
-PLOG / 1 2.58952052600E+18 -1.5026 8.775148E+03 / !! A*2
-PLOG / 1 5.01042111200E+05 1.8705 1.088994E+03 / !! A*2 !! between 500-2500K
-PLOG / 10 1.60188944220E+32 -5.3836 1.952638E+04 / !! A*2
-PLOG / 10 2.15592639200E+08 1.3339 4.746465E+03 / !! A*2 !! between 500-2500K
-PLOG / 100 2.03548357600E+39 -7.1645 2.974067E+04 / !! A*2
-PLOG / 100 9.98470938000E+08 1.1622 7.255524E+03 / !! A*2 !! between 500-2500K
-
-A1-+O2=C5H4O+HCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 3.818759898E+33 -6.1968 1.432663E+04 / !! A*0.8
-PLOG / 0.01 5.010421112E+17 -1.6239 1.715524E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 0.0394737 1.642839999E+35 -6.6723 1.562548E+04 / !! A*0.8
-PLOG / 0.0394737 1.059896774E+18 -1.7091 1.952599E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 0.1 2.271214254E+41 -8.4526 2.043653E+04 / !! A*0.8
-PLOG / 0.1 8.360176688E+18 -1.947 2.619349E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 1 2.018621582E+36 -7.1422 1.315120E+04 / !! A*0.8
-PLOG / 1 4.745446919E+20 -2.4057 4.885173E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 10 8.671882696E+42 -8.713 2.097705E+04 / !! A*0.8
-PLOG / 10 4.914066860E+17 -1.5345 5.665950E+03 / !! A*0.8 !! between 500-2500K
-PLOG / 100 1.560938885E+48 -9.8727 3.196834E+04 / !! A*0.8
-PLOG / 100 1.618751436E+18 -1.6355 1.029338E+04 / !! A*0.8 !! between 500-2500K
-
-!! PLOG / 0.01 4.773449873E+33 -6.1968 1.432663E+04 /
-!! PLOG / 0.01 6.263026390E+17 -1.6239 1.715524E+03 / !! between 500-2500K
-!! PLOG / 0.0394737 2.053549999E+35 -6.6723 1.562548E+04 /
-!! PLOG / 0.0394737 1.324870967E+18 -1.7091 1.952599E+03 / !! between 500-2500K
-!! PLOG / 0.1 2.839017818E+41 -8.4526 2.043653E+04 /
-!! PLOG / 0.1 1.045022086E+19 -1.947 2.619349E+03 / !! between 500-2500K
-!! PLOG / 1 2.523276978E+36 -7.1422 1.315120E+04 /
-!! PLOG / 1 5.931808649E+20 -2.4057 4.885173E+03 / !! between 500-2500K
-!! PLOG / 10 1.083985337E+43 -8.713 2.097705E+04 /
-!! PLOG / 10 6.142583575E+17 -1.5345 5.665950E+03 / !! between 500-2500K
-!! PLOG / 100 1.951173606E+48 -9.8727 3.196834E+04 /
-!! PLOG / 100 2.023439295E+18 -1.6355 1.029338E+04 / !! between 500-2500K
-
-A1-+O2=C6H5OO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 1 1.090007478E+62 -15.738 1.638758E+04 /
-PLOG / 1 2.637697653E+49 -13.531 2.356838E+03 / !! between 500-1125K
-PLOG / 10 8.430997064E+60 -14.671 2.171232E+04 /
-PLOG / 10 1.704265835E+44 -10.291 8.801379E+03 / !! between 500-1375K
-PLOG / 100 1.276693841E+56 -12.702 2.531514E+04 /
-PLOG / 100 5.979985775E+35 -7.2969 7.758488E+03 / !! between 500-1650K
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!! minor bimolecular channels !!
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-A1-+O2=C5H5+CO2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.426645146E+18 -2.1225 3.097473E+03 /
-PLOG / 0.01 4.369785778E-62 19.324 -4.834698E+04 / !! between 500-2500K
-!! PLOG / 0.0394737 -1.017741788E+06 2.1385 1.464976E+04 / !! neg. A
-!! PLOG / 0.0394737 1.403158797E-22 9.4348 -2.071673E+04 / !! neg. A !! between 500-2500K
-PLOG / 0.1 1.027015885E+13 -0.69528 -8.419834E+02 / !! between 500-2500K
-PLOG / 1 1.613933724E+21 -2.9608 5.667142E+03 / !! between 500-2500K
-PLOG / 10 3.847786617E+27 -4.6758 1.208704E+04 /
-PLOG / 10 1.385092375E+13 -4.3578 -1.879648E+04 / !! between 500-2500K
-PLOG / 100 2.553387682E+34 -6.4208 2.196470E+04 /
-PLOG / 100 1.505535190E+01 2.121 -4.654855E+03 / !! between 500-2500K
-
-A1-+O2=CC5H5O+CO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 5.251848735E+23 -3.6151 1.175697E+04 /
-PLOG / 0.01 2.815170141E+10 0.18348 4.758190E+02 / !! between 500-2500K
-PLOG / 0.0394737 1.688186719E+25 -4.0546 1.301567E+04 /
-PLOG / 0.0394737 6.202804983E+10 9.55E-02 7.505913E+02 / !! between 500-2500K
-PLOG / 0.1 2.561457351E+30 -5.5553 1.731322E+04 /
-PLOG / 0.1 4.004783827E+11 -0.11527 1.395403E+03 / !! between 500-2500K
-PLOG / 1 1.156251026E+35 -7.2325 1.474991E+04 /
-PLOG / 1 2.879908154E+14 -0.87416 4.240321E+03 / !! between 500-2500K
-PLOG / 10 2.095704984E+35 -6.8074 1.945484E+04 /
-PLOG / 10 2.685874779E+10 0.28464 4.357964E+03 / !! between 500-2500K
-PLOG / 100 5.486170232E+38 -7.4643 2.853245E+04 /
-PLOG / 100 1.487468768E+09 0.63555 6.691552E+03 / !! between 500-2500K
-
-A1-+O2=OC6H4O+H 1.0 1.0 1.0 !! ortho-Benzoquinone, o-benzoquinone !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.206415458E+28 -5.1209 1.385785E+04 /
-PLOG / 0.01 4.261146359E+11 -0.35358 8.300203E+02 / !! between 500-2500K
-PLOG / 0.0394737 2.065594281E+17 -1.9796 5.470607E+03 /
-PLOG / 0.0394737 2.589942077E+10 -0.093636 -9.314081E+01 / !! between 500-2500K
-PLOG / 0.1 2.696293082E+59 -14.107 3.783262E+04 /
-PLOG / 0.1 3.887532746E+13 -0.87793 2.295433E+03 / !! between 500-2500K
-PLOG / 1 3.137414893E+24 -3.9632 9.988145E+03 /
-PLOG / 1 3.083336069E+31 -5.4525 3.329183E+04 / !! between 500-2500K
-PLOG / 10 4.769535482E+48 -10.702 3.046203E+04 /
-PLOG / 10 9.394539586E+15 -1.3941 1.035240E+04 / !! between 500-2500K
-PLOG / 100 5.028487535E+47 -9.9569 4.101614E+04 /
-PLOG / 100 2.264686254E+11 -0.12784 1.302660E+04 / !! between 500-2500K
-
-A1-+O2=C2H3CHO+HC3O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 1.113192719E-02 3.5835 1.050144E+04 /
-PLOG / 0.01 5.026138900E-10 5.2771 1.179572E+03 / !! between 500-2500K
-PLOG / 0.0394737 1.565756598E-02 3.5433 1.068963E+04 /
-PLOG / 0.0394737 1.011719648E-09 5.2041 1.465393E+03 / !! between 500-2500K
-PLOG / 0.1 2.997881892E-02 3.4661 1.105270E+04 /
-PLOG / 0.1 3.269721326E-09 5.0833 1.965575E+03 / !! between 500-2500K
-PLOG / 1 2.860516861E+02 2.3609 1.642235E+04 /
-PLOG / 1 7.467454542E-06 4.3347 5.813401E+03 / !! between 500-2500K
-PLOG / 10 5.076664661E+41 -9.5115 3.355414E+04 /
-PLOG / 10 1.090007478E+00 3.0644 1.236923E+04 / !! between 500-2500K
-PLOG / 100 2.426922726E+10 0.32015 2.403736E+04 / !! between 500-2500K
-
-A1-+O2=CH2CO+H3C4O 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 4.274816618E+20 -2.3297 1.846938E+04 /
-PLOG / 0.01 3.314405610E+07 0.92629 4.636970E+03 / !! between 500-2500K
-PLOG / 0.0394737 6.263026390E+20 -2.3746 1.865121E+04 /
-PLOG / 0.0394737 8.069668618E+07 0.82742 4.975392E+03 / !! between 500-2500K
-PLOG / 0.1 1.219844832E+21 -2.4536 1.897453E+04 /
-PLOG / 0.1 3.860011563E+08 0.65314 5.583679E+03 / !! between 500-2500K
-PLOG / 1 1.782553665E+22 -2.772 2.039082E+04 /
-PLOG / 1 7.973916580E+12 -0.45774 9.770346E+03 / !! between 500-2500K
-PLOG / 10 7.949225803E+30 -5.1669 2.748121E+04 /
-PLOG / 10 7.527675950E+08 0.86123 1.211943E+04 / !! between 500-2500K
-PLOG / 100 3.318199559E+41 -7.8296 4.370285E+04 /
-PLOG / 100 3.492841641E+09 0.64287 1.749922E+04 / !! between 500-2500K
-
-A1-+O2=CC4H4O+HCCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 0.01 5.079916617E+23 -3.5976 1.191356E+04 /
-PLOG / 0.01 3.274117488E+10 0.13671 7.333423E+02 / !! between 500-2500K
-PLOG / 0.0394737 6.666509821E+24 -3.9242 1.285013E+04 /
-PLOG / 0.0394737 7.648118765E+10 4.30E-02 1.030968E+03 / !! between 500-2500K
-PLOG / 0.1 1.090609692E+28 -4.8602 1.553526E+04 /
-PLOG / 0.1 5.133935219E+11 -0.17158 1.697698E+03 / !! between 500-2500K
-PLOG / 1 2.848472579E+21 -3.0072 8.379891E+03 /
-PLOG / 1 8.798949864E+11 -0.22438 3.306330E+03 / !! between 500-2500K
-PLOG / 10 1.632000146E+35 -6.7766 1.978711E+04 /
-PLOG / 10 3.480797359E+10 0.23198 4.741696E+03 / !! between 500-2500K
-PLOG / 100 2.487144134E+41 -8.2251 3.083165E+04 /
-PLOG / 100 1.288738123E+11 0.10989 8.709371E+03 / !! between 500-2500K
-
-C6H5OO=C5H4O+HCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 1 2.15E+49 -11.186 3.927136E+04 /
-PLOG / 1 7.83E+35 -8.396 2.644388E+04 / !! between 500-1125K
-PLOG / 10 1.26E+82 -20.429 6.329283E+04 /
-PLOG / 10 7.90E+32 -6.0141 3.509423E+04 / !! between 500-1375K
-PLOG / 100 1.45E+50 -10.509 5.322957E+04 /
-PLOG / 100 3.30E+28 -4.8369 3.586726E+04 / !! between 500-1650K
-
-C6H5OO=C5H4OHCO 1.78E+94 -25.01 5.728945E+04
-!!PLOG / 1 -1.72E+85 -22.105 6.253967E+04 / !! negative A
-!!PLOG / 1 3.35E+55 -14.057 3.572219E+04 / !! negative A !! between 500-1000K
-!!PLOG / 10 1.78E+94 -25.01 5.728945E+04 / !! negative A !! between 600-1375K
-!!PLOG / 100 -3.75E+38 -8.4959 2.542245E+04 / !! negative A
-!!PLOG / 100 2.56E+26 -4.6926 2.105257E+04 / !! negative A !! between 500-1650K
-
-!! not relevant
-!! C6H5OO=OXEPINOXY-2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 1 0.173E+152 -43.709 7.458816E+04 / !! between 500-1125K
-!! PLOG / 10 5.38E+60 -17.848 2.273772E+04 /
-!! PLOG / 10 1.16E+88 -23.264 5.690790E+04 / !! between 500-1250K
-!! !! PLOG / 100 8.17E+08 -7.6799 -3.369523E+04 /
-!! !! PLOG / 100 3.21E+40 -8.7161 3.475641E+04 / !! between 500-1500K
-
-C5H4OHCO=>C5H4O+HCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 1 1.30E+84 -20.729 7.565331E+04 /
-PLOG / 1 1.45E+41 -8.4829 4.840858E+04 / !! between 500-1375K
-PLOG / 10 8.12E+70 -16.496 7.258107E+04 /
-PLOG / 10 7.02E+34 -6.4199 4.667573E+04 / !! between 500-1650K
-PLOG / 100 6.81E+55 -11.859 6.710629E+04 /
-PLOG / 100 3.19E+30 -5.0181 4.539596E+04 / !! between 500-180K
-
-C5H4OHCO=C5H5+CO2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-PLOG / 1 2.65E+66 -16.093 6.223960E+04 /
-PLOG / 1 8.23E+49 -11.775 4.958302E+04 / !! between 500-1375K
-PLOG / 10 9.86E+59 -13.873 6.330276E+04 /
-PLOG / 10 1.2043E+110 -30.867 7.156759E+04 / !! between 500-1650K
-PLOG / 100 7.769E+104 -26.56 9.806116E+04 /
-PLOG / 100 4.70E+31 -5.4605 5.223794E+04 / !! between 500-1800K
-
-!! not relevant
-!! C5H4OHCO=>OXEPINOXY-2 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 1 1.43E+62 -15.222 4.663996E+04 /
-!! PLOG / 1 2.60E+42 -16.57 -5.662969E+03 / !! between 500-1125K
-!! PLOG / 10 2.767E+139 -37.781 9.099263E+04 /
-!! PLOG / 10 5.07E+39 -8.2166 3.867917E+04 / !! between 500-1250K
-!! PLOG / 100 1.71E+41 -8.3187 4.269732E+04 / !! between 500-1500K
-!!
-!! OXEPINOXY-2=>C5H4OHCO 1.0 1.0 1.0 !! Morozov et al., J. Phys. Chem. A 2021, 125, 18, 3965-3977
-!! PLOG / 1 1.00E+63 -15.17 4.675124E+04 /
-!! PLOG / 1 6.78E+42 -16.387 -5.794324E+03 / !! between 500-1125K
-!! PLOG / 10 2.75E+62 -14.556 5.067202E+04 /
-!! PLOG / 10 6.15E+43 -9.7741 3.656477E+04 / !! between 500-1250K
-
-CC5H5O=>C4H4+H+CO +2.57000e+20 -2.06000e+00 +2.20401e+04 !! ref. FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116(13), PP 3325 3346
-PLOG / +1.0000e-03 +3.00000e+15 -2.31000e+00 +1.46679e+04 /
-PLOG / +1.0000e-02 +1.50000e+22 -3.96000e+00 +1.82830e+04 /
-PLOG / +1.0000e-01 +1.95000e+23 -3.99000e+00 +1.91433e+04 /
-PLOG / +1.00000e+00 +1.15000e+25 -4.24000e+00 +2.03112e+04 /
-PLOG / +1.00000e+01 +1.76000e+28 -4.89000e+00 +2.27652e+04 /
-PLOG / +1.00000e+02 +1.41000e+27 -4.28000e+00 +2.37706e+04 /
-PLOG / +1.00000e+03 +2.57000e+20 -2.06000e+00 +2.20401e+04 /
-
-CC4H4O+OH=C2H3CHO+HCO 2.7000e+12 +0.0 -1.04E+3
-CC4H4O(+M)=C2H2+CH2CO(+M) 9.00E+14 0.0 8.23E+04
-LOW/ 6.5940E+085 -19.340 1.0252E+05/
-TROE/ 1.5622E-01 6.4721E+02 6.4721E+02 4.6875E+03/
-
-C4D13KET=C5H6+CO 7.990E+65 -15.948 70413.0 !! SIRJEAN JPCA 116 (2012) 6675-6684 [SEE SIRJEAN JPCA 117 (2013) 1371-1392 FOR P TABLES]
-PLOG / 1.00E+00 7.990E+65 -15.948 70413.0 /
-PLOG / 1.00E+01 1.830E+62 -14.493 73465.0 /
-PLOG / 1.00E+02 2.150E+11 0.231 42201.0 / !HPL
-
-C2H3+H3C4O=C4D13KET 1.000E+13 0.000 0.0 !! ESTIMATE
-HCCO+N-C4H5=C4D13KET 1.000E+13 0.000 0.0 !! ESTIMATE
-C2H2+HCCO=H3C4O 1.000E+13 0.000 0.0 !! ESTIMATE
-
-C4D13KET+H=CVCCJCVC+CO 1.000E+13 0.000 0.0 !! ESTIMATE
-
-H3C4O+O2=C2H3CO+CO+O 2.453E+12 0.000 1041.2 !! FIT TO ARAMCO2.0 C2H3+O2=CH2CHO+O AT 1ATM GOLDSMITH JPCA 119 (2015) 7766-7779
-H3C4O+O2=OVCCVCVO+H+CO 2.131E+11 0.000 -1537.1 !! FIT TO ARAMCO2.0 C2H3+O2=>CH2O+H+CO AT 1ATM GOLDSMITH JPCA 119 (2015) 7766-7779
-H3C4O+O2=OVCCVCVO+HCO 1.825E+11 0.000 -1537.1 !! FIT TO ARAMCO2.0 C2H3+O2=CH2O+HCO AT 1ATM GOLDSMITH JPCA 119 (2015) 7766-7779
-
-OVCCVCVO+O2=HCCO+CO+HO2 1.000E+13 0.000 40700.0 !! DH298K=KCAL/MOL, A=DEG*1E13
-OVCCVCVO+H=HCCO+CO+H2 1.340E+13 0.000 3300.0 !! AS C2H3HO+H=C2H3CO+H2 ARAMCO2.0
-OVCCVCVO+O=HCCO+CO+OH 5.940E+12 0.000 1868.0 !! AS C2H3HO+O=C2H3CO+OH ARAMCO2.0
-OVCCVCVO+OH=HCCO+CO+H2O 9.240E+06 1.500 -962.0 !! AS C2H3HO+OH=C2H3CO+H2O ARAMCO2.0
-OVCCVCVO+HO2=HCCO+CO+H2O2 3.010E+12 0.000 11920.0 !! AS C2H3HO+HO2=C2H3CO+H2O2 ARAMCO2.0
-OVCCVCVO+CH3=HCCO+CO+CH4 2.608E+06 1.780 5911.0 !! AS C2H3HO+CH3=C2H3CO+CH4 ARAMCO2.0
-OVCCVCVO+CH3O2=HCCO+CO+CH3O2H 1.505E+12 0.000 11920.0 !! A/2 AS OVCCVCVO+HO2=>HCCO+CO+H2O2
-
-HC3O+H=CH2CCO +4.350e+23 -3.200e+00 +3.255e+03 !! analogy C3H3+H=A-C3H4
-PLOG / +3.950e-02 +1.700e+36 -7.410e+00 +6.337e+03 /
-PLOG / +1.000e+00 +1.580e+29 -5.000e+00 +4.711e+03 /
-PLOG / +1.000e+01 +4.350e+24 -3.200e+00 +3.255e+03 /
-HC3O+O2=>CO2+HCCO 2.400e+11 0.000 -853.97 !! analogy HCCO+O2=>CO2+HCO
-C2H+CO(+M)=HC3O(+M) 5.000e+13 0.000 0.00 !! analogy CH+CO(+M)=HCCO(+M)
-AR/0.70/ H2/2.00/ H2O/12.00/ CO/1.75/ CO2/3.60/ CH4/2.00/ C2H6/3.00/
- LOW / 2.690e+28 -3.740 1935.95 /
- TROE/ 0.5757 237 1652 5069 /
-HC3O+H=C2H2+CO 1.000e+14 0.000 0.00 !! HCCO+H=S-CH2+CO
-HC3O+O=CH+2CO 1.000e+14 0.000 0.00 !! HCCO+O=H+2CO
-HC3O+CH=C3H2+CO 5.000e+13 0.000 0.00 !! HCCO+CH=C2H2+CO
-HC3O+T-CH2=C3H3+CO 3.000e+13 0.000 0.00 !! HCCO+T-CH2=C2H3+CO
-HC3O+CH3=A-C3H4+CO 5.000e+13 0.000 0.00 !! HCCO+CH3=C2H4+CO
-HC3O+OH=HCCO+HCO 1.000e+13 0.000 0.00 !! HCCO+OH=2HCO
-
-
-A1OH=>C5H6+CO 6.590E+15 -0.610 74118.07 !! ref. Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 5.18E+43 -8.95 91458.57 / ! Trange 300-2100 R2log 0.99927 Sres_log 10.85
-PLOG/ 0.01 8.03E+34 -6.20 90324.72 / ! Trange 300-2300 R2log 0.99897 Sres_log 17.7048
-PLOG/ 0.1 1.44E+24 -2.97 88025.83 / ! Trange 300-2500 R2log 0.99882 Sres_log 23.1411
-PLOG/ 1 1.40E+09 1.45 83601.19 / ! Trange 300-2500 R2log 0.99917 Sres_log 17.2609
-PLOG/ 10 8.25E-01 4.06 81232.59 / ! Trange 300-2500 R2log 0.99943 Sres_log 12.2966
-PLOG/ 100 2.76E-07 5.86 80607.30 / ! Trange 300-2500 R2log 0.99973 Sres_log 6.1382
-PLOG/ 1000 4.43E-14 7.74 80895.58 / ! Trange 300-2500 R2log 0.99981 Sres_log 4.6524
-PLOG/ 10000 1.03E-25 10.89 79541.16 / ! Trange 300-2500 R2log 0.99982 Sres_log 4.8443
-C5H6+CO=>A1OH 6.590E+15 -0.610 74118.07 !! ref. Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 2.32E+35 -7.27 64003.50 / ! Trange 300-2100 R2log 0.99837 Sres_log 11.2925
-PLOG/ 0.01 3.97E+26 -4.53 62889.77 / ! Trange 300-2300 R2log 0.99775 Sres_log 18.6231
-PLOG/ 0.1 6.07E+15 -1.27 60575.00 / ! Trange 300-2500 R2log 0.9975 Sres_log 24.3215
-PLOG/ 1 9.74E-01 3.38 55863.01 / ! Trange 300-2500 R2log 0.99838 Sres_log 17.0354
-PLOG/ 10 3.81E-03 4.07 57912.33 / ! Trange 400-2500 R2log 0.99901 Sres_log 6.414
-PLOG/ 100 4.66E-13 6.80 54299.30 / ! Trange 500-2500 R2log 0.99853 Sres_log 6.1582
-PLOG/ 1000 6.12E-25 10.14 51848.95 / ! Trange 300-2500 R2log 0.99961 Sres_log 5.0725
-PLOG/ 10000 2.66E-53 17.87 37394.99 / ! Trange 400-2500 R2log 0.99789 Sres_log 12.0861
-
-A1O=>CO+C5H5 9.7900e+30 -5.370 58903.82 !! ref. Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG / 1.000000e-01 9.790000e+30 -5.370000e+00 5.890382e+04 /
-PLOG / 1.000000e+00 3.450000e+25 -3.620000e+00 5.732588e+04 /
-PLOG / 1.000000e+01 3.530000e+21 -2.360000e+00 5.611665e+04 /
-PLOG / 1.000000e+02 5.210000e+16 -8.700000e-01 5.442754e+04 /
-PLOG / 1.000000e+03 3.510000e+14 -2.000000e-01 5.363741e+04 /
-PLOG / 1.000000e+04 9.560000e+13 -3.000000e-02 5.341883e+04 /
-
-CO+C5H5=>A1O 3.6300e+23 -4.030 35739.56 !! ref. Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
- PLOG / 1.000000e-01 3.620000e+23 -4.030000e+00 3.573916e+04 /
- PLOG / 1.000000e+00 9.870000e+09 6.000000e-02 2.964499e+04 /
- PLOG / 1.000000e+01 4.520000e+00 2.830000e+00 2.499059e+04 /
- PLOG / 1.000000e+02 9.560000e+05 1.440000e+00 2.945280e+04 /
- PLOG / 1.000000e+03 1.760000e-07 5.100000e+00 2.221661e+04 /
- PLOG / 1.000000e+04 1.070000e-08 5.460000e+00 2.162769e+04 /
-
-!! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472: A1OH=>C6H4+H2O is neglected due to the high energy of C6H4+H2O
-A1OH=>A1O+H 1.010E+71 -15.920 124789.67 !! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 4.63E+47 -10.01 98416.26 / ! Trange 300-2100 R2log 0.9995 Sres_log 8.5285
-PLOG/ 0.01 6.93E+36 -6.63 95161.74 / ! Trange 300-2300 R2log 0.99934 Sres_log 12.6443
-PLOG/ 0.1 5.08E+26 -3.56 91551.94 / ! Trange 300-2500 R2log 0.99944 Sres_log 11.8028
-PLOG/ 1 4.92E+16 -0.58 87572.37 / ! Trange 300-2500 R2log 0.99981 Sres_log 4.0567
-PLOG/ 10 7.43E+14 -0.09 86587.98 / ! Trange 300-2500 R2log 0.99994 Sres_log 1.3182
-PLOG/ 100 2.06E+15 -0.26 86584.86 / ! Trange 300-2500 R2log 1 Sres_log 0.077247
-PLOG/ 1000 2.96E+16 -0.62 86968.40 / ! Trange 300-2500 R2log 1 Sres_log 0.071954
-PLOG/ 10000 1.73E+17 -0.85 87247.33 / ! Trange 300-2500 R2log 0.99999 Sres_log 0.16932
-A1O+H=>A1OH 1.010E+71 -15.920 124789.67 !! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 2.04E+47 -10.23 11603.31 / ! Trange 300-2100 R2log 0.87234 Sres_log 8.7563
-PLOG/ 0.01 3.10E+36 -6.86 8356.16 / ! Trange 300-2300 R2log 0.69917 Sres_log 13.1635
-PLOG/ 0.1 1.58E+26 -3.73 4694.60 / ! Trange 300-2500 R2log 0.46412 Sres_log 12.3723
-PLOG/ 1 3.60E+15 -0.56 483.50 / ! Trange 300-2500 R2log 0.058295 Sres_log 3.9385
-PLOG/ 10 1.50E+13 0.10 -718.57 / ! Trange 300-2500 R2log 0.48863 Sres_log 0.88696
-PLOG/ 100 1.45E+14 -0.24 -520.75 / ! Trange 300-2500 R2log 0.98261 Sres_log 0.039523
-PLOG/ 1000 2.25E+15 -0.61 -123.75 / ! Trange 300-2500 R2log 0.98977 Sres_log 0.034828
-PLOG/ 10000 1.34E+16 -0.84 158.55 / ! Trange 300-2500 R2log 0.97446 Sres_log 0.10702
-A1O+H=>C5H6+CO 4.47E+05 2.27 873.63 !! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 5.52E+24 -2.92 8472.88 / ! Trange 300-2500 R2log 0.94894 Sres_log 2.701
-PLOG/ 0.01 8.66E+21 -2.06 9000.21 / ! Trange 300-2500 R2log 0.95125 Sres_log 5.0574
-PLOG/ 0.1 2.83E+16 -0.43 8429.81 / ! Trange 300-2500 R2log 0.95723 Sres_log 7.5935
-PLOG/ 1 2.19E+09 1.64 7073.85 / ! Trange 300-2500 R2log 0.96902 Sres_log 8.3319
-PLOG/ 10 1.21E+03 3.41 5961.77 / ! Trange 300-2500 R2log 0.97334 Sres_log 9.8659
-PLOG/ 100 1.24E-04 5.39 4867.68 / ! Trange 300-2500 R2log 0.98085 Sres_log 9.8377
-PLOG/ 1000 6.66E-12 7.42 4597.70 / ! Trange 300-2500 R2log 0.99032 Sres_log 7.37
-PLOG/ 10000 2.13E-22 10.19 3365.22 / ! Trange 300-2500 R2log 0.99065 Sres_log 9.8555
-C5H6+CO=>A1O+H 1.09E+16 -0.72 70775.09 !! Maffei, Pelucchi, Faravelli, Cavallotti, React. Chem. Eng., 2020,5, 452-472, Supplementary information
-PLOG/ 0.001 7.28E+16 -1.05 67870.72 / ! Trange 300-2500 R2log 0.99977 Sres_log 2.8565
-PLOG/ 0.01 1.14E+14 -0.19 68398.05 / ! Trange 300-2500 R2log 0.9996 Sres_log 5.2838
-PLOG/ 0.1 3.74E+08 1.44 67827.65 / ! Trange 300-2500 R2log 0.99943 Sres_log 7.8936
-PLOG/ 1 2.89E+01 3.51 66471.69 / ! Trange 300-2500 R2log 0.99941 Sres_log 8.657
-PLOG/ 10 1.60E-05 5.28 65359.60 / ! Trange 300-2500 R2log 0.99933 Sres_log 10.2307
-PLOG/ 100 1.64E-12 7.26 64265.51 / ! Trange 300-2500 R2log 0.99936 Sres_log 10.2168
-PLOG/ 1000 8.79E-20 9.29 63995.54 / ! Trange 300-2500 R2log 0.99956 Sres_log 7.6947
-PLOG/ 10000 2.83E-30 12.06 62763.83 / ! Trange 300-2500 R2log 0.99945 Sres_log 10.0531
-
-A1-+HCO=A1+CO +8.550e+04 +2.1900e+00 +3.8000e+01 !! ref. CHAOS ET AL. PAPER E26 5TH US COMBUSTION MEETING(WESTERN STATES) 2007,: WARNING THIS RATE CONSTANT IS ESTIMATED POORLY IT SEEMS
-
-A1OH+H=A1O+H2 5.10E+00 3.80 3934.76 !! ref. Reaction Chemistry & Engineering 5.3 (2020): 452-472.
-A1OH+OH=A1O+H2O 5.05E+05 2.12 681.75 !! ref. Reaction Chemistry & Engineering 5.3 (2020): 452-472.
-A1OH+CH3=A1O+CH4 3.700e-04 4.70 4827.92
-A1OH+O=A1O+OH +2.60000000E+012 +0.00000000E+000 +2.90000000E+003 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+HO2=A1O+H2O2 +1.00000000E+012 +0.00000000E+000 +1.00000000E+004 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+A-C3H5=A1O+C3H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+I-C4H5=A1O+C4H6 +4.90000000E+011 +0.00000000E+000 +9.40000000E+003 !! DA COSTA ET AL. INT J CHEM KINET 35
-A1OH+A1-=A1O+A1 +4.90000000E+012 +0.00000000E+000 +4.40000000E+003 !! DA COSTA ET AL. INT J CHEM KINET 35
-
-
-A1OH+O2=>A1O+HO2 6.92E+06 1.81 34349.03 !ITV-CRECK Reaction Chemistry & Engineering 5.3 (2020): 452-472.
-PLOG/ 0.1 6.92E+06 1.81 34349.03 / !HABS BY O2, MULTIREF, 2DHR, PRESSURE DEPENDENT (ABOUT FACTOR OF 2 SMALLER THAN Brezinsky et al. 1998; IT GETS SMALLER WITH PRESSURE)
-PLOG/ 1. 5.13E+06 1.85 34244.37 /
-PLOG/ 10.0 2.40E+07 1.66 34674.09 /
-PLOG/ 100.0 3.07E+09 1.07 36057.90 /
-PLOG/ 1000.0 3.68E+12 0.21 38400.37 /
-A1O+HO2=>A1OH+O2 2.86E+13 -0.45 -1949.82 !ITV-CRECK
-PLOG/ 0.1 5.29E+12 -0.44 -2141.49 /
-PLOG/ 1. 1.27E+13 -0.57 -2110.63 /
-PLOG/ 10.0 3.82E+15 -1.34 -1123.12 /
-PLOG/ 100.0 1.29E+23 -3.65 1921.00 /
-PLOG/ 1000.0 6.23E+11 0.14 169.27 /
-DUPLICATE
-A1O+HO2=>A1OH+O2 1.58E+09 1.02 4822.55 !ITV-CRECK
-PLOG/ 0.1 1.08E+12 0.17 3275.33 /
-PLOG/ 1. 1.08E+12 0.17 3196.68 /
-PLOG/ 10.0 1.08E+12 0.18 3120.26 /
-PLOG/ 100.0 1.08E+12 0.17 2791.87 /
-PLOG/ 1000.0 4.50E+35 -6.24 32455.74 /
-DUPLICATE
-
-A1O+O2=OC6H4O+OH 2.800e+08 1.300 17667.30
-OC6H4O=C5H4O+CO 7.400e+11 0.000 59000.96 !! p-Benzoquinone
-OC6H4O+O=>CH2CO+C2H2+2CO 3.000e+13 0.000 5000.00
-
diff --git a/test/testdata/Chemkin_Mechs/Readme.md b/test/testdata/Chemkin_Mechs/Readme.md
deleted file mode 100644
index a4101a35c3bfff666e593eb109880debf4f45fc4..0000000000000000000000000000000000000000
--- a/test/testdata/Chemkin_Mechs/Readme.md
+++ /dev/null
@@ -1,25 +0,0 @@
-### ITV_PAH.mech
-
-ITV PAH CHEMISTRY
-Chemkin Mechanism published by ITV at RWTH Aachen University
-R. Langer, Q. Mao, H. Pitsch
-Institute for Combustion Technology, RWTH Aachen University, 52056 Aachen, Germany
-"A detailed kinetic model for aromatics formation from small hydrocarbon and gasoline surrogate fuel combustion"
-published in Combustion and Flame 2022
-
-### ITV_PAH2.mech
-
-Shortened version of the ITV_PAH.mech
-
-ITV PAH CHEMISTRY
-Chemkin Mechanism published by ITV at RWTH Aachen University
-R. Langer, Q. Mao, H. Pitsch
-Institute for Combustion Technology, RWTH Aachen University, 52056 Aachen, Germany
-"A detailed kinetic model for aromatics formation from small hydrocarbon and gasoline surrogate fuel combustion"
-published in Combustion and Flame 2022
-
-### species_dict.csv
-
-CSV file containing the name of the species as used in the ITV_PAH.mech in the first column and the corresponding SMILES
-in the second column.
-
diff --git a/test/testdata/Chemkin_Mechs/species_dict.csv b/test/testdata/Chemkin_Mechs/species_dict.csv
deleted file mode 100644
index c67177efb94df118ed7149751e0829221f3425c1..0000000000000000000000000000000000000000
--- a/test/testdata/Chemkin_Mechs/species_dict.csv
+++ /dev/null
@@ -1,1036 +0,0 @@
-AR,[Ar],
-C,[C],
-HOCO,[C](=O)O,
-C5H4OH,[C](O)1C=CC=C1,
-H2C2,[C]=C,
-CO,[C]=O,
-C14H11-AR,[C]1=C(C=CC2=CC=CC=C2)C=CC=C1,
-P3-34,[C]1=CC=CC2=C1C=C1C=CC3=CC=CC2=C31,
-P1-6,[C]1=CC=CC2=C1C1=C3C(=CC=C1)C=CC=C23,
-P3-13,[C]1=CC=CC2=C3C=CC4=CC=CC(=C43)C=C12,
-P2-12,[C]1=CC=CC2=CC3=C4C(=CC=C3)C=CC4=C12,
-N1-CS41,[C]1=Cc2cccc3cccc1c23,
-A2R5-2,[c]1cc2c3c(cccc3c1)C=C2,
-A2R5X,[c]1ccc2c3c(cccc13)C=C2,
-A2R5-1,[c]1ccc2cccc3c2c1C=C3,
-A2-B,[c]1ccc2ccccc2c1,
-A3YXC14H9,[c]1cccc2c1ccc1ccccc12,
-N2-CS26,[c]1cccc2cc3ccccc3cc12,
-A3XXC14H9,[c]1cccc2ccc3ccccc3c12,
-A2-A,[c]1cccc2ccccc12,
-CH,[CH],
-C2H3,[CH]=C,
-IC4H7XI1,[CH]=C(C)C,
-C3H2,[CH]=C=[CH],dupe S-C3H2
-S-C3H2,[CH]=C=[CH],dupe C3H2
-HC3O,[CH]=C=C=O,
-A1CHCCH,[CH]=C=CC1=CC=CC=C1,
-HCCO,[CH]=C=O,
-BENZOFULVENYL,[CH]=C1C=CC2=CC=CC=C12,
-N-C4H3,[CH]=CC#C,
-H3C4O,[CH]=CC=C=O,
-CJVCCVCCVO,[CH]=CC=CC=O,
-A1CHCHCHCH,[CH]=CC=CC1C=CC=CC=1,
-N3-2,[CH]=CC=Cc1ccc2ccccc2c1,
-N3-1,[CH]=CC=Cc1cccc2ccccc12,
-CJVCCVO,[CH]=CC=O,
-M3-29,[CH]=CC1=C(C#C)C=C2C=CC3=CC=CC1=C32,
-M1-5,[CH]=CC1=C(C#C)C2=CC=CC3=CC=CC1=C32,
-M1-8,[CH]=CC1=C(C=C)C2=CC=CC3=CC=CC1=C32,
-M2-23,[CH]=CC1=C2C=CC3=C(C#C)C=CC(=C32)C=C1,
-M3-18,[CH]=CC1=C2C=CC3=CC(C#C)=CC(=C32)C=C1,
-M3-11,[CH]=CC1=C2C=CC3=CC=CC(=C32)C=C1C#C,
-M2-14,[CH]=CC1=CC(C#C)=C2C=CC3=CC=CC1=C32,
-M2-18,[CH]=CC1=CC=C2C=CC3=C(C#C)C=CC1=C23,
-M3-25,[CH]=CC1=CC=C2C=CC3=CC(C#C)=CC1=C23,
-M2-25,[CH]=CC1=CC2=C(C#C)C=CC3=C2C1=CC=C3,
-M2-21,[CH]=CC1=CC2=C3C(=C1)C=CC3=C(C#C)C=C2,
-M3-23,[CH]=CC1=CC2=C3C(=CC(C#C)=C2)C=CC3=C1,
-M2-11,[CH]=CC1=CC2=C3C(=CC=C2)C=CC3=C1C#C,
-M3-16,[CH]=CC1=CC2=CC(C#C)=CC3=C2C1=CC=C3,
-M2-27,[CH]=CC1=CC2=CC=CC3=C2C1=C(C#C)C=C3,
-M3-14,[CH]=CC1=CC2=CC=CC3=C2C1=CC(C#C)=C3,
-N1-CS45,[CH]=CC1=Cc2cccc3cccc1c23,
-N2-CS43,[CH]=Cc1c(C#C)ccc2ccccc12,
-N9-2,[CH]=Cc1c(C=C)ccc2ccccc12,
-N1-CS14,[CH]=Cc1cc(C#C)c2ccccc2c1,
-N2-CS28,[CH]=Cc1cc(C#C)cc2ccccc12,
-A2R5C2H2,[CH]=Cc1cc2c3c(cccc3c1)C=C2,
-N2-CS25,[CH]=Cc1cc2ccccc2cc1C#C,
-N12-2,[CH]=Cc1cc2ccccc2cc1C=C,
-N1-CS28,[CH]=Cc1ccc(C#C)c2ccccc12,
-N1-CS17,[CH]=Cc1ccc2c(C#C)cccc2c1,
-N1-CS42,[CH]=Cc1ccc2c3c(cccc13)C=C2,
-N2-CS14,[CH]=Cc1ccc2cc(C#C)ccc2c1,
-N2-CS15,[CH]=Cc1ccc2ccc(C#C)cc2c1,
-N1-CS18,[CH]=Cc1ccc2cccc(C#C)c2c1,
-N1-CS44,[CH]=Cc1ccc2cccc3c2c1C=C3,
-A2C2H2B,[CH]=Cc1ccc2ccccc2c1,
-N1-CS13,[CH]=Cc1ccc2ccccc2c1C#C,
-N12-1,[CH]=Cc1ccc2ccccc2c1C=C,
-N1-CS31,[CH]=Cc1cccc2c(C#C)cccc12,
-N2-CS31,[CH]=Cc1cccc2cc(C#C)ccc12,
-N2-CS33,[CH]=Cc1cccc2ccc(C#C)cc12,
-N1-CS19,[CH]=Cc1cccc2cccc(C#C)c12,
-N9-1,[CH]=Cc1cccc2cccc(C=C)c12,
-A2C2H2A,[CH]=Cc1cccc2ccccc12,
-A1CHCH,[CH]=Cc1ccccc1,
-C10H7-1,[CH]=Cc1ccccc1C#C,
-HCO,[CH]=O,
-N10-2,[CH]1C=C2C(=CC1)C=Cc1ccccc12,
-AN2,[CH]1C=C2C=CC=C3C=CC=C1C23,
-N1-CS48,[CH]1C=C2C=Cc3ccc4c(c32)C1C=C4,
-C5H5C5H4-1C,[CH]1C=CC(=C1)C1C=CCC=1,
-C5H5,[CH]1C=CC=C1,
-C5H5C5H4-1B,[CH]1C=CC=C1C1=CC=CC1,
-C5H5C5H4-1A,[CH]1C=CC=C1C1C=CC=C1,
-C10H9,[CH]1C=CC=C2C=CC=CC12,
-N4-2,[CH]1C=CC=C2C=Cc3ccccc3C12,
-C-C7H7,[CH]1C=CC=CC=C1,
-C6H7-3,[CH]1C=CC=CC1,
-C5H5-C5H4-2,[CH]1C=CC=CC12C=CC=C2,
-CC7XCC5-7A,[CH]1C=CC=CC2=CC=CC12,
-CC5H5O,[CH]1C=CC=CO1,
-C-C4H5,[CH]1C=CC1,
-C9H7,[CH]1C=CC2=C1C=CC=C2,
-PC13H9R1,[CH]1C=CC2=CC=CC3=C2C1=CC=C3,
-CC7XCC5-7B,[CH]1C=CC2=CCC=C2C=C1,
-C5H5-C5H4-3,[CH]1C=CC23C=CC=CC2C13,
-N5-1,[CH]1C=CC2C=CC=Cc3cccc1c32,
-C5H5-C5H4-1,[CH]1C=CC2C1C21C=CC=C1,
-AN1,[CH]1C=Cc2cccc3c2C1C=C3,
-M2-35,[CH]1C2=CC=CC3=C2C2=C(C=C3)C=CC12,
-N5-2,[CH]1c2ccccc2C=C2C=CC=CC12,
-N7-2,[CH]1c2ccccc2C=C2C=CC12,
-C5H7-2,[CH]1CC=CC1,
-N13-2,[CH]1CC=Cc2cc3ccccc3cc21,
-N13-1,[CH]1CC=Cc2ccc3ccccc3c21,
-N10-1,[CH]1CC=Cc2cccc3cccc1c23,
-PC13H11R2,[CH]1CC2=CC=CC3=C2C(=CC=C3)C1,
-N17-2,[CH]1Cc2c1ccc1ccccc21,
-N16-2,[CH]1Cc2cc3ccccc3cc21,
-N1-CS50,[CH]1Cc2ccc3c4c(ccc1c24)C=C3,
-N14-1,[CH]1Cc2ccc3ccccc3c21,
-N8-1,[CH]1Cc2cccc3cccc1c23,
-C2H3O1-2,[CH]1CO1,
-CH3COCH,[CH]C(C)=O,
-HCOH,[CH]O,
-CHCHO,[CH+]=C[O-],
-T-CH2,[CH2],dupe S-CH2
-S-CH2,[CH2],dupe T-CH2
-C2H5,[CH2]C,
-C3H3,[CH2]C#C,
-CH2CO2,[CH2]C([O])=O,
-IXC4H7,[CH2]C(=C)C,
-ISOC9H9,[CH2]C(=C)C1=CC=CC=C1,
-A2R5IC3H4-2R,[CH2]C(=C)c1cc2C=Cc3c2c(c1)ccc3,
-ISOC13H11-V,[CH2]C(=C)c1ccc2c(c1)cccc2,
-A2R5IC3H4-1R,[CH2]C(=C)c1ccc2c3c1C=Cc3ccc2,
-A2R5IC3H4-3R,[CH2]C(=C)c1ccc2c3c1cccc3C=C2,
-ISOC13H11,[CH2]C(=C)c1cccc2c1cccc2,
-BC8H16OOHXA,[CH2]C(C)(C)C(OO)C(C)C,
-AXC8H17,[CH2]C(C)(C)CC(C)C,
-TC4H8O2HXI,[CH2]C(C)(C)OO,
-CC8H16OOHXD,[CH2]C(C)(CC(C)(C)C)OO,
-CH3COCH2,[CH2]C(C)=O,
-IXC4H9,[CH2]C(C)C,
-BC8H16OOHXD,[CH2]C(C)C(OO)C(C)(C)C,
-DC8H15GOOHGAB,[CH2]C(C)C(OO)C(C)(C)COO,
-IXC3H6CHO,[CH2]C(C)C=O,
-DXC8H17,[CH2]C(C)CC(C)(C)C,
-IC4H8O2HXI,[CH2]C(C)COO,
-C4H61OOH3-4,[CH2]C(C=C)OO,
-DC8H15GOOHGBD,[CH2]C(COO)C(OO)C(C)(C)C,
-DC8H16OOHXD,[CH2]C(COO)CC(C)(C)C,
-DC8H15GOOHGAD,[CH2]C(COO)CC(C)(C)COO,
-A-C3H5,[CH2]C=C,
-CH2CHO,[CH2]C=O,
-CH2CYCOO-CH2,[CH2]C1(OO1)C=C,
-A2CH2,[CH2]C1=C2C=CC=CC2=CC=C1,
-A1CH2,[CH2]C1=CC=CC=C1,
-A1CH3CH2,[CH2]C1=CC=CC=C1C,
-A1CHOCH2,[CH2]C1=CC=CC=C1C=O,
-C5H5CH2,[CH2]C1C=CC=C1,
-N_SHARED,[CH2]C1c2ccc3ccccc3c21,
-A2OHCH2,[CH2]c1c2ccccc2ccc1O,
-CJCYCCO,[CH2]C1CO1,
-N-C3H7,[CH2]CC,
-C4H5-4,[CH2]CC#C,
-CH2CH2COCH3,[CH2]CC(=O)C,
-C4H71X4,[CH2]CC=C,
-C5H92X5,[CH2]CC=CC,
-CH2CH2CHO,[CH2]CC=O,
-A1CH2CH2,[CH2]Cc1ccccc1,
-PXC4H9,[CH2]CCC,
-C3H6COCH3X1,[CH2]CCC(=O)C,
-C3H6COC2H5X1,[CH2]CCC(=O)CC,
-PXC7H15,[CH2]CCC(C)(C)C,
-C5H91X5,[CH2]CCC=C,
-C7H133X7,[CH2]CCC=CCC,
-C3H6CHOX1,[CH2]CCC=O,
-PBZJA,[CH2]CCC1=CC=CC=C1,
-C7H14OOH3X7,[CH2]CCCC(OO)CC,
-C7H132X7,[CH2]CCCC=CC,
-C7H131X7,[CH2]CCCCC=C,
-C3H6OH1-3,[CH2]CCO,
-C3H6OOH1X3,[CH2]CCOO,
-PC2H4OH,[CH2]CO,
-C2H4O2H,[CH2]COO,
-CH2OH,[CH2]O,
-IXC4H7OX1,[CH2]OC(=C)C,
-CH2(OH)OCH2,[CH2]OC(=C)O,
-CH2O2H,[CH2]OO,
-CH3,[CH3],
-H,[H],
-H2,[H][H],
-HE,[He],
-O,[O],
-C2O,[O-]C#[C+],
-C3H3O,[O]C=C=C,
-CH2CHCHCHO,[O]C=CC=C,
-OCHO,[O]C=O,
-A2O,[O]C1=C2C=CC=CC2=CC=C1,
-OA1CH3,[O]C1=CC(C)=CC=C1,
-OC6H4OH,[O]C1=CC=CC(O)=C1,
-A1O,[O]C1=CC=CC=C1,
-C5H4OHCO,[O]C1=CC=CC1C=O,
-OVCC(VC)COJ,[O]CC(=C)C=O,
-C3H5O32,[O]CC(=C)OO,
-C3H5O,[O]CC=C,
-C3H3CH2O,[O]CC=C=C,
-CVCCVCCOJ,[O]CC=CC=C,
-AOA1C3H4-2,[O]CC=CC1=CC=CC=C1,
-A2CH2O,[O]CC1=C2C=CC=CC2=CC=C1,
-A2OHCH2O,[O]CC1=CC(O)=CC2=C1C=CC=C2,
-A1CH2O,[O]CC1=CC=CC=C1,
-HO2,[O]O,
-C4H513-OO2,[O]OC(=C)C=C,
-C7H14OOH3X6O2,[O]OC(CCC(OO)CC)C,
-O2CHO,[O]OC=O,
-C6H5OO,[O]Oc1ccccc1,
-O-O2A1CH3,[O]Oc1ccccc1C,
-BC8H16OOHXAO2,[O]OCC(C)(C)C(OO)C(C)C,
-BC8H16OOHXDO2,[O]OCC(C)C(OO)C(C)(C)C,
-O2C4H8CHO,[O]OCC(C=O)(C)C,
-C3H6OOH2X1O2,[O]OCC(OO)C,
-C4H512-OO4,[O]OCC=C=C,
-O2CH2CHO,[O]OCC=O,
-HOA2CH2OO,[O]OCC1=C2C=C(O)C=CC2=CC=C1,
-A1CH2OO,[O]OCC1=CC=CC=C1,
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-C8H9O2,[O]OCCC1=CC=CC=C1,
-C7H14OOH3X7O2,[O]OCCCCC(OO)CC,
-OH,[OH],
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-C2H,C#[C],
-C2H2,C#C,
-C5H3,C#C[C]=C=C,
-C6H3,C#C[C]=CC#C,
-A2C2HR-CH2J,C#C[C]1C(=C)C=Cc2c1cccc2,
-N1-CS32,C#C[C]1C=CC2C=Cc3cccc1c32,
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-C#CCVCCJ,C#CC=C[CH2],
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-L-C6H4,C#CC=CC#C,
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-A2CVCCTC,C#CC=Cc1cccc2c1cccc2,
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-N2-CS4,C#Cc1[c]cc2ccccc2c1,
-A2C2HA-,C#Cc1[c]ccc2ccccc12,
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-M1-4,C#CC1=[C]C2=CC=CC3=C2C1=CC=C3,
-P3-30,C#CC1=C(C#C)C2=C3C(=CC=C2)C=CC3=C1,
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-M2-10,C#CC1=C2[C]=CC3=CC=CC(=C32)C=C1,
-M2-29,C#CC1=C2[CH]C3C=CC4=C3C2=C(C=C1)C=C4,
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-M2-4,C#CC1=C2C=CC3=CC=CC(=C32)C=[C]1,
-M3-31,C#CC1=C2C=CC3C=C[C]4C=CC(=C1)C4=C23,
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-M3-9,C#CC1=CC2=C3C(=CC=[C]2)C=CC3=C1,
-M3-6,C#CC1=CC2=C3C(=CC=C2)[C]=CC3=C1,
-M3-36,C#CC1=CC2=C3C(=CC=C2)[CH]C2C=CC1=C32,
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-N2-CS8,C#Cc1ccc2cc[c]cc2c1,
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-N1-CS9,C#Cc1cccc2[c]cccc12,
-N1-CS23,C#Cc1cccc2c(C#C)cccc12,
-N1-CS10,C#Cc1cccc2c[c]ccc12,
-C2HA2CYC5R,C#Cc1cccc2c1C=C[C]1C2=CC=C1,
-A2CYC5-C2H,C#Cc1cccc2c1ccc1c2CC=C1,
-ME-A2C2HR,C#Cc1cccc2c1cccc2C,
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-N1-CS26,C#Cc1cccc2cccc(C#C)c12,
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-A2C2HA,C#Cc1cccc2ccccc12,
-A1C2H,C#Cc1ccccc1,
-A1C2HX2,C#Cc1ccccc1C#C,
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-A1CH2CCH,C#CCC1=CC=CC=C1,
-A2R5CH2CCH-2,C#CCc1cc2C=Cc3c2c(c1)ccc3,
-NAPHCH2CCH-V,C#CCc1ccc2c(c1)cccc2,
-A2R5CH2CCH-1,C#CCc1ccc2c3c1C=Cc3ccc2,
-A2R5CH2CCH-3,C#CCc1ccc2c3c1cccc3C=C2,
-C2HC6H4CH2CCH,C#CCc1cccc(c1)C#C,
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-CH3C6H4CH2CCH,C#CCc1ccccc1C,
-IC12H12-P,C#CCCC(=C)c1ccccc1,
-CHCCH2CH2CHCH2,C#CCCC=C,
-A1CCCTC,C#CCCc1ccccc1,
-HCCOH,C#CO,
-HOCVCCJVO,C(O)=C[C]=O,
-HOCVCCVO,C(O)=CC=O,
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-TXC3H6CHO,C[C](C)C=O,
-CXC8H17,C[C](C)CC(C)(C)C,
-AC8H16OOHXC,C[C](C)CC(C)(C)COO,
-YXC7H15,C[C](C)CC(C)C,
-IXC4H8OHXIT,C[C](C)CO,
-IC4H8O2HXT,C[C](C)COO,
-DC6H12CHOXD,C[C](C=O)CC(C)C,
-DC8H16OOHXC,C[C](COO)CC(C)(C)C,
-T-C3H5,C[C]=C,
-C4H5-2,C[C]=C=C,
-CH3CCO,C[C]=C=O,
-C4H72-2,C[C]=CC,
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-A2R5CHCCH3-3,C[C]=Cc1ccc2c3c1cccc3C=C2,
-C2HC6H4CHCCH3,C[C]=Cc1cccc(c1)C#C,
-NAPHCHCCH3-1,C[C]=Cc1cccc2c1cccc2,
-PC3H4OH-2,C[C]=CO,
-CH3CO,C[C]=O,
-CCYCCO-T1,C[C]1C(O1),
-CH3C9H6,C[C]1C=CC=C2C1=CC=C2,
-MEFLUORENE-J,C[C]1C=CC=C2C1=Cc1c2cccc1,
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-C4H8OOH1X3,C[CH]CCOO,
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-CH3CHOH,C[CH]O,
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-I-C4H5,C=[C]C=C,
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-S-H2CCC,C=C=[C],
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-A-C3H4,C=C=C,
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-N-C3H7O,CCC[O],
-C4H71X1,CCC=[CH],
-C4H8X1,CCC=C,
-C3H6CHOX3,CCC=C[O],
-C2H5CHCO,CCC=C=O,
-C5H10X2,CCC=CC,
-C7H13O3X5,CCC=CC(CC)[O],
-C4H7CHO-2,CCC=CC=O,
-C2H5CHO,CCC=O,
-A1C2H5-,CCC1=C[C]=CC=C1,
-A1C2H5CH3,CCC1=CC=CC=C1C,
-C7H14O3X5,CCC1CC(O1)CC,
-C7H14O2X5,CCC1CCC(O1)C,
-OA1C2H5,CCc1cccc([O])c1,
-A1C2H5,CCc1ccccc1,
-C7H14O1X5,CCC1CCCCO1,
-C4H10,CCCC,
-C7POOH14X3,CCCC([CH]CCOO)OO,
-N-C3H7COCH2,CCCC(=C)[O],
-N-C3H7COCH3,CCCC(=O)C,
-C7POOH14X2,CCCC(C[CH]COO)OO,
-C7H13O2X4,CCCC(C=CC)[O],
-NC7KET24,CCCC(CC(=O)C)OO,
-C7H14OOH4X1,CCCC(CC[CH2])OO,
-C7H131X4OOH,CCCC(CC=C)OO,
-C7O24X1OOH,CCCC(CC1CO1)OO,
-C7H15OX4,CCCC(CCC)[O],
-C7H15O2X4,CCCC(CCC)O[O],
-NC7KET14,CCCC(CCC=O)OO,
-C7H14OOH4X1O2,CCCC(CCCO[O])OO,
-C7H14OOH1X4O2,CCCC(CCCOO)O[O],
-NXC4H9CO,CCCC[C]=O,
-C7H14OOH2X3,CCCC[CH]C(OO)C,
-C7H131X3,CCCC[CH]C=C,
-C7H14OOH1X3,CCCC[CH]CCOO,
-C5H11X1,CCCC[CH2],
-PXC4H9O,CCCC[O],
-C5H91X1,CCCC=[CH],
-C5H10X1,CCCC=C,
-C7H133X1,CCCC=CC[CH2],
-C7H14X3,CCCC=CCC,
-C7H133X1OOH,CCCC=CCCOO,
-N-C3H7CHO,CCCC=O,
-C7H14O2X4,CCCC1CC(O1)C,
-C7H14O1X4,CCCC1CCCO1,
-C7H14O3X4,CCCC1OC1CC,
-NXC4H9COCH2,CCCCC(=C)[O],
-NC7KET31,CCCCC(=O)CCOO,
-C7H13O1X3,CCCCC(C=C)[O],
-C7H15OX3,CCCCC(CC)[O],
-NC7KET13,CCCCC(CC=O)OO,
-C7H14OOH3X1O2,CCCCC(CCO[O])OO,
-C7H14OOH1X3O2,CCCCC(CCOO)O[O],
-C7H15O2X3,CCCCC(O[O])CC,
-C7H14OOH3X2,CCCCC(OO)[CH]C,
-C7H14OOH3X1,CCCCC(OO)C[CH2],
-C7H15O2HX3,CCCCC(OO)CC,
-C7H14OOH1X2,CCCCC[CH]COO,
-C6H13X1,CCCCC[CH2],
-C5H11OX1,CCCCC[O],
-C6H12X1,CCCCC=C,
-C7H14X2,CCCCC=CC,
-NXC4H9CHO,CCCCC=O,
-C7H14O1X3,CCCCC1CCO1,
-C7H14O2X3,CCCCC1OC1C,
-C7H15OX2,CCCCCC([O])C,
-C7H15O2X2,CCCCCC(O[O])C,
-C7H15O2HX2,CCCCCC(OO)C,
-C7H15X1,CCCCCC[CH2],
-C7H14X1,CCCCCC=C,
-C7H14O1X2,CCCCCC1CO1,
-N-C7H16,CCCCCCC,
-C7H15OX1,CCCCCCC[O],
-C7H15O2X1,CCCCCCCO[O],
-C7H15O2HX1,CCCCCCCOO,
-C5H11O2X1,CCCCCO[O],
-PXC4H9O2,CCCCO[O],
-N-C3H7O2,CCCO[O],
-C2H5OH,CCO,
-C2H5O2,CCO[O],
-C2H5O2H,CCOO,
-CH3OH,CO,
-CH3O2,CO[O],
-CH3O2H,COO,
-N2,N#N,
-H2O,O,
-SC2H2OH,O[C]=C,
-C9H6OH,O[C]1C=CC2=CC=CC=C12,
-CH2CHCHOH,O[CH]C=C,
-A1CHOH,O[CH]C1=CC=CC=C1,
-TXC4H9CO,O=[C]C(C)(C)C,
-A1CO,O=[C]C1=CC=CC=C1,
-HOA2CO,O=[C]C1=CC=CC2=C1C=C(O)C=C2,
-A2OHCO,O=[C]c1c2ccccc2ccc1O,
-HO2CH2CO,O=[C]COO,
-OC8H7OOH,O=C(COO)C1=CC=CC=C1,
-CO2,O=C=O,
-TXC9H7O,O=C1C[CH]C2=CC=CC=C12,
-TXC5H5O,O=C1C=C[CH]C1,
-C5H4O,O=C1C=CC=C1,
-TXC4H8CHO,O=CC([CH2])(C)C,
-CH3COCHO,O=CC(=O)C,
-TXC4H9CHO,O=CC(C)(C)C,
-OVCCVCVO,O=CC=C=O,
-CHOCHO,O=CC=O,
-A2CHO,O=CC1=C2C=CC=CC2=CC=C1,
-A1CHO,O=CC1=CC=CC=C1,
-A1CHOCHO,O=CC1=CC=CC=C1C=O,
-HOA2CHO,O=CC1=CC=CC2=C1C=C(O)C=C2,
-A2OHCHO,O=Cc1c2ccccc2ccc1O,
-HOCHO,O=CO,
-HO2CHO,O=COO,
-O2,O=O,
-CH2COHCO,OC(=C)[C]=O,
-CH2COHCHO,OC(=C)C=O,
-HOCH2CO,OC[C]=O,
-C2H2OH,OC=[CH],
-CH3COCHOH,OC=C([O])C,
-C6H4OH,OC1=CC=C[C]=C1,
-A1OH,OC1=CC=CC=C1,
-C5H5OH-1,OC1=CC=CC1,
-C5H5OH-2,OC1=CCC=C1,
-C9H7OH-2,OC1=CCC2=CC=CC=C12,
-C9H7OH,OC1C=CC2=CC=CC=C21,
-A2OH,Oc2cccc1ccccc12,
-C3H5O31,OCC(=C)O[O],
-C3H5OH,OCC=C,
-A1CH2OH,OCC1=CC=CC=C1,
-H2O2,OO,
-C7POOH25X3,OOC([CH]CC(OO)CC)C,
-C3H6OOH2X1,OOC([CH2])C,
-C7POOH25X4,OOC(C[CH]C(OO)CC)C,
-C7POOH26X4,OOC(C[CH]CC(OO)C)C,
-CVCC(OO)CVC,OOC(C=C)C=C,
-C7O46X1OOH,OOC(CC1CCCO1)C,
-NC7KET36,OOC(CCC(=O)CC)C,
-C7H14OOH2X5O2,OOC(CCC(O[O])CC)C,
-C7POOH25X7,OOC(CCC(OO)C[CH2])C,
-NC7KET26,OOC(CCCC(=O)C)C,
-C7H14OOH2X6O2,OOC(CCCC(O[O])C)C,
-C3H3O2H,OOC=C=C,
-C5H5OOH,OOC1C=CC=C1,
-O2HC4H8CO,OOCC([C]=O)(C)C,
-NEOXC5H10OOH,OOCC([CH2])(C)C,
-IXC4H6Q2XII,OOCC(=C)COO,
-CH2COHCH2OOH,OOCC(=C)O,
-AGOOHGETRBC,OOCC(C)(C)C1OC1(C)C,
-C7POOH15X3,OOCC[CH]CC(OO)CC,
-C3H3CH2OOH,OOCC=C=C,
-CVCCVCCOO,OOCC=CC=C,
-HOA2CH2OOH,OOCC1=C2C=C(O)C=CC2=CC=C1,
-A2OHCH2OOH,OOCc1c2ccccc2ccc1O,
-BZCOOH,OOCc1ccccc1,
-C4H8OOH1X3O2,OOCCC(O[O])C,
-C3KET13,OOCCC=O,
-C8H8OOH,OOCCC1=CC=C[C]=C1,
-C7O57X1OOH,OOCCC1CCCCO1,
-NC7KET37,OOCCCCC(=O)CC,
-C7H14OOH1X5O2,OOCCCCC(O[O])CC,
-C7POOH15X7,OOCCCCC(OO)C[CH2],
-C3H6OOH1X3O2,OOCCCO[O],
diff --git a/test/testdata/SDFileReader/propyl_radical.sdf b/test/testdata/SDFileReader/propyl_radical.sdf
new file mode 100644
index 0000000000000000000000000000000000000000..92fdf6fa396628be18fb8d390b925b1e20a43b30
--- /dev/null
+++ b/test/testdata/SDFileReader/propyl_radical.sdf
@@ -0,0 +1,26 @@
+CT1000113800
+
+
+ 10 9 0 0 0 999 V2000
+ -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 0.5292 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
+ -1.0205 -0.3813 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9439 1.6943 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.9269 1.7038 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
+ 1 2 1 0 0 0 0
+ 1 3 1 0 0 0 0
+ 1 4 1 0 0 0 0
+ 1 5 1 0 0 0 0
+ 2 6 1 0 0 0 0
+ 2 7 1 0 0 0 0
+ 3 8 1 0 0 0 0
+ 3 9 1 0 0 0 0
+ 3 10 1 0 0 0 0
+M RAD 1 2 2
+M END
+$$$$
\ No newline at end of file
diff --git a/test/testdata/XYZ_files/(Z)-(4R)-3,4-Dichlor-2-pentene.xyz b/test/testdata/XYZ_files/(Z)-(4R)-3,4-Dichlor-2-pentene.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..68e6f322cd8c7153939a58b9fa1c09b06ec9be10
--- /dev/null
+++ b/test/testdata/XYZ_files/(Z)-(4R)-3,4-Dichlor-2-pentene.xyz
@@ -0,0 +1,17 @@
+15
+C5H8Cl2
+C 1.054700965 1.002765196 0.334327564
+C 0.040255974 0.388538936 1.266299519
+C 2.458872640 1.450975150 0.654255698
+H 0.383250731 0.364677249 2.296236846
+H 3.060436943 1.335856540 1.550834626
+C 3.414251962 1.739924746 -0.518501089
+H 4.301261703 1.097511758 -0.478155989
+H 2.924942380 1.566770968 -1.483747921
+H 3.759179785 2.780096103 -0.505196367
+C -1.008955291 1.485109709 1.004979291
+H -0.622169643 2.249945478 0.321948132
+H -1.926784593 1.081309645 0.562664444
+H -1.285742232 1.986564162 1.939345971
+Cl -0.568061829 -1.170454596 0.967153039
+Cl 0.768030614 0.925783346 -1.410606219
diff --git a/test/testdata/XYZ_files/conrot_reaction/(2S,3S)-1,1-Dichlor-2,3-dimethylcyclopropane.xyz b/test/testdata/XYZ_files/conrot_reaction/(2S,3S)-1,1-Dichlor-2,3-dimethylcyclopropane.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..9ba6c771ebdb1d446b6fad55db065b4c0d445e01
--- /dev/null
+++ b/test/testdata/XYZ_files/conrot_reaction/(2S,3S)-1,1-Dichlor-2,3-dimethylcyclopropane.xyz
@@ -0,0 +1,17 @@
+15
+C5H8Cl2
+C 1.539080497 1.178142132 0.495508306
+C 0.800919191 1.023694489 1.801727306
+C 2.277241804 1.332589776 1.801727306
+H 0.485996218 0.027532467 2.097481306
+H 2.592164777 2.328751797 2.097481306
+C 3.252860510 0.217324714 2.221193613
+H 3.096559874 -0.077787005 3.265026760
+H 3.125139874 -0.678134765 1.602366251
+H 4.295242271 0.540988032 2.122244178
+C -0.174699515 2.138959551 2.221193613
+H -0.836573367 2.421786878 1.394731175
+H -0.807993367 1.821439118 3.057391685
+H 0.362109031 3.040561915 2.537513757
+Cl 1.843063742 -0.274704048 -0.468717893
+Cl 1.235097253 2.630988313 -0.468717893
diff --git a/test/testdata/XYZ_files/conrot_reaction/(Z)-(4S)-3,4-Dichlor-2-pentene.xyz b/test/testdata/XYZ_files/conrot_reaction/(Z)-(4S)-3,4-Dichlor-2-pentene.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..eaf010b5fab3fd5224ecb7ed2c3f27230df50a6b
--- /dev/null
+++ b/test/testdata/XYZ_files/conrot_reaction/(Z)-(4S)-3,4-Dichlor-2-pentene.xyz
@@ -0,0 +1,17 @@
+15
+C5H8Cl2
+C 1.459890583 0.886687993 0.829786824
+C 0.143397367 0.620543829 1.516050010
+C 2.800144408 1.235770650 1.427118599
+H 0.182633442 0.467569017 2.590314837
+H 2.855240435 2.086165529 2.100006894
+C 3.737047714 1.549692444 0.245905112
+H 4.749508405 1.171864038 0.428326325
+H 3.376177602 1.091964946 -0.682192859
+H 3.813723268 2.629264301 0.073411242
+C -1.078894381 0.289498930 0.639686981
+H -0.836211108 -0.468655958 -0.113582194
+H -1.908693619 -0.097453906 1.242022662
+H -1.441879821 1.177282313 0.109412612
+Cl 3.841687236 0.289971416 2.381399661
+Cl 0.887704957 0.884090348 -0.845174926
diff --git a/test/testdata/XYZ_files/disrot_reaction/(Z)-(4S)-3,4-Dichlor-2-pentene.xyz b/test/testdata/XYZ_files/disrot_reaction/(Z)-(4S)-3,4-Dichlor-2-pentene.xyz
new file mode 100644
index 0000000000000000000000000000000000000000..29eeef17b13b93bd27c8a1df0669229e874369a6
--- /dev/null
+++ b/test/testdata/XYZ_files/disrot_reaction/(Z)-(4S)-3,4-Dichlor-2-pentene.xyz
@@ -0,0 +1,17 @@
+15
+C5H8Cl2
+C 1.054700965 1.002765196 0.334327564
+C 0.040255974 0.388538936 1.266299519
+C 2.458872640 1.450975150 0.654255698
+H -0.867933292 0.960138089 1.100612020
+H 3.060436943 1.335856540 1.550834626
+C 3.414251962 1.739924746 -0.518501089
+H 4.301261703 1.097511758 -0.478155989
+H 2.924942380 1.566770968 -1.483747921
+H 3.759179785 2.780096103 -0.505196367
+C 0.395377453 0.286335124 2.761305578
+H 0.802624199 1.231464327 3.138120298
+H -0.475919902 0.033851506 3.376285646
+H 1.152268946 -0.488699972 2.927271054
+Cl -0.807618076 -0.900709315 0.552893222
+Cl 0.768030614 0.925783346 -1.410606219
diff --git a/test/testdata/XYZ_files/orca_MEP_trj.xyz b/test/testdata/XYZ_files/orca_MEP_trj.xyz
deleted file mode 100644
index 2b53e073f1c1d1d4021d12f5744e885ad9ab1c6e..0000000000000000000000000000000000000000
--- a/test/testdata/XYZ_files/orca_MEP_trj.xyz
+++ /dev/null
@@ -1,70 +0,0 @@
-5
-Coordinates from ORCA-job orca_MEP E -151.964708369560
- O -0.630322 1.097308 -0.719547
- H -0.470313 1.581277 0.101354
- O 0.590710 -1.475670 0.097782
- H 0.746709 -1.429325 1.066436
- H -0.236785 0.226410 -0.546025
-5
-Coordinates from ORCA-job orca_MEP E -151.964612914495
- O -0.369931 1.021135 -0.681051
- H -0.424285 1.393509 0.206383
- O 0.566419 -1.294813 0.025745
- H 0.660371 -1.175182 0.994292
- H -0.432575 0.055351 -0.545369
-5
-Coordinates from ORCA-job orca_MEP E -151.963690651896
- O -0.370060 0.946812 -0.641941
- H -0.332980 1.316917 0.249123
- O 0.574246 -1.187130 -0.023865
- H 0.547416 -1.039585 0.944856
- H -0.418622 -0.037013 -0.528173
-5
-Coordinates from ORCA-job orca_MEP E -151.961042738855
- O -0.409356 0.904963 -0.621991
- H -0.297841 1.329008 0.249230
- O 0.546289 -1.115640 -0.054693
- H 0.495113 -1.015235 0.914082
- H -0.334204 -0.103095 -0.486628
-5
-Coordinates from ORCA-job orca_MEP E -151.958631621818
- O -0.418330 0.898594 -0.606596
- H -0.294410 1.345199 0.246246
- O 0.517809 -1.084889 -0.076868
- H 0.473979 -0.996138 0.893132
- H -0.279048 -0.162766 -0.455915
-5
-Coordinates from ORCA-job orca_MEP E -151.957517048405
- O -0.424829 0.916311 -0.607119
- H -0.291258 1.354114 0.248880
- O 0.492535 -1.051187 -0.084538
- H 0.470220 -0.996081 0.885989
- H -0.246669 -0.223157 -0.443212
-5
-Coordinates from ORCA-job orca_MEP E -151.961000611748
- O -0.426565 0.987857 -0.624678
- H -0.286567 1.375903 0.258346
- O 0.502013 -1.017900 -0.092253
- H 0.458638 -1.002165 0.878363
- H -0.247520 -0.343694 -0.419777
-5
-Coordinates from ORCA-job orca_MEP E -151.964885993121
- O -0.452134 1.041834 -0.620061
- H -0.248791 1.404979 0.261681
- O 0.544140 -0.957265 -0.089014
- H 0.420514 -1.012128 0.869429
- H -0.263729 -0.477420 -0.422036
-5
-Coordinates from ORCA-job orca_MEP E -151.964493456073
- O -0.631112 1.122533 -0.554730
- H -0.292430 1.585023 0.241010
- O 0.182912 -1.262234 -0.003336
- H 0.545679 -0.995706 0.855334
- H 0.194952 -0.449617 -0.538278
-5
-Coordinates from ORCA-job orca_MEP E -151.964716429842
- O -0.624177 1.325523 -0.617782
- H -0.399440 1.889105 0.154480
- O 0.404509 -1.397035 -0.070556
- H 0.592278 -1.275356 0.869336
- H 0.026829 -0.542237 -0.335478
diff --git a/test/testdata/XYZ_files/orca_NEB-TS_converged.xyz b/test/testdata/XYZ_files/orca_NEB-TS_converged.xyz
deleted file mode 100644
index c0053d37b4ea165565467c26b67543fc50c30a79..0000000000000000000000000000000000000000
--- a/test/testdata/XYZ_files/orca_NEB-TS_converged.xyz
+++ /dev/null
@@ -1,7 +0,0 @@
-5
-Coordinates from ORCA-job orca
- O -0.38363003494771 0.92304641512027 -0.61499786668825
- H -0.31978732959164 1.33370535228138 0.26443337310948
- O 0.46231020533662 -1.07093576753415 -0.08406342021323
- H 0.49774722415633 -0.96637516219327 0.88322060348435
- H -0.25664006495360 -0.21944083767423 -0.44859268969235