diff --git a/rmgpy/rmg/main.py b/rmgpy/rmg/main.py index 801b7e2199..e184244a67 100644 --- a/rmgpy/rmg/main.py +++ b/rmgpy/rmg/main.py @@ -1558,11 +1558,11 @@ def initialize_reaction_threshold_and_react_flags(self): # Load in the restart filter tensors with h5py.File(self.filters_path, 'r') as f: - try: - unimolecular_threshold_restart = f.get('unimolecular_threshold').value - bimolecular_threshold_restart = f.get('bimolecular_threshold').value + if 'unimolecular_threshold' in f.keys(): + unimolecular_threshold_restart = f.get('unimolecular_threshold')[()] + bimolecular_threshold_restart = f.get('bimolecular_threshold')[()] if self.trimolecular: - trimolecular_threshold_restart = f.get('trimolecular_threshold').value + trimolecular_threshold_restart = f.get('trimolecular_threshold')[()] # Expand Thresholds to match number of species in the current model. # Note that we are about to reorder the core species to match the order in the restart seed @@ -1581,7 +1581,7 @@ def initialize_reaction_threshold_and_react_flags(self): filters_found = True - except KeyError: # If we can't find the filters then this is because filtering was not used + else: # If we can't find the filters then this is because filtering was not used logging.warning('No filters were found in file {0}. This is to be expected if the restart ' 'files specified are from an RMG job without reaction filtering. Therefore, ' 'RMG will assume that all of the core species from the restart core seed have ' diff --git a/rmgpy/rmg/mainTest.py b/rmgpy/rmg/mainTest.py index 77fc5aabca..e1699d1fdd 100644 --- a/rmgpy/rmg/mainTest.py +++ b/rmgpy/rmg/mainTest.py @@ -27,13 +27,14 @@ # # ############################################################################### +import logging import os import shutil import unittest from nose.plugins.attrib import attr -from rmgpy.rmg.main import RMG +from rmgpy.rmg.main import RMG, initialize_log from rmgpy.rmg.main import RMG_Memory from rmgpy import get_path from rmgpy import settings @@ -183,6 +184,76 @@ def test_make_cantera_input_file(self): self.fail('The output Cantera file is not loadable in Cantera.') +@attr('functional') +class TestRestartWithFilters(unittest.TestCase): + + @classmethod + def setUpClass(cls): + """A function that is run ONCE before all unit tests in this class.""" + cls.testDir = os.path.join(originalPath, 'rmg', 'test_data', 'restartTest') + cls.outputDir = os.path.join(cls.testDir, 'output_w_filters') + cls.databaseDirectory = settings['database.directory'] + + os.mkdir(cls.outputDir) + initialize_log(logging.INFO, os.path.join(cls.outputDir, 'RMG.log')) + + cls.rmg = RMG(input_file=os.path.join(cls.testDir, 'restart_w_filters.py'), + output_directory=os.path.join(cls.outputDir)) + + def test_restart_with_filters(self): + """ + Test that the RMG restart job with filters included completed without problems + """ + self.rmg.execute() + with open(os.path.join(self.outputDir, 'RMG.log'), 'r') as f: + self.assertIn('MODEL GENERATION COMPLETED', f.read()) + + @classmethod + def tearDownClass(cls): + """A function that is run ONCE after all unit tests in this class.""" + # Reset module level database + import rmgpy.data.rmg + rmgpy.data.rmg.database = None + + # Remove output directory + shutil.rmtree(cls.outputDir) + + +@attr('functional') +class TestRestartNoFilters(unittest.TestCase): + + @classmethod + def setUpClass(cls): + """A function that is run ONCE before all unit tests in this class.""" + cls.testDir = os.path.join(originalPath, 'rmg', 'test_data', 'restartTest') + cls.outputDir = os.path.join(cls.testDir, 'output_no_filters') + cls.databaseDirectory = settings['database.directory'] + + os.mkdir(cls.outputDir) + initialize_log(logging.INFO, os.path.join(cls.outputDir, 'RMG.log')) + + cls.rmg = RMG(input_file=os.path.join(cls.testDir, 'restart_no_filters.py'), + output_directory=os.path.join(cls.outputDir)) + + def test_restart_no_filters(self): + """ + Test that the RMG restart job with no filters included completed without problems + """ + self.rmg.execute() + with open(os.path.join(self.outputDir, 'RMG.log'), 'r') as f: + self.assertIn('MODEL GENERATION COMPLETED', f.read()) + + @classmethod + def tearDownClass(cls): + """A function that is run ONCE after all unit tests in this class.""" + # Reset module level database + import rmgpy.data.rmg + rmgpy.data.rmg.database = None + + # Remove output directory + shutil.rmtree(cls.outputDir) + + class TestCanteraOutput(unittest.TestCase): def setUp(self): diff --git a/rmgpy/rmg/test_data/restartTest/restart_no_filters.py b/rmgpy/rmg/test_data/restartTest/restart_no_filters.py new file mode 100644 index 0000000000..e435bf7b0a --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/restart_no_filters.py @@ -0,0 +1,57 @@ +restartFromSeed(path='seed_no_filters') + +# Data sources +database( + thermoLibraries = ['primaryThermoLibrary'], + reactionLibraries = [], + seedMechanisms = [], + kineticsDepositories = ['training'], + kineticsFamilies = ['H_Abstraction','Disproportionation','R_Recombination', + 'Birad_recombination', 'Birad_R_Recombination'], + kineticsEstimator = 'rate rules', +) + +# List of species +species( + label='H2', + reactive=True, + structure=SMILES("[H][H]"), +) +species( + label='O2', + reactive=True, + structure=SMILES("[O][O]"), +) + +# Reaction systems +simpleReactor( + temperature=(1000,'K'), + pressure=(1.0,'bar'), + initialMoleFractions={ + 'H2':.67, 'O2':.33, + }, + terminationConversion={ + 'H2': 0.9, + }, + terminationTime=(1e6,'s'), +) + +simulator( + atol=1e-16, + rtol=1e-8, +) + +model( + toleranceKeepInEdge=0.0, + toleranceMoveToCore=0.001, + toleranceInterruptSimulation=0.001, + maximumEdgeSpecies=100000, +) + +options( + units='si', + generateOutputHTML=True, + generatePlots=False, + saveEdgeSpecies=True, + saveSimulationProfiles=True, +) diff --git a/rmgpy/rmg/test_data/restartTest/restart_w_filters.py b/rmgpy/rmg/test_data/restartTest/restart_w_filters.py new file mode 100644 index 0000000000..d6bbde5025 --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/restart_w_filters.py @@ -0,0 +1,52 @@ +restartFromSeed(path='seed_w_filters') + +# Data sources +database( + thermoLibraries = ['primaryThermoLibrary'], + reactionLibraries = [], + seedMechanisms = [], + kineticsDepositories = ['training'], + kineticsFamilies = 'default', + kineticsEstimator = 'rate rules', +) + +# List of species +species( + label='ethane', + reactive=True, + structure=SMILES("CC"), +) + +# Reaction systems +simpleReactor( + temperature=(1350,'K'), + pressure=(1.0,'bar'), + initialMoleFractions={ + "ethane": 1.0, + }, + terminationConversion={ + 'ethane': 0.9, + }, + terminationTime=(1e6,'s'), +) + +simulator( + atol=1e-16, + rtol=1e-8, +) + +model( + toleranceKeepInEdge=0.0, + toleranceMoveToCore=0.1, + toleranceInterruptSimulation=0.1, + maximumEdgeSpecies=100000, + filterReactions=True, +) + +options( + units='si', + generateOutputHTML=True, + generatePlots=False, + saveEdgeSpecies=True, + saveSimulationProfiles=True, +) diff --git a/rmgpy/rmg/test_data/restartTest/seed_no_filters/filters/filters.h5 b/rmgpy/rmg/test_data/restartTest/seed_no_filters/filters/filters.h5 new file mode 100644 index 0000000000..82daee09f5 Binary files /dev/null and b/rmgpy/rmg/test_data/restartTest/seed_no_filters/filters/filters.h5 differ diff --git a/rmgpy/rmg/test_data/restartTest/seed_no_filters/filters/species_map.yml b/rmgpy/rmg/test_data/restartTest/seed_no_filters/filters/species_map.yml new file mode 100644 index 0000000000..cfa52d00f6 --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_no_filters/filters/species_map.yml @@ -0,0 +1,49 @@ +- '1 Ar u0 p4 c0 + + ' +- '1 He u0 p1 c0 + + ' +- '1 Ne u0 p4 c0 + + ' +- '1 N u0 p1 c0 {2,T} + + 2 N u0 p1 c0 {1,T} + + ' +- '1 H u0 p0 c0 {2,S} + + 2 H u0 p0 c0 {1,S} + + ' +- 'multiplicity 3 + + 1 O u1 p2 c0 {2,S} + + 2 O u1 p2 c0 {1,S} + + ' +- 'multiplicity 2 + + 1 H u1 p0 c0 + + ' +- 'multiplicity 2 + + 1 O u0 p2 c0 {2,S} {3,S} + + 2 O u1 p2 c0 {1,S} + + 3 H u0 p0 c0 {1,S} + + ' +- '1 O u0 p2 c0 {2,S} {3,S} + + 2 O u0 p2 c0 {1,S} {4,S} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {2,S} + + ' diff --git a/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed/dictionary.txt b/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed/dictionary.txt new file mode 100644 index 0000000000..529362cfb2 --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed/dictionary.txt @@ -0,0 +1,25 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +[O]O +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + diff --git a/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed/reactions.py b/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed/reactions.py new file mode 100644 index 0000000000..88a9891b60 --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed/reactions.py @@ -0,0 +1,122 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "seed" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=True +entry( + index = 0, + label = "H + H <=> H2", + degeneracy = 0.5, + duplicate = True, + kinetics = Arrhenius(A=(5.45e+10,'cm^3/(mol*s)'), n=0, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(278,'K'), Tmax=(372,'K'), comment="""Matched reaction 56 H + H <=> H2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 56 H + H <=> H2 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] +family: R_Recombination +""", +) + +entry( + index = 1, + label = "H + H <=> H2", + degeneracy = 0.5, + duplicate = True, + kinetics = Arrhenius(A=(5.45e+10,'cm^3/(mol*s)'), n=0, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(278,'K'), Tmax=(372,'K'), comment="""Matched reaction 56 H + H <=> H2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 56 H + H <=> H2 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] +family: R_Recombination +""", +) + +entry( + index = 2, + label = "O2 + H2 <=> H + [O]O", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K'), comment="""Matched reaction 306 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training + This reaction matched rate rule [H2;O2b] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 306 H2 + O2 <=> HO2_r12 + H in H_Abstraction/training +This reaction matched rate rule [H2;O2b] +family: H_Abstraction +""", +) + +entry( + index = 3, + label = "O2 + H <=> [O]O", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.79e+10,'cm^3/(mol*s)'), n=1, Ea=(1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(6000,'K'), comment="""Matched reaction 104 O2 + H <=> HO2-2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 104 O2 + H <=> HO2-2 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C] +family: R_Recombination +""", +) + +entry( + index = 4, + label = "H + OO <=> [O]O + H2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.23502,'m^3/(mol*s)'), n=1.634, Ea=(25.4634,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O/H/NonDeO;H_rad] + [H2O2;Y_rad] for rate rule [H2O2;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using average of templates [O/H/NonDeO;H_rad] + [H2O2;Y_rad] for rate rule [H2O2;H_rad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: H_Abstraction +""", +) + +entry( + index = 5, + label = "H + [O]O <=> OO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5250.69,'m^3/(mol*s)'), n=1.27262, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C + Total Standard Deviation in ln(k): 11.5401827615 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C + Total Standard Deviation in ln(k): 11.5401827615 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_N-2CNO->C_Ext-2NO-R_N-2NO->N_N-3R!H->C] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 6, + label = "[O]O + [O]O <=> O2 + OO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 405 HO2_r3 + HO2_r12 <=> H2O2 + O2 in H_Abstraction/training + This reaction matched rate rule [Orad_O_H;O_rad/NonDeO] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 405 HO2_r3 + HO2_r12 <=> H2O2 + O2 in H_Abstraction/training +This reaction matched rate rule [Orad_O_H;O_rad/NonDeO] +family: H_Abstraction +""", +) + diff --git a/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed_edge/dictionary.txt b/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed_edge/dictionary.txt new file mode 100644 index 0000000000..cad545cb70 --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed_edge/dictionary.txt @@ -0,0 +1,21 @@ +O(T) +multiplicity 3 +1 O u2 p2 c0 + +OH(D) +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +[O]O +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OO +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + diff --git a/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed_edge/reactions.py b/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed_edge/reactions.py new file mode 100644 index 0000000000..a6868dd52b --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_no_filters/seed_edge/reactions.py @@ -0,0 +1,39 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "seed_edge" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=True +entry( + index = 0, + label = "O(T) + OH(D) <=> [O]O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(15.4803,'m^3/(mol*s)'), n=1.88017, Ea=(5.1666,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] + Euclidian distance = 1.0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using template [O_rad;O_birad] for rate rule [O_pri_rad;O_birad] +Euclidian distance = 1.0 +family: Birad_R_Recombination +""", +) + +entry( + index = 1, + label = "OH(D) + OH(D) <=> OO", + degeneracy = 0.5, + kinetics = Arrhenius(A=(7.85e+12,'cm^3/(mol*s)','+|-',6.02e+12), n=(0,'','+|-',0.5), Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(400,'K'), comment="""Matched reaction 96 OH + OH <=> H2O2 in R_Recombination/training + This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 96 OH + OH <=> H2O2 in R_Recombination/training +This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_1COS->O_N-2R->C] +family: R_Recombination +""", +) + diff --git a/rmgpy/rmg/test_data/restartTest/seed_w_filters/filters/filters.h5 b/rmgpy/rmg/test_data/restartTest/seed_w_filters/filters/filters.h5 new file mode 100644 index 0000000000..9e551730cc Binary files /dev/null and b/rmgpy/rmg/test_data/restartTest/seed_w_filters/filters/filters.h5 differ diff --git a/rmgpy/rmg/test_data/restartTest/seed_w_filters/filters/species_map.yml b/rmgpy/rmg/test_data/restartTest/seed_w_filters/filters/species_map.yml new file mode 100644 index 0000000000..df55de3c85 --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_w_filters/filters/species_map.yml @@ -0,0 +1,247 @@ +- '1 Ar u0 p4 c0 + + ' +- '1 He u0 p1 c0 + + ' +- '1 Ne u0 p4 c0 + + ' +- '1 N u0 p1 c0 {2,T} + + 2 N u0 p1 c0 {1,T} + + ' +- '1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {1,S} + + 5 H u0 p0 c0 {1,S} + + 6 H u0 p0 c0 {2,S} + + 7 H u0 p0 c0 {2,S} + + 8 H u0 p0 c0 {2,S} + + ' +- 'multiplicity 2 + + 1 C u1 p0 c0 {2,S} {3,S} {4,S} + + 2 H u0 p0 c0 {1,S} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {1,S} + + ' +- 'multiplicity 2 + + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + + 2 C u1 p0 c0 {1,S} {6,S} {7,S} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {1,S} + + 5 H u0 p0 c0 {1,S} + + 6 H u0 p0 c0 {2,S} + + 7 H u0 p0 c0 {2,S} + + ' +- '1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + + 2 H u0 p0 c0 {1,S} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {1,S} + + 5 H u0 p0 c0 {1,S} + + ' +- 'multiplicity 2 + + 1 H u1 p0 c0 + + ' +- '1 C u0 p0 c0 {2,D} {3,S} {4,S} + + 2 C u0 p0 c0 {1,D} {5,S} {6,S} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {1,S} + + 5 H u0 p0 c0 {2,S} + + 6 H u0 p0 c0 {2,S} + + ' +- '1 H u0 p0 c0 {2,S} + + 2 H u0 p0 c0 {1,S} + + ' +- 'multiplicity 2 + + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + + 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} + + 3 C u1 p0 c0 {1,S} {9,S} {10,S} + + 4 H u0 p0 c0 {1,S} + + 5 H u0 p0 c0 {1,S} + + 6 H u0 p0 c0 {2,S} + + 7 H u0 p0 c0 {2,S} + + 8 H u0 p0 c0 {2,S} + + 9 H u0 p0 c0 {3,S} + + 10 H u0 p0 c0 {3,S} + + ' +- 'multiplicity 2 + + 1 C u0 p0 c0 {2,D} {3,S} {4,S} + + 2 C u1 p0 c0 {1,D} {5,S} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {1,S} + + 5 H u0 p0 c0 {2,S} + + ' +- '1 C u0 p0 c0 {2,T} {3,S} + + 2 C u0 p0 c0 {1,T} {4,S} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {2,S} + + ' +- '1 C u0 p0 c0 {2,D} {3,S} {4,S} + + 2 C u0 p1 c0 {1,D} + + 3 H u0 p0 c0 {1,S} + + 4 H u0 p0 c0 {1,S} + + ' +- 'multiplicity 2 + + 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} + + 2 C u0 p0 c0 {1,S} {4,D} {7,S} + + 3 C u1 p0 c0 {1,S} {8,S} {9,S} + + 4 C u0 p0 c0 {2,D} {10,S} {11,S} + + 5 H u0 p0 c0 {1,S} + + 6 H u0 p0 c0 {1,S} + + 7 H u0 p0 c0 {2,S} + + 8 H u0 p0 c0 {3,S} + + 9 H u0 p0 c0 {3,S} + + 10 H u0 p0 c0 {4,S} + + 11 H u0 p0 c0 {4,S} + + ' +- 'multiplicity 2 + + 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} + + 2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} + + 3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} + + 4 C u1 p0 c0 {1,S} {10,S} {11,S} + + 5 H u0 p0 c0 {1,S} + + 6 H u0 p0 c0 {2,S} + + 7 H u0 p0 c0 {2,S} + + 8 H u0 p0 c0 {3,S} + + 9 H u0 p0 c0 {3,S} + + 10 H u0 p0 c0 {4,S} + + 11 H u0 p0 c0 {4,S} + + ' +- 'multiplicity 2 + + 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} + + 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} + + 3 C u0 p0 c0 {1,S} {4,D} {10,S} + + 4 C u1 p0 c0 {3,D} {11,S} + + 5 H u0 p0 c0 {1,S} + + 6 H u0 p0 c0 {1,S} + + 7 H u0 p0 c0 {2,S} + + 8 H u0 p0 c0 {2,S} + + 9 H u0 p0 c0 {2,S} + + 10 H u0 p0 c0 {3,S} + + 11 H u0 p0 c0 {4,S} + + ' +- 'multiplicity 2 + + 1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} + + 2 C u0 p0 c0 {1,S} {3,D} {8,S} + + 3 C u0 p0 c0 {2,D} {4,S} {9,S} + + 4 C u1 p0 c0 {3,S} {10,S} {11,S} + + 5 H u0 p0 c0 {1,S} + + 6 H u0 p0 c0 {1,S} + + 7 H u0 p0 c0 {1,S} + + 8 H u0 p0 c0 {2,S} + + 9 H u0 p0 c0 {3,S} + + 10 H u0 p0 c0 {4,S} + + 11 H u0 p0 c0 {4,S} + + ' diff --git a/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed/dictionary.txt b/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed/dictionary.txt new file mode 100644 index 0000000000..3af4fbf4d4 --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed/dictionary.txt @@ -0,0 +1,139 @@ +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +ethane +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +[CH2]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[CH]=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C#C +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +[C]=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[CH2]CC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH2]C1CC1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH]=CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C=C[CH]C +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + diff --git a/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed/reactions.py b/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed/reactions.py new file mode 100644 index 0000000000..3c4d5b43af --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed/reactions.py @@ -0,0 +1,473 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "seed" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=True +entry( + index = 0, + label = "[CH3] + [CH3] <=> ethane", + degeneracy = 0.5, + kinetics = Arrhenius(A=(9.45e+14,'cm^3/(mol*s)'), n=-0.538, Ea=(135.1,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training + This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 9 CH3 + CH3 <=> C2H6 in R_Recombination/training +This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing] +family: R_Recombination +""", +) + +entry( + index = 1, + label = "[CH3] + ethane <=> CH4 + C[CH2]", + degeneracy = 6.0, + kinetics = Arrhenius(A=(35,'cm^3/(mol*s)'), n=3.44, Ea=(10384,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K'), comment="""Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training + This reaction matched rate rule [C/H3/Cs\H3;C_methyl] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 215 C2H6 + CH3_r3 <=> C2H5b + CH4 in H_Abstraction/training +This reaction matched rate rule [C/H3/Cs\H3;C_methyl] +family: H_Abstraction +""", +) + +entry( + index = 2, + label = "H + C[CH2] <=> ethane", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C] +family: R_Recombination +""", +) + +entry( + index = 3, + label = "H + [CH3] <=> CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C] +family: R_Recombination +""", +) + +entry( + index = 4, + label = "H + C[CH2] <=> ethane", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 58 H + C2H5 <=> C2H6-2 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C] +family: R_Recombination +""", +) + +entry( + index = 5, + label = "H + C=C <=> C[CH2]", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.62e+08,'cm^3/(mol*s)'), n=1.64, Ea=(4.22584,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2541 H + C2H4 <=> C2H5-2 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-HH;HJ] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2541 H + C2H4 <=> C2H5-2 in R_Addition_MultipleBond/training +This reaction matched rate rule [Cds-HH_Cds-HH;HJ] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 6, + label = "[CH3] + C[CH2] <=> CH4 + C=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training + This reaction matched rate rule [C_methyl;Cmethyl_Csrad] + family: Disproportionation"""), + longDesc = +""" +Matched reaction 5 CH3 + C2H5 <=> CH4 + C2H4 in Disproportionation/training +This reaction matched rate rule [C_methyl;Cmethyl_Csrad] +family: Disproportionation +""", +) + +entry( + index = 7, + label = "C[CH2] + C[CH2] <=> C=C + ethane", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.9e+13,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training + This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] + family: Disproportionation"""), + longDesc = +""" +Matched reaction 6 C2H5 + C2H5-2 <=> C2H6 + C2H4 in Disproportionation/training +This reaction matched rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +family: Disproportionation +""", +) + +entry( + index = 8, + label = "H + ethane <=> H2 + C[CH2]", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training + This reaction matched rate rule [C/H3/Cs\H3;H_rad] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 210 C2H6 + H <=> C2H5b + H2_p in H_Abstraction/training +This reaction matched rate rule [C/H3/Cs\H3;H_rad] +family: H_Abstraction +""", +) + +entry( + index = 9, + label = "H + C[CH2] <=> H2 + C=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 4 H + C2H5 <=> H2 + C2H4 in Disproportionation/training + This reaction matched rate rule [H_rad;Cmethyl_Csrad] + family: Disproportionation"""), + longDesc = +""" +Matched reaction 4 H + C2H5 <=> H2 + C2H4 in Disproportionation/training +This reaction matched rate rule [H_rad;Cmethyl_Csrad] +family: Disproportionation +""", +) + +entry( + index = 10, + label = "H + CH4 <=> H2 + [CH3]", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4100,'cm^3/(mol*s)'), n=3.156, Ea=(8755,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training + This reaction matched rate rule [C_methane;H_rad] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training +This reaction matched rate rule [C_methane;H_rad] +family: H_Abstraction +""", +) + +entry( + index = 11, + label = "H + H <=> H2", + degeneracy = 0.5, + kinetics = Arrhenius(A=(5.45e+10,'cm^3/(mol*s)'), n=0, Ea=(6.276,'kJ/mol'), T0=(1,'K'), Tmin=(278,'K'), Tmax=(372,'K'), comment="""Matched reaction 56 H + H <=> H2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 56 H + H <=> H2 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_2R->H] +family: R_Recombination +""", +) + +entry( + index = 12, + label = "[CH3] + C=C <=> [CH2]CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.41, Ea=(23.5559,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 219 CH3 + C2H4 <=> C3H7 in R_Addition_MultipleBond/training +This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-HHH] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 13, + label = "H + [CH]=C <=> C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.21e+14,'cm^3/(mol*s)','+|-',4.82e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 60 H + C2H3 <=> C2H4 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 60 H + C2H3 <=> C2H4 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] +family: R_Recombination +""", +) + +entry( + index = 14, + label = "CH4 + [CH]=C <=> [CH3] + C=C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.02236,'cm^3/(mol*s)'), n=4.34, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 843 C2H3 + CH4b <=> C2H4 + CH3_p23 in H_Abstraction/training + This reaction matched rate rule [Cd/H2/NonDeC;C_methyl] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 843 C2H3 + CH4b <=> C2H4 + CH3_p23 in H_Abstraction/training +This reaction matched rate rule [Cd/H2/NonDeC;C_methyl] +family: H_Abstraction +""", +) + +entry( + index = 15, + label = "[CH]=C + ethane <=> C=C + C[CH2]", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00108,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 775 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training + This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 775 C2H3 + C2H6 <=> C2H4 + C2H5 in H_Abstraction/training +This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H2/Cs\H3] +family: H_Abstraction +""", +) + +entry( + index = 16, + label = "H + C=C <=> H2 + [CH]=C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(240,'cm^3/(mol*s)'), n=3.62, Ea=(11266,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 217 C2H4 + H <=> C2H3_p + H2_p in H_Abstraction/training + This reaction matched rate rule [Cd/H2/NonDeC;H_rad] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 217 C2H4 + H <=> C2H3_p + H2_p in H_Abstraction/training +This reaction matched rate rule [Cd/H2/NonDeC;H_rad] +family: H_Abstraction +""", +) + +entry( + index = 17, + label = "[CH]=C + C[CH2] <=> C=C + C=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training + This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] + family: Disproportionation"""), + longDesc = +""" +Matched reaction 11 C2H3-2 + C2H5 <=> C2H4-2 + C2H4 in Disproportionation/training +This reaction matched rate rule [Cd_pri_rad;Cmethyl_Csrad] +family: Disproportionation +""", +) + +entry( + index = 18, + label = "H + C#C <=> [CH]=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.03e+09,'cm^3/(mol*s)'), n=1.64, Ea=(8.82824,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2697 H + C2H2 <=> C2H3-2 in R_Addition_MultipleBond/training + This reaction matched rate rule [Ct-H_Ct-H;HJ] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2697 H + C2H2 <=> C2H3-2 in R_Addition_MultipleBond/training +This reaction matched rate rule [Ct-H_Ct-H;HJ] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 19, + label = "[CH]=C + C[CH2] <=> C#C + ethane", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] + Euclidian distance = 3.1622776601683795 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cs;Cds/H2_d_Crad] +Euclidian distance = 3.1622776601683795 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 20, + label = "[CH3] + [CH]=C <=> CH4 + C#C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_methyl;Cds/H2_d_Crad] +Euclidian distance = 2.23606797749979 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 21, + label = "[CH]=C + [CH]=C <=> C#C + C=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +Euclidian distance = 2.23606797749979 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 22, + label = "H + [CH]=C <=> H2 + C#C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(678.823,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;Cds/H2_d_Rrad] for rate rule [H_rad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [H_rad;Cds/H2_d_Rrad] for rate rule [H_rad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 23, + label = "[C]=C <=> C#C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.59971e+13,'s^-1'), n=-0.201832, Ea=(34.0789,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdH2] + Euclidian distance = 1.7320508075688772 + Multiplied by reaction path degeneracy 2.0 + family: Singlet_Carbene_Intra_Disproportionation"""), + longDesc = +""" +Estimated using template [singletcarbene_CH;singletcarbene;CH] for rate rule [CdJ2=C;CdJ2;CdH2] +Euclidian distance = 1.7320508075688772 +Multiplied by reaction path degeneracy 2.0 +family: Singlet_Carbene_Intra_Disproportionation +""", +) + +entry( + index = 24, + label = "[CH]=C + C=C <=> [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(28600,'cm^3/(mol*s)'), n=2.41, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 234 C2H3 + C2H4 <=> C4H7-3 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-HH;CdsJ-H] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 234 C2H3 + C2H4 <=> C4H7-3 in R_Addition_MultipleBond/training +This reaction matched rate rule [Cds-HH_Cds-HH;CdsJ-H] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 25, + label = "[CH2]CC=C <=> [CH2]C1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.32e+08,'s^-1'), n=0.97, Ea=(8.9,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 335 C4H7 <=> C4H7-2 in Intra_R_Add_Exocyclic/training + This reaction matched rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H] + family: Intra_R_Add_Exocyclic"""), + longDesc = +""" +Matched reaction 335 C4H7 <=> C4H7-2 in Intra_R_Add_Exocyclic/training +This reaction matched rate rule [R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H] +family: Intra_R_Add_Exocyclic +""", +) + +entry( + index = 26, + label = "C#C + C[CH2] <=> [CH]=CCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2254 C2H2 + C2H5 <=> C4H7-6 in R_Addition_MultipleBond/training + This reaction matched rate rule [Ct-H_Ct-H;CsJ-CsHH] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2254 C2H2 + C2H5 <=> C4H7-6 in R_Addition_MultipleBond/training +This reaction matched rate rule [Ct-H_Ct-H;CsJ-CsHH] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 27, + label = "[CH]=CCC <=> [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(111300,'s^-1'), n=2.23, Ea=(44.3086,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: intra_H_migration"""), + longDesc = +""" +Estimated using template [R4H_DSS;Cd_rad_out_singleH;Cs_H_out] for rate rule [R4H_DSS;Cd_rad_out_singleH;Cs_H_out_2H] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 3.0 +family: intra_H_migration +""", +) + +entry( + index = 28, + label = "[CH2]CC=C <=> C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.72e+06,'s^-1'), n=1.99, Ea=(27.2,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 84 C:CC[CH2] <=> C:C[CH]C in intra_H_migration/training + This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd] + family: intra_H_migration"""), + longDesc = +""" +Matched reaction 84 C:CC[CH2] <=> C:C[CH]C in intra_H_migration/training +This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/Cd] +family: intra_H_migration +""", +) + +entry( + index = 29, + label = "[CH]=CCC <=> C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.846e+10,'s^-1'), n=0.74, Ea=(145.185,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 194 C4H7-4 <=> C4H7-5 in intra_H_migration/training + This reaction matched rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] + family: intra_H_migration"""), + longDesc = +""" +Matched reaction 194 C4H7-4 <=> C4H7-5 in intra_H_migration/training +This reaction matched rate rule [R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC] +family: intra_H_migration +""", +) + diff --git a/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed_edge/dictionary.txt b/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed_edge/dictionary.txt new file mode 100644 index 0000000000..07a695c48c --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed_edge/dictionary.txt @@ -0,0 +1,1148 @@ +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +ethane +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +CH2(T) +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +[CH3] +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C[CH2] +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +[CH]C +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u2 p0 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +[CH2][CH2] +multiplicity 3 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CCCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +[CH]C-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p1 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C=C +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +[CH2]CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +[CH2]CC[CH2] +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u1 p0 c0 {2,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C1CCC1 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[CH2]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[CH]CC +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u2 p0 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C=CC +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +[CH2][CH]C +multiplicity 3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +[CH2]C[CH2] +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C[CH]C +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +[CH]=C +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +[CH2]CCCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +[C]=C +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +[CH]=[CH] +multiplicity 3 +1 C u1 p0 c0 {2,D} {3,S} +2 C u1 p0 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +[C]#C +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C#C +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +[CH]=CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +[CH]=CC[CH2] +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u1 p0 c0 {2,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +[CH]=CC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +[CH]=CC=[CH] +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u1 p0 c0 {1,D} {7,S} +4 C u1 p0 c0 {2,D} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +[CH2]C=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {5,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +[CH2]CC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH]CC=C +multiplicity 3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 C u2 p0 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +[CH2][CH]C[CH2] +multiplicity 4 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH]1CCC1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u1 p0 c0 {2,S} {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C=CC=C +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +[CH2][CH]C=C +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +[CH2]C[C]=C +multiplicity 3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C=[C]CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +[CH2]C[CH]CC[CH2] +multiplicity 4 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 C u1 p0 c0 {3,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +[CH2]CC([CH2])C[CH2] +multiplicity 4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {12,S} {13,S} +6 C u1 p0 c0 {3,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +[CH2]CC1CCC1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +6 C u1 p0 c0 {5,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +[CH2]C[CH]C +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C=CCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +[CH2]CCCC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u1 p0 c0 {3,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +[CH]=CC[CH]C[CH2] +multiplicity 4 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u1 p0 c0 {2,S} {13,S} {14,S} +6 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +[CH]=CC([CH2])C[CH2] +multiplicity 4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 C u1 p0 c0 {2,S} {11,S} {12,S} +6 C u1 p0 c0 {3,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +[CH]=CCCC=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +[CH2]C1CC1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +[CH]1CC1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +[CH]C1CC1 +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u2 p0 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +[CH2]C([CH2])[CH2] +multiplicity 4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=C1CC1 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +[CH2][C]1CC1 +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u1 p0 c0 {3,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +[CH2]C1[CH]C1 +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 C u1 p0 c0 {1,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C[C]1CC1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CC1[CH]C1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {2,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[CH]=CCC +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +[C]=CCC +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u2 p0 c0 {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +C#CCC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +[CH]=C[CH2] +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u2 p0 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +[CH]=C[CH]C +multiplicity 3 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u2 p0 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +[CH]=[C]CC +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {4,D} +4 C u1 p0 c0 {3,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +C=C[CH]C +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C=C=CC +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[CH2]C=[C]C +multiplicity 3 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,D} {8,S} +3 C u1 p0 c0 {2,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +[CH2][C]=CC +multiplicity 3 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u1 p0 c0 {4,S} {9,S} {10,S} +4 C u1 p0 c0 {2,D} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C[C]=CC +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +[CH2][CH]CC +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {4,S} {10,S} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CC=CC +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C[CH][CH]C +multiplicity 3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u1 p0 c0 {2,S} {3,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +[CH2]CC([CH2])[CH]C +multiplicity 4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u1 p0 c0 {1,S} {14,S} {15,S} +6 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +[CH2][CH]C(C)C[CH2] +multiplicity 4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u1 p0 c0 {4,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +[CH2]C1CCC1C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +[CH2]CCC=CC +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +[CH2]CC[CH][CH]C +multiplicity 4 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {5,S} {15,S} +5 C u1 p0 c0 {3,S} {4,S} {14,S} +6 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C[CH]C1CCC1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u1 p0 c0 {1,S} {5,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +[CH2]CC(C)C=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u1 p0 c0 {2,S} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +[CH]=CC([CH2])[CH]C +multiplicity 4 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u1 p0 c0 {1,S} {13,S} {14,S} +6 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +[CH]=CC(C)[CH][CH2] +multiplicity 4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u1 p0 c0 {3,S} {13,S} {14,S} +6 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +[CH]=CCC=CC +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {13,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u1 p0 c0 {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +[CH]=CC[CH][CH]C +multiplicity 4 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {4,S} {13,S} +4 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u1 p0 c0 {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +[CH]=CC(C)C=C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + diff --git a/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed_edge/reactions.py b/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed_edge/reactions.py new file mode 100644 index 0000000000..a9801b751f --- /dev/null +++ b/rmgpy/rmg/test_data/restartTest/seed_w_filters/seed_edge/reactions.py @@ -0,0 +1,3041 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "seed_edge" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=True +entry( + index = 0, + label = "CH2(S) + CH4 <=> ethane", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.74695e+06,'m^3/(mol*s)'), n=0.189, Ea=(-1.48147,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: 1,2_Insertion_carbene"""), + longDesc = +""" +Estimated using template [carbene;Cs_H] for rate rule [carbene;C_methane] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 4.0 +family: 1,2_Insertion_carbene +""", +) + +entry( + index = 1, + label = "H + CH2(T) <=> [CH3]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;Birad] +Euclidian distance = 0 +family: Birad_R_Recombination +""", +) + +entry( + index = 2, + label = "CH2(T) + CH4 <=> [CH3] + [CH3]", + degeneracy = 4.0, + kinetics = Arrhenius(A=(853.285,'m^3/(mol*s)'), n=1.28167, Ea=(45.4197,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cs_H;CH2_triplet] + [C_methane;Y_1centerbirad] for rate rule [C_methane;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using average of templates [Cs_H;CH2_triplet] + [C_methane;Y_1centerbirad] for rate rule [C_methane;CH2_triplet] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 4.0 +family: H_Abstraction +""", +) + +entry( + index = 3, + label = "CH2(T) + [CH3] <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] + Euclidian distance = 2.0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using template [Y_rad;Birad] for rate rule [C_methyl;Birad] +Euclidian distance = 2.0 +family: Birad_R_Recombination +""", +) + +entry( + index = 4, + label = "H + [CH]C <=> C[CH2]", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;Birad] +Euclidian distance = 0 +family: Birad_R_Recombination +""", +) + +entry( + index = 5, + label = "H + [CH2][CH2] <=> C[CH2]", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.56573e+08,'m^3/(mol*s)'), n=0.0631113, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0175378549852, var=0.221368827459, Tref=1000.0, N=8, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C + Total Standard Deviation in ln(k): 0.987289785558 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C + Total Standard Deviation in ln(k): 0.987289785558 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Recombination +""", +) + +entry( + index = 6, + label = "H2 + CH2(S) <=> CH4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] + Euclidian distance = 1.0 + family: 1,2_Insertion_carbene"""), + longDesc = +""" +Estimated using template [carbene;R_H] for rate rule [carbene;H2] +Euclidian distance = 1.0 +family: 1,2_Insertion_carbene +""", +) + +entry( + index = 7, + label = "CH2(T) + ethane <=> [CH3] + C[CH2]", + degeneracy = 6.0, + kinetics = Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using template [C/H3/Cs\H3;Y_1centerbirad] for rate rule [C/H3/Cs\H3;CH2_triplet] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 6.0 +family: H_Abstraction +""", +) + +entry( + index = 8, + label = "CH4 + [CH]C <=> [CH3] + C[CH2]", + degeneracy = 4.0, + kinetics = Arrhenius(A=(200651,'m^3/(mol*s)'), n=0.833333, Ea=(64.9405,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_methane;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using an average for rate rule [C_methane;Y_1centerbirad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 4.0 +family: H_Abstraction +""", +) + +entry( + index = 9, + label = "[CH3] + C[CH2] <=> CCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.23e+15,'cm^3/(mol*s)'), n=-0.562, Ea=(20.5,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training + This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 10 CH3 + C2H5 <=> C3H8 in R_Recombination/training +This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] +family: R_Recombination +""", +) + +entry( + index = 10, + label = "[CH]C + ethane <=> C[CH2] + C[CH2]", + degeneracy = 6.0, + kinetics = Arrhenius(A=(115724,'m^3/(mol*s)'), n=0.933333, Ea=(51.9937,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using an average for rate rule [C/H3/Cs\H3;Y_1centerbirad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: H_Abstraction +""", +) + +entry( + index = 11, + label = "C[CH2] + C[CH2] <=> CCCC", + degeneracy = 0.5, + kinetics = Arrhenius(A=(8.73e+14,'cm^3/(mol*s)'), n=-0.699, Ea=(-3.2,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2000,'K'), comment="""Matched reaction 11 C2H5 + C2H5 <=> C4H10 in R_Recombination/training + This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 11 C2H5 + C2H5 <=> C4H10 in R_Recombination/training +This reaction matched rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R_4R!H->C] +family: R_Recombination +""", +) + +entry( + index = 12, + label = "H2 + CH2(T) <=> H + [CH3]", + degeneracy = 2.0, + kinetics = Arrhenius(A=(397.245,'m^3/(mol*s)'), n=1.18, Ea=(53.7679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [X_H;CH2_triplet] + [H2;Y_1centerbirad] for rate rule [H2;CH2_triplet] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using average of templates [X_H;CH2_triplet] + [H2;Y_1centerbirad] for rate rule [H2;CH2_triplet] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: H_Abstraction +""", +) + +entry( + index = 13, + label = "H2 + [CH]C <=> H + C[CH2]", + degeneracy = 2.0, + kinetics = Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using an average for rate rule [H2;Y_1centerbirad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: H_Abstraction +""", +) + +entry( + index = 14, + label = "[CH]C-2 <=> C=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.84394e+15,'s^-1'), n=-1.07844, Ea=(56.8484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH3] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 3.0 + family: Singlet_Carbene_Intra_Disproportionation"""), + longDesc = +""" +Estimated using template [CsJ2-C;singletcarbene;CH] for rate rule [CsJ2-C;CsJ2H;CH3] +Euclidian distance = 1.4142135623730951 +Multiplied by reaction path degeneracy 3.0 +family: Singlet_Carbene_Intra_Disproportionation +""", +) + +entry( + index = 15, + label = "CH2(T) + C[CH2] <=> [CH3] + C=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training + This reaction matched rate rule [CH2_triplet;Cmethyl_Csrad] + family: Disproportionation"""), + longDesc = +""" +Matched reaction 3 CH2 + C2H5 <=> CH3 + C2H4 in Disproportionation/training +This reaction matched rate rule [CH2_triplet;Cmethyl_Csrad] +family: Disproportionation +""", +) + +entry( + index = 16, + label = "[CH]C + C[CH2] <=> C=C + C[CH2]", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 17, + label = "[CH2][CH2] + C[CH2] <=> C=C + C[CH2]", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad + Exact match found for rate rule [Y_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 5 used for Y_rad;Cmethyl_Csrad +Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 18, + label = "C=C + C[CH2] <=> [CH2]CCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4240,'cm^3/(mol*s)'), n=2.41, Ea=(21.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 220 C2H4 + C2H5 <=> C4H9-2 in R_Addition_MultipleBond/training +This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 19, + label = "[CH2]CC[CH2] <=> C=C + C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 20, + label = "C=C + C=C <=> C1CCC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.92e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] + Euclidian distance = 3.605551275463989 + family: 2+2_cycloaddition_Cd"""), + longDesc = +""" +Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_2H] +Euclidian distance = 3.605551275463989 +family: 2+2_cycloaddition_Cd +""", +) + +entry( + index = 21, + label = "CH2(S) + C[CH2] <=> [CH2]CC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(215646,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;R_H] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: 1,2_Insertion_carbene"""), + longDesc = +""" +Estimated using an average for rate rule [carbene;R_H] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: 1,2_Insertion_carbene +""", +) + +entry( + index = 22, + label = "CH2(T) + C[CH2] <=> [CH2]CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cs;Birad] +Euclidian distance = 3.0 +family: Birad_R_Recombination +""", +) + +entry( + index = 23, + label = "H + [CH]CC <=> [CH2]CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;Birad] +Euclidian distance = 0 +family: Birad_R_Recombination +""", +) + +entry( + index = 24, + label = "H + C=CC <=> [CH2]CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.36e+08,'cm^3/(mol*s)'), n=1.64, Ea=(7.78224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2554 H + propene_2 <=> C3H7-4 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-CsH_Cds-HH;HJ] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2554 H + propene_2 <=> C3H7-4 in R_Addition_MultipleBond/training +This reaction matched rate rule [Cds-CsH_Cds-HH;HJ] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 25, + label = "[CH3] + [CH2][CH2] <=> [CH2]CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.86084e+09,'m^3/(mol*s)'), n=-0.614675, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0056097018252, var=3.01068616167, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C + Total Standard Deviation in ln(k): 3.4925765058 + Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C + Total Standard Deviation in ln(k): 3.4925765058 +Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Recombination +""", +) + +entry( + index = 26, + label = "H + [CH2][CH]C <=> [CH2]CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.17499e+07,'m^3/(mol*s)'), n=0.115342, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.5401827615 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.5401827615 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 27, + label = "H + [CH2]C[CH2] <=> [CH2]CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.835e+08,'m^3/(mol*s)'), n=0.115342, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.5401827615 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C + Total Standard Deviation in ln(k): 11.5401827615 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_N-Sp-4R!H=3C_Sp-4R!H-3C] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Recombination +""", +) + +entry( + index = 28, + label = "C[CH]C <=> [CH2]CC", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.86e+09,'s^-1'), n=1.32, Ea=(168.615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 146 C3H7-2 <=> C3H7 in intra_H_migration/training + This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC] + family: intra_H_migration"""), + longDesc = +""" +Matched reaction 146 C3H7-2 <=> C3H7 in intra_H_migration/training +This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC] +family: intra_H_migration +""", +) + +entry( + index = 29, + label = "C[CH2] + [CH]CC <=> C=C + [CH2]CC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 30, + label = "C[CH2] + [CH2][CH]C <=> C=C + [CH2]CC", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad + Exact match found for rate rule [Y_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 5 used for Y_rad;Cmethyl_Csrad +Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 31, + label = "C[CH2] + [CH2]C[CH2] <=> C=C + [CH2]CC", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 32, + label = "[CH]=C + CCC <=> C=C + [CH2]CC", + degeneracy = 6.0, + kinetics = Arrhenius(A=(4.48919e-10,'m^3/(mol*s)'), n=4.71, Ea=(14.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using average of templates [C/H3/Cs;Cd_Cd\H2_pri_rad] + [C/H3/Cs\H2\Cs;Cd_rad] for rate rule [C/H3/Cs\H2\Cs;Cd_Cd\H2_pri_rad] +Euclidian distance = 2.0 +Multiplied by reaction path degeneracy 6.0 +family: H_Abstraction +""", +) + +entry( + index = 33, + label = "C=C + [CH2]CC <=> [CH2]CCCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4240,'cm^3/(mol*s)'), n=2.41, Ea=(21.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Addition_MultipleBond"""), + longDesc = +""" +From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Addition_MultipleBond +""", +) + +entry( + index = 34, + label = "H + CCC <=> H2 + [CH2]CC", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0166382,'m^3/(mol*s)'), n=2.718, Ea=(27.1788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [C/H3/Cs\OneNonDe;H_rad] + [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;H_rad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using average of templates [C/H3/Cs\OneNonDe;H_rad] + [C/H3/Cs\H2\Cs;Y_rad] for rate rule [C/H3/Cs\H2\Cs;H_rad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 6.0 +family: H_Abstraction +""", +) + +entry( + index = 35, + label = "H + [C]=C <=> [CH]=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;Birad] +Euclidian distance = 0 +family: Birad_R_Recombination +""", +) + +entry( + index = 36, + label = "H + [CH]=[CH] <=> [CH]=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.28966e+26,'m^3/(mol*s)'), n=-5.36567, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.38384058707, var=325.386444698, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C + Total Standard Deviation in ln(k): 47.1770308805 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C + Total Standard Deviation in ln(k): 47.1770308805 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Recombination +""", +) + +entry( + index = 37, + label = "[CH]C + C[CH2] <=> [CH]=C + ethane", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.9203e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;CH_s_Rbirad] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [C_rad/H2/Cs;XH_Rrad_birad] for rate rule [C_rad/H2/Cs;CH_s_Rbirad] +Euclidian distance = 3.0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 38, + label = "[CH3] + [CH]C <=> CH4 + [CH]=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;CH_s_Rbirad] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;CH_s_Rbirad] +Euclidian distance = 2.23606797749979 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 39, + label = "[CH]=C + [CH]C <=> [CH]=C + C=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Cd_pri_rad;CH_s_Rbirad] +Euclidian distance = 2.23606797749979 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 40, + label = "[C]=C + C[CH2] <=> [CH]=C + C=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 41, + label = "[CH]=[CH] + C[CH2] <=> [CH]=C + C=C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad + Exact match found for rate rule [Y_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 5 used for Y_rad;Cmethyl_Csrad +Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 42, + label = "H + [CH]C <=> H2 + [CH]=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.44e+09,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;XH_s_Rbirad] for rate rule [H_rad;CH_s_Rbirad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [H_rad;XH_s_Rbirad] for rate rule [H_rad;CH_s_Rbirad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 43, + label = "H + [C]#C <=> C#C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 61 H + C2H <=> C2H2 in R_Recombination/training + This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C] + family: R_Recombination"""), + longDesc = +""" +Matched reaction 61 H + C2H <=> C2H2 in R_Recombination/training +This reaction matched rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_N-Sp-3C-2C] +family: R_Recombination +""", +) + +entry( + index = 44, + label = "CH2(T) + [CH]=C <=> [CH3] + C#C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(340,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CH2_triplet;Cds/H2_d_Crad] + Euclidian distance = 1.4142135623730951 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [CH2_triplet;Cds/H2_d_Crad] +Euclidian distance = 1.4142135623730951 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 45, + label = "CH4 + [C]#C <=> [CH3] + C#C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 317 C2H + CH4b <=> C2H2 + CH3_p1 in H_Abstraction/training + This reaction matched rate rule [Ct/H/NonDeC;C_methyl] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 317 C2H + CH4b <=> C2H2 + CH3_p1 in H_Abstraction/training +This reaction matched rate rule [Ct/H/NonDeC;C_methyl] +family: H_Abstraction +""", +) + +entry( + index = 46, + label = "[CH3] + C#C <=> [CH]=CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(133800,'cm^3/(mol*s)'), n=2.41, Ea=(28.3257,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training + This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2253 C2H2 + CH3 <=> C3H5-2 in R_Addition_MultipleBond/training +This reaction matched rate rule [Ct-H_Ct-H;CsJ-HHH] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 47, + label = "[CH]=C + [CH]C <=> C#C + C[CH2]", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 48, + label = "[CH]=C + [CH2][CH2] <=> C#C + C[CH2]", + degeneracy = 4.0, + kinetics = Arrhenius(A=(413106,'m^3/(mol*s)'), n=0.308563, Ea=(4.59142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 4.0 +family: Disproportionation +""", +) + +entry( + index = 49, + label = "[C]#C + ethane <=> C#C + C[CH2]", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 324 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training + This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 324 C2H + C2H6 <=> C2H2 + C2H5 in H_Abstraction/training +This reaction matched rate rule [Ct/H/NonDeC;C_rad/H2/Cs\H3] +family: H_Abstraction +""", +) + +entry( + index = 50, + label = "H2 + [C]#C <=> H + C#C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 308 H2 + C2H <=> C2H2 + H in H_Abstraction/training + This reaction matched rate rule [Ct/H/NonDeC;H_rad] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 308 H2 + C2H <=> C2H2 + H in H_Abstraction/training +This reaction matched rate rule [Ct/H/NonDeC;H_rad] +family: H_Abstraction +""", +) + +entry( + index = 51, + label = "[CH]=CC[CH2] <=> C#C + C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 52, + label = "[C]#C + C[CH2] <=> C#C + C=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training + This reaction matched rate rule [Ct_rad/Ct;Cmethyl_Csrad] + family: Disproportionation"""), + longDesc = +""" +Matched reaction 12 C2H + C2H5 <=> C2H2 + C2H4 in Disproportionation/training +This reaction matched rate rule [Ct_rad/Ct;Cmethyl_Csrad] +family: Disproportionation +""", +) + +entry( + index = 53, + label = "[C]=C + [CH]=C <=> C#C + [CH]=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 54, + label = "[CH]=[CH] + [CH]=C <=> C#C + [CH]=C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(413106,'m^3/(mol*s)'), n=0.308563, Ea=(4.59142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 4.0 +family: Disproportionation +""", +) + +entry( + index = 55, + label = "[C]#C + [CH]C <=> C#C + [CH]=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(18.2301,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Ct_rad/Ct;CH_s_Rbirad] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [Ct_rad/Ct;CH_s_Rbirad] +Euclidian distance = 2.23606797749979 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 56, + label = "[C]#C + C=C <=> C#C + [CH]=C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(9.96578e+06,'m^3/(mol*s)'), n=0, Ea=(54.5805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Cd_H;Ct_rad/Ct] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using average of templates [Cd_H;Ct_rad/Ct] + [Cd/H2/NonDeC;Y_rad] for rate rule [Cd/H2/NonDeC;Ct_rad/Ct] +Euclidian distance = 2.0 +Multiplied by reaction path degeneracy 4.0 +family: H_Abstraction +""", +) + +entry( + index = 57, + label = "C#C + [CH]=C <=> [CH]=CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.168e+07,'cm^3/(mol*s)'), n=1.997, Ea=(5.452,'kcal/mol'), T0=(1,'K'), comment="""Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training + This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 196 C2H2 + C2H3 <=> C4H5-8 in R_Addition_MultipleBond/training +This reaction matched rate rule [Ct-H_Ct-H;CdsJ-H] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 58, + label = "[CH]=CC=[CH] <=> C#C + C#C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 59, + label = "[C]#C + [CH]=C <=> C#C + C#C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Ct_rad/Ct;Cds/H2_d_Crad] +Euclidian distance = 2.23606797749979 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 60, + label = "CH2(T) + [CH2]C=C <=> [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.45208e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad] + Euclidian distance = 3.0 + Multiplied by reaction path degeneracy 2.0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using template [Y_rad;Birad] for rate rule [C_rad/H2/Cd;Birad] +Euclidian distance = 3.0 +Multiplied by reaction path degeneracy 2.0 +family: Birad_R_Recombination +""", +) + +entry( + index = 61, + label = "H + [CH]CC=C <=> [CH2]CC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;Birad] +Euclidian distance = 0 +family: Birad_R_Recombination +""", +) + +entry( + index = 62, + label = "[CH2][CH]C[CH2] <=> [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Intra_Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Intra_Disproportionation +""", +) + +entry( + index = 63, + label = "[CH2]CC=C <=> [CH]1CCC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+07,'s^-1'), n=1.08, Ea=(30.4,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 14 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training + This reaction matched rate rule [R4_Cs_HH_D;doublebond_intra_pri_2H;radadd_intra_cs2H] + family: Intra_R_Add_Endocyclic"""), + longDesc = +""" +Matched reaction 14 C_CCCJ <=> cyclobutyl in Intra_R_Add_Endocyclic/training +This reaction matched rate rule [R4_Cs_HH_D;doublebond_intra_pri_2H;radadd_intra_cs2H] +family: Intra_R_Add_Endocyclic +""", +) + +entry( + index = 64, + label = "H + C=CC=C <=> [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.24e+08,'cm^3/(mol*s)'), n=1.64, Ea=(10.0416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2580 H + C4H6-2 <=> C4H7-11 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-CdH_Cds-HH;HJ] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2580 H + C4H6-2 <=> C4H7-11 in R_Addition_MultipleBond/training +This reaction matched rate rule [Cds-CdH_Cds-HH;HJ] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 65, + label = "[CH]=C + [CH2][CH2] <=> [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.6161e+09,'m^3/(mol*s)'), n=-0.685207, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.691788023649, var=1.05747121089, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.79969848986 + Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R + Total Standard Deviation in ln(k): 3.79969848986 +Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C_Ext-1C-R] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Recombination +""", +) + +entry( + index = 66, + label = "H + [CH2][CH]C=C <=> [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.25196e+07,'m^3/(mol*s)'), n=0.255122, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing + Total Standard Deviation in ln(k): 11.5401827615 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing + Total Standard Deviation in ln(k): 11.5401827615 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Recombination +""", +) + +entry( + index = 67, + label = "H + [CH2]C[C]=C <=> [CH2]CC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.22275e+29,'m^3/(mol*s)'), n=-6.20388, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=10.070721229, var=800.140618875, Tref=1000.0, N=2, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R + Total Standard Deviation in ln(k): 82.0107735588 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R + Total Standard Deviation in ln(k): 82.0107735588 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 68, + label = "H + [CH]=CC[CH2] <=> [CH2]CC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.98828e+07,'m^3/(mol*s)'), n=0.00561861, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.07954496089, var=4.22925582891, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C + Total Standard Deviation in ln(k): 6.83519320067 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C + Total Standard Deviation in ln(k): 6.83519320067 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 69, + label = "C=[C]CC <=> [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.304e+09,'s^-1'), n=1.24, Ea=(151.879,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 204 C4H7-8 <=> C4H7-9 in intra_H_migration/training + This reaction matched rate rule [R3H_SS_Cs;C_rad_out_2H;Cd_H_out_doubleC] + family: intra_H_migration"""), + longDesc = +""" +Matched reaction 204 C4H7-8 <=> C4H7-9 in intra_H_migration/training +This reaction matched rate rule [R3H_SS_Cs;C_rad_out_2H;Cd_H_out_doubleC] +family: intra_H_migration +""", +) + +entry( + index = 70, + label = "[CH2]C[CH]CC[CH2] <=> C=C + [CH2]CC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 71, + label = "[CH2]CC([CH2])C[CH2] <=> C=C + [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1e+13,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 72, + label = "C=C + [CH2]CC=C <=> [CH2]CC1CCC1", + degeneracy = 2.0, + duplicate = True, + kinetics = Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] + Euclidian distance = 3.605551275463989 + Multiplied by reaction path degeneracy 2.0 + family: 2+2_cycloaddition_Cd"""), + longDesc = +""" +Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd_2H] +Euclidian distance = 3.605551275463989 +Multiplied by reaction path degeneracy 2.0 +family: 2+2_cycloaddition_Cd +""", +) + +entry( + index = 73, + label = "C=C + [CH2]CC=C <=> [CH2]CC1CCC1", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(6.92e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_HNd] + Euclidian distance = 4.47213595499958 + family: 2+2_cycloaddition_Cd"""), + longDesc = +""" +Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H_HNd] +Euclidian distance = 4.47213595499958 +family: 2+2_cycloaddition_Cd +""", +) + +entry( + index = 74, + label = "[CH]=C + [CH2]CC[CH2] <=> C=C + [CH2]CC=C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(4.84e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad + Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad +Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 4.0 +family: Disproportionation +""", +) + +entry( + index = 75, + label = "[CH]=C + [CH2]C[CH]C <=> C=C + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad + Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad +Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 76, + label = "C[CH2] + [CH]CC=C <=> C=C + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 77, + label = "C[CH2] + [CH2][CH]C=C <=> C=C + [CH2]CC=C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.314e+15,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad + Exact match found for rate rule [Y_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 5 used for Y_rad;Cmethyl_Csrad +Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 78, + label = "C[CH2] + [CH2]C[C]=C <=> C=C + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] +Euclidian distance = 2.0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 79, + label = "C[CH2] + [CH]=CC[CH2] <=> C=C + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad + Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad +Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 80, + label = "[CH]=C + C=CCC <=> C=C + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(0.00054,'cm^3/(mol*s)'), n=4.55, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using an average for rate rule [C/H3/Cs;Cd_Cd\H2_pri_rad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: H_Abstraction +""", +) + +entry( + index = 81, + label = "C=C + [CH2]CC=C <=> [CH2]CCCC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4240,'cm^3/(mol*s)'), n=2.41, Ea=(21.171,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH + Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Addition_MultipleBond"""), + longDesc = +""" +From training reaction 220 used for Cds-HH_Cds-HH;CsJ-CsHH +Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CsHH] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Addition_MultipleBond +""", +) + +entry( + index = 82, + label = "H + [CH2]CC[CH2] <=> H2 + [CH2]CC=C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(7.24e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for H_rad;C/H2/Nd_Csrad + Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 18 used for H_rad;C/H2/Nd_Csrad +Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 4.0 +family: Disproportionation +""", +) + +entry( + index = 83, + label = "H + [CH2]C[CH]C <=> H2 + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 4 used for H_rad;Cmethyl_Csrad + Exact match found for rate rule [H_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 4 used for H_rad;Cmethyl_Csrad +Exact match found for rate rule [H_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 84, + label = "H + C=CCC <=> H2 + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(34.2,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K'), comment="""From training reaction 111 used for C/H3/Cs;H_rad + Exact match found for rate rule [C/H3/Cs;H_rad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction"""), + longDesc = +""" +From training reaction 111 used for C/H3/Cs;H_rad +Exact match found for rate rule [C/H3/Cs;H_rad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: H_Abstraction +""", +) + +entry( + index = 85, + label = "[CH]=CC[CH]C[CH2] <=> C#C + [CH2]CC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 86, + label = "[CH]=CC([CH2])C[CH2] <=> C#C + [CH2]CC=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 87, + label = "[C]#C + [CH2]CC[CH2] <=> C#C + [CH2]CC=C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(2.412e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 31 used for Ct_rad/Ct;C/H2/Nd_Csrad + Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 31 used for Ct_rad/Ct;C/H2/Nd_Csrad +Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 4.0 +family: Disproportionation +""", +) + +entry( + index = 88, + label = "[C]#C + [CH2]C[CH]C <=> C#C + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.083e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad + Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad +Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 89, + label = "[CH]=C + [CH]CC=C <=> C#C + [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 90, + label = "[CH]=C + [CH2][CH]C=C <=> C#C + [CH2]CC=C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(413106,'m^3/(mol*s)'), n=0.308563, Ea=(4.59142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 4.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 4.0 +family: Disproportionation +""", +) + +entry( + index = 91, + label = "[CH]=C + [CH2]C[C]=C <=> C#C + [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad] + Euclidian distance = 3.1622776601683795 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad] +Euclidian distance = 3.1622776601683795 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 92, + label = "[CH]=C + [CH]=CC[CH2] <=> C#C + [CH2]CC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_pri_rad;Cds/H2_d_Crad] +Euclidian distance = 2.23606797749979 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 93, + label = "[C]#C + C=CCC <=> C#C + [CH2]CC=C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.806e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [C/H3/Cs;Ct_rad/Ct] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using an average for rate rule [C/H3/Cs;Ct_rad/Ct] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: H_Abstraction +""", +) + +entry( + index = 94, + label = "C#C + [CH2]CC=C <=> [CH]=CCCC=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.41, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2254 used for Ct-H_Ct-H;CsJ-CsHH + Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Addition_MultipleBond"""), + longDesc = +""" +From training reaction 2254 used for Ct-H_Ct-H;CsJ-CsHH +Exact match found for rate rule [Ct-H_Ct-H;CsJ-CsHH] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Addition_MultipleBond +""", +) + +entry( + index = 95, + label = "CH2(S) + [CH2]C=C <=> [CH2]C1CC1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.13244e+08,'m^3/(mol*s)'), n=-0.441667, Ea=(7.08269,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [carbene;mb_db] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: 1+2_Cycloaddition"""), + longDesc = +""" +Estimated using an average for rate rule [carbene;mb_db] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: 1+2_Cycloaddition +""", +) + +entry( + index = 96, + label = "[CH2]C1CC1 <=> [CH]1CCC1", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.31121e+11,'s^-1'), n=0.64, Ea=(159.935,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: 1,2_shiftC"""), + longDesc = +""" +Estimated using template [cCs(-HC)CJ;CsJ;C] for rate rule [cCs(-HC)CJ;CsJ-HH;C] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: 1,2_shiftC +""", +) + +entry( + index = 97, + label = "CH2(T) + [CH]1CC1 <=> [CH2]C1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/NonDeC;Birad] + Euclidian distance = 3.0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using template [Y_rad;Birad] for rate rule [C_rad/H/NonDeC;Birad] +Euclidian distance = 3.0 +family: Birad_R_Recombination +""", +) + +entry( + index = 98, + label = "H + [CH]C1CC1 <=> [CH2]C1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;Birad] +Euclidian distance = 0 +family: Birad_R_Recombination +""", +) + +entry( + index = 99, + label = "[CH2]C([CH2])[CH2] <=> [CH2]C1CC1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(2.21691e+11,'s^-1'), n=0.0476667, Ea=(8.08907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: Birad_recombination"""), + longDesc = +""" +Estimated using template [Rn;C_rad_out_2H;Cpri_rad_out_2H] for rate rule [R3_SS;C_rad_out_2H;Cpri_rad_out_2H] +Euclidian distance = 2.0 +Multiplied by reaction path degeneracy 3.0 +family: Birad_recombination +""", +) + +entry( + index = 100, + label = "[CH2][CH]C[CH2] <=> [CH2]C1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.94212e+13,'s^-1'), n=0.0123667, Ea=(5.39457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] + Euclidian distance = 2.0 + family: Birad_recombination"""), + longDesc = +""" +Estimated using average of templates [Rn;Y_rad_out;Cpri_rad_out_2H] + [R3_SS;Y_rad_out;Ypri_rad_out] for rate rule [R3_SS;Y_rad_out;Cpri_rad_out_2H] +Euclidian distance = 2.0 +family: Birad_recombination +""", +) + +entry( + index = 101, + label = "H + C=C1CC1 <=> [CH2]C1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.00507518,'m^3/(mol*s)'), n=2.82235, Ea=(-4.83599,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 102 used for Cds-CsCs_Cds-HH;HJ + Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond"""), + longDesc = +""" +From training reaction 102 used for Cds-CsCs_Cds-HH;HJ +Exact match found for rate rule [Cds-CsCs_Cds-HH;HJ] +Euclidian distance = 0 +family: R_Addition_MultipleBond +""", +) + +entry( + index = 102, + label = "H + [CH2][C]1CC1 <=> [CH2]C1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.62514e+08,'m^3/(mol*s)'), n=-0.277158, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0171165426824, var=1.95021798231, Tref=1000.0, N=11, correlation='Root_1R->H_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing + Total Standard Deviation in ln(k): 2.84262303871 + Exact match found for rate rule [Root_1R->H_2R-inRing] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing + Total Standard Deviation in ln(k): 2.84262303871 +Exact match found for rate rule [Root_1R->H_2R-inRing] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 103, + label = "H + [CH2]C1[CH]C1 <=> [CH2]C1CC1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.62514e+08,'m^3/(mol*s)'), n=-0.277158, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0171165426824, var=1.95021798231, Tref=1000.0, N=11, correlation='Root_1R->H_2R-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing + Total Standard Deviation in ln(k): 2.84262303871 + Exact match found for rate rule [Root_1R->H_2R-inRing] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_2R-inRing + Total Standard Deviation in ln(k): 2.84262303871 +Exact match found for rate rule [Root_1R->H_2R-inRing] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 104, + label = "C[C]1CC1 <=> [CH2]C1CC1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(1.374e+10,'s^-1'), n=1.08, Ea=(169.034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 168 C4H7-2 <=> C4H7-3 in intra_H_migration/training + This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3] + family: intra_H_migration"""), + longDesc = +""" +Matched reaction 168 C4H7-2 <=> C4H7-3 in intra_H_migration/training +This reaction matched rate rule [R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3] +family: intra_H_migration +""", +) + +entry( + index = 105, + label = "CC1[CH]C1 <=> [CH2]C1CC1", + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.77203e+08,'s^-1'), n=1.395, Ea=(192.255,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] for rate rule [R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 3.0 + family: intra_H_migration"""), + longDesc = +""" +Estimated using template [R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H] for rate rule [R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 3.0 +family: intra_H_migration +""", +) + +entry( + index = 106, + label = "CH2(S) + [CH]=CC <=> [CH]=CCC", + degeneracy = 3.0, + duplicate = True, + kinetics = Arrhenius(A=(1.87e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.146, Ea=(0.0118826,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 6 used for carbene;C_pri/Cd + Exact match found for rate rule [carbene;C_pri/Cd] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: 1,2_Insertion_carbene"""), + longDesc = +""" +From training reaction 6 used for carbene;C_pri/Cd +Exact match found for rate rule [carbene;C_pri/Cd] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: 1,2_Insertion_carbene +""", +) + +entry( + index = 107, + label = "CH2(S) + [CH]=CC <=> [CH]=CCC", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;RR'] for rate rule [carbene;Cs_Cd] + Euclidian distance = 2.0 + family: 1,2_Insertion_carbene"""), + longDesc = +""" +Estimated using template [carbene;RR'] for rate rule [carbene;Cs_Cd] +Euclidian distance = 2.0 +family: 1,2_Insertion_carbene +""", +) + +entry( + index = 108, + label = "H + [C]=CCC <=> [CH]=CCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;Birad] +Euclidian distance = 0 +family: Birad_R_Recombination +""", +) + +entry( + index = 109, + label = "H + C#CCC <=> [CH]=CCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.276e+10,'cm^3/(mol*s)'), n=1.103, Ea=(20.5476,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 139 used for Ct-Cs_Ct-H;HJ + Exact match found for rate rule [Ct-Cs_Ct-H;HJ] + Euclidian distance = 0 + family: R_Addition_MultipleBond"""), + longDesc = +""" +From training reaction 139 used for Ct-Cs_Ct-H;HJ +Exact match found for rate rule [Ct-Cs_Ct-H;HJ] +Euclidian distance = 0 +family: R_Addition_MultipleBond +""", +) + +entry( + index = 110, + label = "[CH3] + [CH]=C[CH2] <=> [CH]=CCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.28654e+07,'m^3/(mol*s)'), n=-0.211676, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00579809229276, var=0.287312654976, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H + Total Standard Deviation in ln(k): 1.0891372184 + Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H + Total Standard Deviation in ln(k): 1.0891372184 +Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 111, + label = "[CH]=[CH] + C[CH2] <=> [CH]=CCC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.86084e+09,'m^3/(mol*s)'), n=-0.614675, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0056097018252, var=3.01068616167, Tref=1000.0, N=5, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C + Total Standard Deviation in ln(k): 3.4925765058 + Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C + Total Standard Deviation in ln(k): 3.4925765058 +Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Sp-3R!H-2R_3R!H->C_2R->C] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Recombination +""", +) + +entry( + index = 112, + label = "H + [CH]=C[CH]C <=> [CH]=CCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.98828e+07,'m^3/(mol*s)'), n=0.00561861, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.07954496089, var=4.22925582891, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C + Total Standard Deviation in ln(k): 6.83519320067 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C + Total Standard Deviation in ln(k): 6.83519320067 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 113, + label = "H + [CH]=CC[CH2] <=> [CH]=CCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.98828e+07,'m^3/(mol*s)'), n=0.00561861, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.07954496089, var=4.22925582891, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C + Total Standard Deviation in ln(k): 6.83519320067 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C + Total Standard Deviation in ln(k): 6.83519320067 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 114, + label = "H + [CH]=[C]CC <=> [CH]=CCC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.64483e+26,'m^3/(mol*s)'), n=-5.36567, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.38384058707, var=325.386444698, Tref=1000.0, N=6, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C + Total Standard Deviation in ln(k): 47.1770308805 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C + Total Standard Deviation in ln(k): 47.1770308805 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 115, + label = "[CH]=CCC <=> C=[C]CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.08e+06,'s^-1'), n=1.99, Ea=(105.437,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] + Euclidian distance = 0 + family: intra_H_migration"""), + longDesc = +""" +From training reaction 17 used for R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd +Exact match found for rate rule [R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd] +Euclidian distance = 0 +family: intra_H_migration +""", +) + +entry( + index = 116, + label = "CH2(S) + [CH2]C=C <=> C=C[CH]C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',0.25), n=-0.324, Ea=(-3.91204,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 4 used for carbene;Cd_pri + Exact match found for rate rule [carbene;Cd_pri] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: 1,2_Insertion_carbene"""), + longDesc = +""" +From training reaction 4 used for carbene;Cd_pri +Exact match found for rate rule [carbene;Cd_pri] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 4.0 +family: 1,2_Insertion_carbene +""", +) + +entry( + index = 117, + label = "CH2(T) + [CH]=CC <=> C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad] + Euclidian distance = 2.0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad] +Euclidian distance = 2.0 +family: Birad_R_Recombination +""", +) + +entry( + index = 118, + label = "H + [CH]=C[CH]C <=> C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] + Euclidian distance = 0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;Birad] +Euclidian distance = 0 +family: Birad_R_Recombination +""", +) + +entry( + index = 119, + label = "[CH2][CH]C[CH2] <=> C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.898e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Intra_Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Intra_Disproportionation +""", +) + +entry( + index = 120, + label = "C=C[CH]C <=> CC1[CH]C1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H] + Euclidian distance = 2.0 + family: Intra_R_Add_Endocyclic"""), + longDesc = +""" +Estimated using template [R3_D;doublebond_intra_pri;radadd_intra_cs2H] for rate rule [R3_D;doublebond_intra_pri_HNd_Cs;radadd_intra_cs2H] +Euclidian distance = 2.0 +family: Intra_R_Add_Endocyclic +""", +) + +entry( + index = 121, + label = "H + C=C=CC <=> C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.46e+08,'cm^3/(mol*s)'), n=1.64, Ea=(15.8155,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2714 H + C4H6-4 <=> C4H7-13 in R_Addition_MultipleBond/training + This reaction matched rate rule [Ca_Cds-HH;HJ] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2714 H + C4H6-4 <=> C4H7-13 in R_Addition_MultipleBond/training +This reaction matched rate rule [Ca_Cds-HH;HJ] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 122, + label = "[CH3] + [CH]=C[CH2] <=> C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.28654e+07,'m^3/(mol*s)'), n=-0.211676, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00579809229276, var=0.287312654976, Tref=1000.0, N=3, correlation='Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H + Total Standard Deviation in ln(k): 1.0891372184 + Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H + Total Standard Deviation in ln(k): 1.0891372184 +Exact match found for rate rule [Root_N-1R->H_N-1CClNOSSi->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-3R!H-R_N-Sp-3R!H=2R_Sp-4R!H=3R!H] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 123, + label = "H + [CH2][CH]C=C <=> C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.25196e+07,'m^3/(mol*s)'), n=0.255122, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing + Total Standard Deviation in ln(k): 11.5401827615 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing + Total Standard Deviation in ln(k): 11.5401827615 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_N-Sp-3R!H=2C_3R!H->C_Sp-3C-2C_Ext-3C-R_Sp-4R!H=3C_N-3C-inRing] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Recombination +""", +) + +entry( + index = 124, + label = "H + [CH2]C=[C]C <=> C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.55409e+91,'m^3/(mol*s)'), n=-24.7026, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.5401827615 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R + Total Standard Deviation in ln(k): 11.5401827615 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_Ext-2C-R_Ext-3R!H-R] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 125, + label = "H + [CH2][C]=CC <=> C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.98828e+07,'m^3/(mol*s)'), n=0.00561861, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.07954496089, var=4.22925582891, Tref=1000.0, N=3, correlation='Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C + Total Standard Deviation in ln(k): 6.83519320067 + Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] + Euclidian distance = 0 + family: R_Recombination"""), + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C + Total Standard Deviation in ln(k): 6.83519320067 +Exact match found for rate rule [Root_1R->H_N-2R-inRing_N-2R->H_N-2CNOS->S_2CNO->C_Ext-2C-R_Sp-3R!H=2C_3R!H->C] +Euclidian distance = 0 +family: R_Recombination +""", +) + +entry( + index = 126, + label = "C[C]=CC <=> C=C[CH]C", + degeneracy = 3.0, + duplicate = True, + kinetics = Arrhenius(A=(2.58e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 198 C4H7-6 <=> C4H7-7 in intra_H_migration/training + This reaction matched rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC] + family: intra_H_migration"""), + longDesc = +""" +Matched reaction 198 C4H7-6 <=> C4H7-7 in intra_H_migration/training +This reaction matched rate rule [R2H_S;C_rad_out_2H;Cd_H_out_doubleC] +family: intra_H_migration +""", +) + +entry( + index = 127, + label = "C[C]=CC <=> C=C[CH]C", + degeneracy = 3.0, + duplicate = True, + kinetics = Arrhenius(A=(2.58e+09,'s^-1'), n=1.08, Ea=(161.921,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 198 C4H7-6 <=> C4H7-7 in intra_H_migration/training + This reaction matched rate rule [R3H_SD;C_rad_out_2H;Cd_H_out_singleNd] + family: intra_H_migration"""), + longDesc = +""" +Matched reaction 198 C4H7-6 <=> C4H7-7 in intra_H_migration/training +This reaction matched rate rule [R3H_SD;C_rad_out_2H;Cd_H_out_singleNd] +family: intra_H_migration +""", +) + +entry( + index = 128, + label = "[CH]=C + [CH]C <=> C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.22604e+07,'m^3/(mol*s)'), n=-0.594572, Ea=(56.8079,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad] + Euclidian distance = 2.0 + family: Birad_R_Recombination"""), + longDesc = +""" +Estimated using template [Y_rad;Birad] for rate rule [Cd_pri_rad;Birad] +Euclidian distance = 2.0 +family: Birad_R_Recombination +""", +) + +entry( + index = 129, + label = "H + C=CC=C <=> C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.62e+08,'cm^3/(mol*s)'), n=1.64, Ea=(-1.96648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2544 H + C4H6 <=> C4H7-9 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-CdH;HJ] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2544 H + C4H6 <=> C4H7-9 in R_Addition_MultipleBond/training +This reaction matched rate rule [Cds-HH_Cds-CdH;HJ] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 130, + label = "C=[C]CC <=> C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.66329e+10,'s^-1'), n=0.993, Ea=(157.679,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: intra_H_migration"""), + longDesc = +""" +Estimated using an average for rate rule [R2H_S;Cd_rad_out_Cd;Cs_H_out_H/NonDeC] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: intra_H_migration +""", +) + +entry( + index = 131, + label = "C[CH2] + [CH2][CH]CC <=> ethane + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.9e+12,'cm^3/(mol*s)','*|/',1.4), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad + Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 21 used for C_rad/H2/Cs;C/H2/Nd_Csrad +Exact match found for rate rule [C_rad/H2/Cs;C/H2/Nd_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 132, + label = "C[CH2] + [CH2]C[CH]C <=> ethane + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(4.61353e+06,'m^3/(mol*s)'), n=-0.07, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [C_rad/H2/Cs;XH_s_Rrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 133, + label = "ethane + C=C[CH]C <=> C[CH2] + CC=CC", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.0876,'cm^3/(mol*s)'), n=4.34, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 871 used for C/H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2 + Exact match found for rate rule [C/H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction"""), + longDesc = +""" +From training reaction 871 used for C/H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2 +Exact match found for rate rule [C/H3/Cs\H3;C_rad/H2/Cd\H_Cd\H2] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: H_Abstraction +""", +) + +entry( + index = 134, + label = "C[CH2] + C[CH][CH]C <=> ethane + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.38e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.35, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad + Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 6 used for C_rad/H2/Cs;Cmethyl_Csrad +Exact match found for rate rule [C_rad/H2/Cs;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 135, + label = "ethane + C=C[CH]C <=> C[CH2] + C=CCC", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.054,'cm^3/(mol*s)'), n=4.34, Ea=(89.1192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 872 C4H7-4 + C2H6 <=> C4H8-4 + C2H5 in H_Abstraction/training + This reaction matched rate rule [C/H3/Cs\H3;C_rad/H/CdCs] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 872 C4H7-4 + C2H6 <=> C4H8-4 + C2H5 in H_Abstraction/training +This reaction matched rate rule [C/H3/Cs\H3;C_rad/H/CdCs] +family: H_Abstraction +""", +) + +entry( + index = 136, + label = "[CH3] + [CH2][CH]CC <=> CH4 + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(28364.9,'m^3/(mol*s)'), n=0.416667, Ea=(0.734524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Cs_rad;C/H2/Nd_Csrad] for rate rule [C_methyl;C/H2/Nd_Csrad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 137, + label = "[CH3] + [CH2]C[CH]C <=> CH4 + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(6.79429e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 138, + label = "[CH3] + CC=CC <=> CH4 + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 759 CH3_r3 + C4H8-2 <=> CH4b + C4H7-2 in H_Abstraction/training + This reaction matched rate rule [C_methane;C_rad/H2/Cd\H_Cd\H2] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 759 CH3_r3 + C4H8-2 <=> CH4b + C4H7-2 in H_Abstraction/training +This reaction matched rate rule [C_methane;C_rad/H2/Cd\H_Cd\H2] +family: H_Abstraction +""", +) + +entry( + index = 139, + label = "[CH3] + C[CH][CH]C <=> CH4 + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(3.62278e+07,'m^3/(mol*s)'), n=-0.391667, Ea=(-0.0453267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Cs_rad;Cmethyl_Csrad] for rate rule [C_methyl;Cmethyl_Csrad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 140, + label = "[CH3] + C=CCC <=> CH4 + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 755 CH3_r3 + C4H8-4 <=> CH4b + C4H7-4 in H_Abstraction/training + This reaction matched rate rule [C_methane;C_rad/H/CdCs] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 755 CH3_r3 + C4H8-4 <=> CH4b + C4H7-4 in H_Abstraction/training +This reaction matched rate rule [C_methane;C_rad/H/CdCs] +family: H_Abstraction +""", +) + +entry( + index = 141, + label = "[CH2]CC([CH2])[CH]C <=> C=C + C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 142, + label = "[CH2][CH]C(C)C[CH2] <=> C=C + C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 143, + label = "C=C + C=C[CH]C <=> [CH2]C1CCC1C", + degeneracy = 2.0, + duplicate = True, + kinetics = Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd] + Euclidian distance = 2.8284271247461903 + Multiplied by reaction path degeneracy 2.0 + family: 2+2_cycloaddition_Cd"""), + longDesc = +""" +Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_HNd] +Euclidian distance = 2.8284271247461903 +Multiplied by reaction path degeneracy 2.0 +family: 2+2_cycloaddition_Cd +""", +) + +entry( + index = 144, + label = "C=C + C=C[CH]C <=> [CH2]C1CCC1C", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(6.92e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] + Euclidian distance = 2.23606797749979 + family: 2+2_cycloaddition_Cd"""), + longDesc = +""" +Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] +Euclidian distance = 2.23606797749979 +family: 2+2_cycloaddition_Cd +""", +) + +entry( + index = 145, + label = "[CH]=C + [CH2][CH]CC <=> C=C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.42e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad + Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 29 used for Cd_pri_rad;C/H2/Nd_Csrad +Exact match found for rate rule [Cd_pri_rad;C/H2/Nd_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 146, + label = "[CH]=C + [CH2]C[CH]C <=> C=C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.29193e+07,'m^3/(mol*s)'), n=-0.14, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [Cd_pri_rad;XH_s_Rrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 147, + label = "C[CH2] + [CH]=C[CH]C <=> C=C + C=C[CH]C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [Y_1centerbirad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 148, + label = "C[CH2] + [CH2][CH]C=C <=> C=C + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.374e+14,'cm^3/(mol*s)','*|/',3), n=-0.35, Ea=(-0.54392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad + Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 7 used for C_rad/H2/Cd;Cmethyl_Csrad +Exact match found for rate rule [C_rad/H2/Cd;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 149, + label = "C[CH2] + [CH2]C=[C]C <=> C=C + C=C[CH]C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(4.56e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Cd_rad;Cmethyl_Csrad] for rate rule [Cd_rad/NonDeC;Cmethyl_Csrad] +Euclidian distance = 2.0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 150, + label = "C[CH2] + [CH2][C]=CC <=> C=C + C=C[CH]C", + degeneracy = 3.0, + kinetics = Arrhenius(A=(6.57e+14,'cm^3/(mol*s)','*|/',1.1), n=-0.68, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 5 used for Y_rad;Cmethyl_Csrad + Exact match found for rate rule [Y_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 3.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 5 used for Y_rad;Cmethyl_Csrad +Exact match found for rate rule [Y_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 3.0 +family: Disproportionation +""", +) + +entry( + index = 151, + label = "C=C + C=C[CH]C <=> [CH]=C + CC=CC", + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.0928,'cm^3/(mol*s)'), n=4.34, Ea=(123.93,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H2/Cd\H_Cd\H2 + Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cd\H_Cd\H2] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 4.0 + family: H_Abstraction"""), + longDesc = +""" +From training reaction 1570 used for Cd/H2/NonDeC;C_rad/H2/Cd\H_Cd\H2 +Exact match found for rate rule [Cd/H2/NonDeC;C_rad/H2/Cd\H_Cd\H2] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 4.0 +family: H_Abstraction +""", +) + +entry( + index = 152, + label = "C=C + C=C[CH]C <=> [CH2]CCC=CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1350,'cm^3/(mol*s)','*|/',2), n=2.7, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 3 used for Cds-HH_Cds-HH;CsJ-CdHH + Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Addition_MultipleBond"""), + longDesc = +""" +From training reaction 3 used for Cds-HH_Cds-HH;CsJ-CdHH +Exact match found for rate rule [Cds-HH_Cds-HH;CsJ-CdHH] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Addition_MultipleBond +""", +) + +entry( + index = 153, + label = "[CH2]CC[CH][CH]C <=> C=C + C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 154, + label = "C=C + C=C[CH]C <=> C[CH]C1CCC1", + degeneracy = 2.0, + duplicate = True, + kinetics = Arrhenius(A=(1.384e+11,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] + Euclidian distance = 2.23606797749979 + Multiplied by reaction path degeneracy 2.0 + family: 2+2_cycloaddition_Cd"""), + longDesc = +""" +Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db] +Euclidian distance = 2.23606797749979 +Multiplied by reaction path degeneracy 2.0 +family: 2+2_cycloaddition_Cd +""", +) + +entry( + index = 155, + label = "C=C + C=C[CH]C <=> C[CH]C1CCC1", + degeneracy = 1.0, + duplicate = True, + kinetics = Arrhenius(A=(6.92e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(723,'K'), Tmax=(786,'K'), comment="""Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H] + Euclidian distance = 2.8284271247461903 + family: 2+2_cycloaddition_Cd"""), + longDesc = +""" +Estimated using template [db;doublebond] for rate rule [db_2H_2H;mb_db_2H] +Euclidian distance = 2.8284271247461903 +family: 2+2_cycloaddition_Cd +""", +) + +entry( + index = 156, + label = "[CH]=C + C[CH][CH]C <=> C=C + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(9.12e+14,'cm^3/(mol*s)','*|/',1.5), n=-0.7, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad + Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 11 used for Cd_pri_rad;Cmethyl_Csrad +Exact match found for rate rule [Cd_pri_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 157, + label = "[CH]=C + C=CCC <=> C=C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.01692,'cm^3/(mol*s)'), n=4.34, Ea=(-5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 1055 C2H3 + C4H8-4 <=> C2H4 + C4H7-4 in H_Abstraction/training + This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H/CdCs] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 1055 C2H3 + C4H8-4 <=> C2H4 + C4H7-4 in H_Abstraction/training +This reaction matched rate rule [Cd/H2/NonDeC;C_rad/H/CdCs] +family: H_Abstraction +""", +) + +entry( + index = 158, + label = "C=C + C=C[CH]C <=> [CH2]CC(C)C=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(7680,'cm^3/(mol*s)'), n=2.41, Ea=(48.8691,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 224 C4H7-2 + C2H4 <=> C6H11-2 in R_Addition_MultipleBond/training + This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 224 C4H7-2 + C2H4 <=> C6H11-2 in R_Addition_MultipleBond/training +This reaction matched rate rule [Cds-HH_Cds-HH;CsJ-CdCsH] +family: R_Addition_MultipleBond +""", +) + +entry( + index = 159, + label = "H + [CH2][CH]CC <=> H2 + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 18 used for H_rad;C/H2/Nd_Csrad + Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 18 used for H_rad;C/H2/Nd_Csrad +Exact match found for rate rule [H_rad;C/H2/Nd_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 160, + label = "H + [CH2]C[CH]C <=> H2 + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(231435,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [H_rad;XH_s_Rrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 161, + label = "H + CC=CC <=> H2 + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 757 H + C4H8-2 <=> H2 + C4H7-2 in H_Abstraction/training + This reaction matched rate rule [H2;C_rad/H2/Cd\H_Cd\H2] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 757 H + C4H8-2 <=> H2 + C4H7-2 in H_Abstraction/training +This reaction matched rate rule [H2;C_rad/H2/Cd\H_Cd\H2] +family: H_Abstraction +""", +) + +entry( + index = 162, + label = "H + C[CH][CH]C <=> H2 + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.166e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 4 used for H_rad;Cmethyl_Csrad + Exact match found for rate rule [H_rad;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 4 used for H_rad;Cmethyl_Csrad +Exact match found for rate rule [H_rad;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 163, + label = "H + C=CCC <=> H2 + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 754 H + C4H8-4 <=> H2 + C4H7-4 in H_Abstraction/training + This reaction matched rate rule [H2;C_rad/H/CdCs] + family: H_Abstraction"""), + longDesc = +""" +Matched reaction 754 H + C4H8-4 <=> H2 + C4H7-4 in H_Abstraction/training +This reaction matched rate rule [H2;C_rad/H/CdCs] +family: H_Abstraction +""", +) + +entry( + index = 164, + label = "[CH]=CC([CH2])[CH]C <=> C#C + C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 165, + label = "[CH]=CC(C)[CH][CH2] <=> C#C + C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 166, + label = "[C]#C + [CH2][CH]CC <=> C#C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 31 used for Ct_rad/Ct;C/H2/Nd_Csrad + Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 31 used for Ct_rad/Ct;C/H2/Nd_Csrad +Exact match found for rate rule [Ct_rad/Ct;C/H2/Nd_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 167, + label = "[C]#C + [CH2]C[CH]C <=> C#C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.26085e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Ct_rad/Ct;XH_s_Rrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using an average for rate rule [Ct_rad/Ct;XH_s_Rrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 168, + label = "[CH]=C + [CH]=C[CH]C <=> C#C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(1.32966e+06,'m^3/(mol*s)'), n=0.12, Ea=(5.06264,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_1centerbirad;Cds/H2_d_Rrad] for rate rule [Y_1centerbirad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 169, + label = "[CH]=C + [CH2][CH]C=C <=> C#C + C=C[CH]C", + degeneracy = 4.0, + kinetics = Arrhenius(A=(16.4093,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad] + Euclidian distance = 3.1622776601683795 + Multiplied by reaction path degeneracy 4.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [C_rad/H2/Cd;Cds/H2_d_Crad] +Euclidian distance = 3.1622776601683795 +Multiplied by reaction path degeneracy 4.0 +family: Disproportionation +""", +) + +entry( + index = 170, + label = "[CH]=C + [CH2]C=[C]C <=> C#C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(8.20464,'m^3/(mol*s)'), n=1.87713, Ea=(-4.66621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad] + Euclidian distance = 3.1622776601683795 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using template [Y_rad;Cds/H2_d_Rrad] for rate rule [Cd_rad/NonDeC;Cds/H2_d_Crad] +Euclidian distance = 3.1622776601683795 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 171, + label = "[CH]=C + [CH2][C]=CC <=> C#C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(206553,'m^3/(mol*s)'), n=0.308563, Ea=(4.59142,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] + Euclidian distance = 1.0 + Multiplied by reaction path degeneracy 2.0 + family: Disproportionation"""), + longDesc = +""" +Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cds/H2_d_Crad] + [Y_rad;Cds/H2_d_Rrad] for rate rule [Y_rad;Cds/H2_d_Crad] +Euclidian distance = 1.0 +Multiplied by reaction path degeneracy 2.0 +family: Disproportionation +""", +) + +entry( + index = 172, + label = "[C]#C + CC=CC <=> C#C + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.00722537,'m^3/(mol*s)'), n=2.9005, Ea=(25.0779,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 6.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using template [C/H3/Cd\H_Cd\H\Cs;Y_rad] for rate rule [C/H3/Cd\H_Cd\H\Cs;Ct_rad/Ct] +Euclidian distance = 2.0 +Multiplied by reaction path degeneracy 6.0 +family: H_Abstraction +""", +) + +entry( + index = 173, + label = "C#C + C=C[CH]C <=> [CH]=CCC=CC", + degeneracy = 2.0, + kinetics = Arrhenius(A=(119000,'cm^3/(mol*s)'), n=2.26, Ea=(51.4632,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 43 used for Ct-H_Ct-H;CsJ-CdHH + Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 2.0 + family: R_Addition_MultipleBond"""), + longDesc = +""" +From training reaction 43 used for Ct-H_Ct-H;CsJ-CdHH +Exact match found for rate rule [Ct-H_Ct-H;CsJ-CdHH] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 2.0 +family: R_Addition_MultipleBond +""", +) + +entry( + index = 174, + label = "[CH]=CC[CH][CH]C <=> C#C + C=C[CH]C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] + Euclidian distance = 0 + family: 1,4_Linear_birad_scission"""), + longDesc = +""" +Exact match found for rate rule [RJJ] +Euclidian distance = 0 +family: 1,4_Linear_birad_scission +""", +) + +entry( + index = 175, + label = "[C]#C + C[CH][CH]C <=> C#C + C=C[CH]C", + degeneracy = 6.0, + kinetics = Arrhenius(A=(2.166e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad + Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] + Euclidian distance = 0 + Multiplied by reaction path degeneracy 6.0 + family: Disproportionation"""), + longDesc = +""" +From training reaction 12 used for Ct_rad/Ct;Cmethyl_Csrad +Exact match found for rate rule [Ct_rad/Ct;Cmethyl_Csrad] +Euclidian distance = 0 +Multiplied by reaction path degeneracy 6.0 +family: Disproportionation +""", +) + +entry( + index = 176, + label = "[C]#C + C=CCC <=> C#C + C=C[CH]C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(5.12248e-07,'m^3/(mol*s)'), n=3.91071, Ea=(13.7023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] + Euclidian distance = 2.0 + Multiplied by reaction path degeneracy 2.0 + family: H_Abstraction"""), + longDesc = +""" +Estimated using template [C/H2/Cd\H_Cd\H2/Cs\H3;Y_rad] for rate rule [C/H2/Cd\H_Cd\H2/Cs\H3;Ct_rad/Ct] +Euclidian distance = 2.0 +Multiplied by reaction path degeneracy 2.0 +family: H_Abstraction +""", +) + +entry( + index = 177, + label = "C#C + C=C[CH]C <=> [CH]=CC(C)C=C", + degeneracy = 2.0, + kinetics = Arrhenius(A=(24600,'cm^3/(mol*s)'), n=2.41, Ea=(53.6389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2258 C2H2 + C4H7-2 <=> C6H9-28 in R_Addition_MultipleBond/training + This reaction matched rate rule [Ct-H_Ct-H;CsJ-CdCsH] + family: R_Addition_MultipleBond"""), + longDesc = +""" +Matched reaction 2258 C2H2 + C4H7-2 <=> C6H9-28 in R_Addition_MultipleBond/training +This reaction matched rate rule [Ct-H_Ct-H;CsJ-CdCsH] +family: R_Addition_MultipleBond +""", +) +