RMG-Py Added Boron into element and atom types

Motivation or Problem

Add new atom types for Boron to RMG to avoid atomtype error when generating mechanism for boron-related reactions.

Description of Changes

Added B and Val3 atomtypes and BDE numbers for Boron.

Mar 02 '23 19:03 ssun30

Codecov Report

Attention: Patch coverage is 8.82353% with 31 lines in your changes missing coverage. Please review.

Project coverage is 55.12%. Comparing base (9749453) to head (bd46b41). Report is 6 commits behind head on main.

:exclamation: Current head bd46b41 differs from pull request most recent head 07b741c

Please upload reports for the commit 07b741c to get more accurate results.

Files	Patch %	Lines
rmgpy/molecule/atomtype.py	0.00%	21 Missing :warning:
rmgpy/molecule/group.py	0.00%	4 Missing :warning:
rmgpy/constraints.py	50.00%	2 Missing :warning:
rmgpy/molecule/element.py	0.00%	2 Missing :warning:
rmgpy/molecule/molecule.py	0.00%	2 Missing :warning:

Additional details and impacted files

@@            Coverage Diff             @@
##             main    #2383      +/-   ##
==========================================
+ Coverage   54.79%   55.12%   +0.32%     
==========================================
  Files         125      125              
  Lines       37156    37050     -106     
==========================================
+ Hits        20361    20424      +63     
+ Misses      16795    16626     -169

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Mar 02 '23 23:03 codecov[bot]

The linked issue would be resolved by this PR, since use is attempting to generate a mechanism with Boron.

Oct 31 '23 13:10 JacksonBurns

This pull request is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant pull request, otherwise it will automatically be closed in 30 days.

Jan 30 '24 08:01 github-actions[bot]

Regression Testing Results

⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:06 Reference: Memory used: 3031.39 MB Current: Memory used: 3038.49 MB

aromatics Passed Core Comparison ✅

Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅

aromatics Passed Edge Comparison ✅

Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:10 Current: Execution time (DD:HH:MM:SS): 00:00:02:12 Reference: Memory used: 3153.06 MB Current: Memory used: 3157.55 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 216 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species. Test model has 202 species. ✅ Original model has 1618 reactions. Test model has 1613 reactions. ❌ The original model has 5 reactions that the tested model does not have. ❌ rxn: [CH2]CCOO(73) + CCCCCOO(105) <=> CCCOO(35) + CC[CH]CCOO(114) origin: H_Abstraction rxn: [CH2]CCOO(73) + CCCCCOO(105) <=> CCCOO(35) + CCC[CH]COO(113) origin: H_Abstraction rxn: [CH2]CCOO(73) + CCCCCOO(105) <=> CCCOO(35) + C[CH]CCCOO(115) origin: H_Abstraction rxn: [CH2]CCOO(73) + CCCCCOO(105) <=> CCCOO(35) + CCCC[CH]OO(138) origin: H_Abstraction rxn: CCCOO(35) + [CH2]CCCCOO(116) <=> [CH2]CCOO(73) + CCCCCOO(105) origin: H_Abstraction

Non-identical kinetics! ❌ original: rxn: CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127) origin: Peroxyl_Disproportionation tested: rxn: CCCCCO[O](104) + CC(CC(C)OO)O[O](103) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.52	4.27	4.71	5.01	5.39	5.61	5.91	6.06
k(T):	7.79	7.46	7.21	7.00	6.67	6.41	5.94	5.60

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""") kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:22 Current: Execution time (DD:HH:MM:SS): 00:00:01:23 Reference: Memory used: 3164.01 MB Current: Memory used: 3167.21 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅

nitrogen Passed Edge Comparison ✅

Original model has 132 species. Test model has 132 species. ✅ Original model has 997 reactions. Test model has 997 reactions. ✅

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:27 Current: Execution time (DD:HH:MM:SS): 00:00:02:28 Reference: Memory used: 3014.90 MB Current: Memory used: 3024.90 MB

oxidation Passed Core Comparison ✅

Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:54 Reference: Memory used: 3118.06 MB Current: Memory used: 3126.69 MB

sulfur Passed Core Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34 Current: Execution time (DD:HH:MM:SS): 00:00:00:34 Reference: Memory used: 3202.81 MB Current: Memory used: 3243.58 MB

superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:26 Current: Execution time (DD:HH:MM:SS): 00:00:02:28 Reference: Memory used: 3714.03 MB Current: Memory used: 3695.78 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:08 Current: Execution time (DD:HH:MM:SS): 00:00:06:09 Reference: Memory used: 3651.81 MB Current: Memory used: 3667.05 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 232 reactions. ✅

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species. Test model has 206 species. ✅ Original model has 1508 reactions. Test model has 1508 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: CCCO[O](36) <=> CC[CH]OO(51) origin: intra_H_migration The tested model has 1 reactions that the original model does not have. ❌ rxn: CCCO[O](34) <=> [OH](21) + CCC=O(44) origin: intra_H_migration

Non-identical kinetics! ❌ original: rxn: CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](94) + CCCC(C)[O](61) origin: Peroxyl_Disproportionation tested: rxn: CCCO[O](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](91) + CCCC(C)[O](62) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.69	4.39	4.82	5.10	5.45	5.66	5.94	6.08
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""") kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:42 Reference: Memory used: 2950.00 MB Current: Memory used: 2952.90 MB

fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:06 Current: Execution time (DD:HH:MM:SS): 00:00:03:09 Reference: Memory used: 3844.47 MB Current: Memory used: 3860.98 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

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Mar 08 '24 00:03 github-actions[bot]

Regression Testing Results

⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:06 Reference: Memory used: 3031.39 MB Current: Memory used: 3028.44 MB

aromatics Passed Core Comparison ✅

Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅

Non-identical thermo! ❌ original: C1=CC2C=CC=1C=C2 tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene) thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌ original: rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""") Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌ original: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""") Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""") Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""") kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:10 Current: Execution time (DD:HH:MM:SS): 00:00:02:08 Reference: Memory used: 3153.06 MB Current: Memory used: 3165.33 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 216 reactions. Test model has 216 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species. Test model has 202 species. ✅ Original model has 1618 reactions. Test model has 1613 reactions. ❌ The original model has 5 reactions that the tested model does not have. ❌ rxn: [CH2]CCOO(73) + CCCCCOO(105) <=> CCCOO(35) + CC[CH]CCOO(114) origin: H_Abstraction rxn: [CH2]CCOO(73) + CCCCCOO(105) <=> CCCOO(35) + CCC[CH]COO(113) origin: H_Abstraction rxn: [CH2]CCOO(73) + CCCCCOO(105) <=> CCCOO(35) + C[CH]CCCOO(115) origin: H_Abstraction rxn: [CH2]CCOO(73) + CCCCCOO(105) <=> CCCOO(35) + CCCC[CH]OO(138) origin: H_Abstraction rxn: CCCOO(35) + [CH2]CCCCOO(116) <=> [CH2]CCOO(73) + CCCCCOO(105) origin: H_Abstraction

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:22 Current: Execution time (DD:HH:MM:SS): 00:00:01:23 Reference: Memory used: 3164.01 MB Current: Memory used: 3151.94 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 359 reactions. ❌ The original model has 1 reactions that the tested model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction

nitrogen Failed Edge Comparison ❌

Original model has 132 species. Test model has 132 species. ✅ Original model has 997 reactions. Test model has 995 reactions. ❌ The original model has 2 reactions that the tested model does not have. ❌ rxn: HNO(48) + HCO(13) <=> NO(38) + CH2O(18) origin: H_Abstraction rxn: HON(T)(83) + HCO(13) <=> NO(38) + CH2O(18) origin: Disproportionation

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:27 Current: Execution time (DD:HH:MM:SS): 00:00:02:27 Reference: Memory used: 3014.90 MB Current: Memory used: 3018.76 MB

oxidation Passed Core Comparison ✅

Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 3118.06 MB Current: Memory used: 3123.02 MB

sulfur Passed Core Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:34 Current: Execution time (DD:HH:MM:SS): 00:00:00:34 Reference: Memory used: 3202.81 MB Current: Memory used: 3217.25 MB

superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:26 Current: Execution time (DD:HH:MM:SS): 00:00:02:25 Reference: Memory used: 3714.03 MB Current: Memory used: 3677.70 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:06:08 Current: Execution time (DD:HH:MM:SS): 00:00:06:08 Reference: Memory used: 3651.81 MB Current: Memory used: 3634.16 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 37 species. Test model has 37 species. ✅ Original model has 232 reactions. Test model has 232 reactions. ✅

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species. Test model has 206 species. ✅ Original model has 1508 reactions. Test model has 1508 reactions. ✅

Non-identical kinetics! ❌ original: rxn: CCCO[O](36) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](94) + CCCC(C)[O](61) origin: Peroxyl_Disproportionation tested: rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](96) + CCCC(C)[O](61) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.69	4.39	4.82	5.10	5.45	5.66	5.94	6.08
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""") kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_CSTR_liquid_oxidation Passed Observable Testing ✅

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2950.00 MB Current: Memory used: 2944.70 MB

fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:06 Current: Execution time (DD:HH:MM:SS): 00:00:03:08 Reference: Memory used: 3844.47 MB Current: Memory used: 3845.85 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

beep boop this comment was written by a bot :robot:

Mar 08 '24 07:03 github-actions[bot]

Regression Testing Results

WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. WARNING:root:Initial mole fractions do not sum to one; normalizing. Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 348, in execute surface_path1 = kwargs['surface_path1'] KeyError: 'surface_path1'

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main python(**vars(ns)) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python scope = runpy.run_path(script, run_name="main") File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path pkg_name=pkg_name, script_name=fname) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code mod_name, mod_spec, pkg_name, script_name) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code exec(code, run_globals) File "scripts/checkModels.py", line 308, in error = main() File "scripts/checkModels.py", line 78, in main error = check(name, bench_chemkin, bench_species_dict, test_chemkin, test_species_dict) File "scripts/checkModels.py", line 92, in check execute(benchChemkin, benchSpeciesDict, bench_thermo, testChemkin, testSpeciesDict, test_thermo, **kwargs) File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 358, in execute model1.species, model1.reactions = load_chemkin_file(chemkin1, species_dict1, thermo_path=thermo1) File "rmgpy/chemkin.pyx", line 1027, in rmgpy.chemkin.load_chemkin_file species_list, species_dict, species_aliases, reaction_list = parse_file(path) File "rmgpy/chemkin.pyx", line 992, in rmgpy.chemkin.load_chemkin_file.parse_file with open(path, 'r') as f: FileNotFoundError: [Errno 2] No such file or directory: 'stable_regression_results/minimal_surface/chemkin/chem_annotated.inp' Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 348, in execute surface_path1 = kwargs['surface_path1'] KeyError: 'surface_path1'

During handling of the above exception, another exception occurred:

Traceback (most recent call last): File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 308, in main python(**vars(ns)) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/site-packages/julia/pseudo_python_cli.py", line 59, in python scope = runpy.run_path(script, run_name="main") File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 263, in run_path pkg_name=pkg_name, script_name=fname) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 96, in _run_module_code mod_name, mod_spec, pkg_name, script_name) File "/usr/share/miniconda3/envs/rmg_env/lib/python3.7/runpy.py", line 85, in _run_code exec(code, run_globals) File "scripts/checkModels.py", line 308, in error = main() File "scripts/checkModels.py", line 78, in main error = check(name, bench_chemkin, bench_species_dict, test_chemkin, test_species_dict) File "scripts/checkModels.py", line 92, in check execute(benchChemkin, benchSpeciesDict, bench_thermo, testChemkin, testSpeciesDict, test_thermo, **kwargs) File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 358, in execute model1.species, model1.reactions = load_chemkin_file(chemkin1, species_dict1, thermo_path=thermo1) File "rmgpy/chemkin.pyx", line 982, in rmgpy.chemkin.load_chemkin_file species_dict = load_species_dictionary(dictionary_path, generate_resonance_structures=generate_resonance_structures) File "rmgpy/chemkin.pyx", line 872, in rmgpy.chemkin.load_species_dictionary with open(path, 'r') as f: FileNotFoundError: [Errno 2] No such file or directory: 'stable_regression_results/minimal_surface/chemkin/species_edge_dictionary.txt' ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:07 Reference: Memory used: 2784.60 MB Current: Memory used: 2780.46 MB

aromatics Passed Core Comparison ✅

Original model has 15 species. Test model has 15 species. ✅ Original model has 11 reactions. Test model has 11 reactions. ✅

aromatics Failed Edge Comparison ❌

Original model has 106 species. Test model has 106 species. ✅ Original model has 358 reactions. Test model has 358 reactions. ✅

Non-identical thermo! ❌ original: C1=CC2C=CC=1C=C2 tested: C1=CC2C=CC=1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
129.39	79.85	22.98	30.09	36.61	42.21	50.22	55.39	65.95
164.90	80.93	22.21	28.97	35.25	40.69	48.70	53.97	64.36

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(1,4-Cyclohexadiene) thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsCsH) + group(Cdd-CdsCds) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(124cyclohexatriene) + ring(124cyclohexatriene)

Non-identical kinetics! ❌ original: rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> benzene(1) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.24	4.69	5.05	5.33	5.79	6.14	6.78	7.23
k(T):	-3.00	-0.74	0.70	1.71	3.07	3.97	5.33	6.15

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(9.943,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 38.5 to 41.6 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [H](4) + C1=CC2C=C[C]1C=C2(49) <=> [H][H](11) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.77	5.83	5.88	5.92	5.97	6.02	6.10	6.16
k(T):	-7.44	-4.08	-2.05	-0.69	1.02	2.06	3.46	4.18

kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(18.137,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O Multiplied by reaction path degeneracy 3.0 Ea raised from 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]=C(7) + C1=CC2C=C[C]1C=C2(49) <=> C=C(13) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	4.06	4.76	5.18	5.46	5.81	6.02	6.30	6.44
k(T):	-7.17	-3.66	-1.56	-0.16	1.60	2.65	4.05	4.75

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(19.262,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0""") Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌ original: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2CC2=C1(27) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=C2C1(29) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-5.30	-2.46	-0.68	0.57	2.21	3.28	4.87	5.80
k(T):	-31.23	-21.91	-16.23	-12.40	-7.51	-4.50	-0.31	1.91

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(13.089,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(48.686,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 53.5 to 54.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 202.2 to 203.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C1(28) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-1.38	0.48	1.67	2.52	3.68	4.45	5.66	6.39
k(T):	-27.24	-18.91	-13.84	-10.40	-6.02	-3.30	0.48	2.51

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(7.718,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(43.208,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 180.2 to 180.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation tested: rxn: [CH]=CC=C(15) + C1=CC2C=C[C]1C=C2(49) <=> C=CC=C(17) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.49	0.99	1.87	2.46	3.19	3.64	4.23	4.52
k(T):	-11.95	-7.61	-5.01	-3.27	-1.10	0.20	1.93	2.80

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.084,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(23.821,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""") Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]=Cc1ccccc1(12) <=> C1=CC2C=CC=1C=C2(79) + C=Cc1ccccc1(16) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.66	0.85	1.76	2.37	3.13	3.58	4.19	4.49
k(T):	-12.28	-7.86	-5.21	-3.44	-1.23	0.10	1.87	2.75

kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(8.328,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""") kinetics: Arrhenius(A=(2.529e+11,'cm^3/(mol*s)'), n=0, Ea=(24.273,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0""") Identical kinetics comments: kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-6R!H-R Multiplied by reaction path degeneracy 3.0

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C1)C2(69) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.51	-1.87	-0.20	0.96	2.51	3.52	5.03	5.92
k(T):	-30.44	-21.32	-15.76	-12.01	-7.22	-4.26	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.01,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.606,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.5 to 50.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.1 to 199.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC(=C2)C1(70) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-6.18	-3.12	-1.20	0.13	1.88	3.01	4.70	5.67
k(T):	-32.11	-22.57	-16.76	-12.84	-7.84	-4.76	-0.49	1.78

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(14.299,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(49.895,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 56.6 to 59.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 205.2 to 208.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2=CC(C=C2)C1(71) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39
k(T):	-33.97	-23.97	-17.88	-13.77	-8.54	-5.32	-0.86	1.50

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(16.86,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(52.457,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 65.8 to 70.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 214.4 to 219.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1C=C2(82) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-4.55	-1.90	-0.23	0.94	2.49	3.50	5.02	5.92
k(T):	-30.48	-21.35	-15.79	-12.03	-7.23	-4.28	-0.16	2.03

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(12.063,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(47.659,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 46.8 to 50.5 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 3.0 Ea raised from 195.4 to 199.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation tested: rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2C=CC=1C=C2(79) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.96	4.60	5.07	5.43	5.98	6.39	7.11	7.60
k(T):	-19.49	-12.98	-9.00	-6.29	-2.81	-0.64	2.42	4.08

kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(1.036,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0""") kinetics: Arrhenius(A=(51.5097,'cm^3/(mol*s)'), n=3.635, Ea=(33.226,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_Ext-4CHNS-R Multiplied by reaction path degeneracy 9.0 Ea raised from 133.4 to 139.0 kJ/mol to match endothermicity of reaction.

Observables Test Case: Aromatics Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:08 Current: Execution time (DD:HH:MM:SS): 00:00:02:09 Reference: Memory used: 2913.70 MB Current: Memory used: 2920.23 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 216 reactions. ❌ The tested model has 1 reactions that the original model does not have. ❌ rxn: CCO[O](30) <=> [OH](22) + CC=O(69) origin: intra_H_migration

Non-identical kinetics! ❌ original: rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation tested: rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
k(T):	3.77	4.45	4.86	5.14	5.48	5.68	5.96	6.09

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""") kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species. Test model has 202 species. ✅ Original model has 1613 reactions. Test model has 1610 reactions. ❌ The original model has 5 reactions that the tested model does not have. ❌ rxn: CCO[O](30) <=> C[CH]OO(70) origin: intra_H_migration rxn: C[CH]CCCO(157) + CCCCCO[O](103) <=> CC=CCCO(183) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCCO(157) + CCCCCO[O](103) <=> C=CCCCO(184) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> CC=CCCO(183) + CCCCCO(130) origin: Disproportionation rxn: C[CH]CCCO(157) + C[CH]CCCO(157) <=> C=CCCCO(184) + CCCCCO(130) origin: Disproportionation The tested model has 2 reactions that the original model does not have. ❌ rxn: CCO[O](30) <=> [OH](22) + CC=O(69) origin: intra_H_migration rxn: CCCCCO[O](103) + CCCCCO[O](103) <=> oxygen(1) + CCCCC=O(112) + CCCCCO(130) origin: Peroxyl_Termination

Non-identical kinetics! ❌ original: rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](61) + CCCCC[O](127) origin: Peroxyl_Disproportionation tested: rxn: CCCC(C)O[O](20) + CCCCCO[O](103) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
k(T):	3.77	4.45	4.86	5.14	5.48	5.68	5.96	6.09

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""") kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.756,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

Non-identical kinetics! ❌ original: rxn: CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](127) + CC([O])CC(C)OO(129) origin: Peroxyl_Disproportionation tested: rxn: CCCCCO[O](103) + CC(CC(C)OO)O[O](104) <=> oxygen(1) + CCCCC[O](128) + CC([O])CC(C)OO(127) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.79	7.46	7.21	7.00	6.67	6.41	5.94	5.60
k(T):	3.52	4.27	4.71	5.01	5.39	5.61	5.91	6.06

kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0.053,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.096,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing Ea raised from 0.0 to 0.2 kJ/mol to match endothermicity of reaction. kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R

Observables Test Case: liquid_oxidation Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

liquid_oxidation Passed Observable Testing ✅

Regression test nitrogen:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:21 Current: Execution time (DD:HH:MM:SS): 00:00:01:23 Reference: Memory used: 2900.60 MB Current: Memory used: 2918.30 MB

nitrogen Passed Core Comparison ✅

Original model has 41 species. Test model has 41 species. ✅ Original model has 360 reactions. Test model has 360 reactions. ✅

nitrogen Failed Edge Comparison ❌

Original model has 132 species. Test model has 132 species. ✅ Original model has 997 reactions. Test model has 997 reactions. ✅

Non-identical thermo! ❌ original: O1[C]=N1 tested: O1[C]=N1

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + radical(CdJ-NdO) thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)

Non-identical kinetics! ❌ original: rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic tested: rxn: NCO(66) <=> O1[C]=N1(126) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82
k(T):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31

kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(88.327,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""") kinetics: Arrhenius(A=(6.95187e+18,'s^-1'), n=-1.628, Ea=(111.271,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H""") Identical kinetics comments: kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H

Observables Test Case: NC Comparison

✅ All Observables varied by less than 0.200 on average between old model and new model in all conditions!

nitrogen Passed Observable Testing ✅

Regression test oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:22 Current: Execution time (DD:HH:MM:SS): 00:00:02:23 Reference: Memory used: 2794.70 MB Current: Memory used: 2764.89 MB

oxidation Passed Core Comparison ✅

Original model has 59 species. Test model has 59 species. ✅ Original model has 694 reactions. Test model has 694 reactions. ✅

oxidation Passed Edge Comparison ✅

Original model has 230 species. Test model has 230 species. ✅ Original model has 1526 reactions. Test model has 1526 reactions. ✅

Observables Test Case: Oxidation Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:54 Current: Execution time (DD:HH:MM:SS): 00:00:00:55 Reference: Memory used: 2880.33 MB Current: Memory used: 2874.26 MB

sulfur Passed Core Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 74 reactions. Test model has 74 reactions. ✅

sulfur Failed Edge Comparison ❌

Original model has 89 species. Test model has 89 species. ✅ Original model has 227 reactions. Test model has 227 reactions. ✅ The original model has 1 reactions that the tested model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary The tested model has 1 reactions that the original model does not have. ❌ rxn: O(4) + SO2(15) (+N2) <=> SO3(16) (+N2) origin: primarySulfurLibrary

Observables Test Case: SO2 Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:35 Current: Execution time (DD:HH:MM:SS): 00:00:00:35 Reference: Memory used: 2991.13 MB Current: Memory used: 2979.73 MB

superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 21 reactions. Test model has 21 reactions. ✅

superminimal Passed Edge Comparison ✅

Original model has 18 species. Test model has 18 species. ✅ Original model has 28 reactions. Test model has 28 reactions. ✅

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:20 Current: Execution time (DD:HH:MM:SS): 00:00:02:22 Reference: Memory used: 3463.22 MB Current: Memory used: 3446.63 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

Original model has 13 species. Test model has 13 species. ✅ Original model has 19 reactions. Test model has 19 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:05:51 Current: Execution time (DD:HH:MM:SS): 00:00:05:29 Reference: Memory used: 3390.46 MB Current: Memory used: 3386.05 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species. Test model has 35 species. ❌ Original model has 232 reactions. Test model has 180 reactions. ❌ The original model has 3 species that the tested model does not have. ❌ spc: CC=CCC(16) spc: CCC1OC1C(154) spc: CC(CC(C)OO)OO(171) The tested model has 1 species that the original model does not have. ❌ spc: CH2 The original model has 57 reactions that the tested model does not have. ❌ rxn: oxygen(1) + CC[CH]CC(7) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]CC(7) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: [O]O(13) + CC[CH]CC(7) <=> OO(20) + CC=CCC(16) origin: Disproportionation rxn: CCC(CC)O[O](18) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + CC=CCC(16) origin: Disproportionation rxn: CCCC(C)O[O](33) <=> [O]O(13) + CC=CCC(16) origin: HO2_Elimination_from_PeroxyRadical rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: [O]O(13) + C[CH]CCC(11) <=> OO(20) + CC=CCC(16) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](69) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: CC[CH]CC(7) + CCC(CC)O[O](18) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)O[O](33) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO[O](69) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: CCCO[O](35) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: CCCO[O](35) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CC(C)OO(52) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(50) origin: R_Addition_MultipleBond rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(29) origin: R_Addition_MultipleBond rxn: C[CH]CCC(11) + CC[CH]C(C)OO(50) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]C(C)OO(50) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]C(CC)OO(29) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation rxn: CC[CH]C(C)OO(50) <=> [OH](22) + CCC1OC1C(154) origin: Cyclic_Ether_Formation rxn: C[CH]C(CC)OO(29) <=> [OH](22) + CCC1OC1C(154) origin: Cyclic_Ether_Formation rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + pentane(2) origin: H_Abstraction rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](148) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[CH]CC(7) + CC(CC(C)OO)O[O](148) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: [O]O(13) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CCC(CC)O[O](18) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21) origin: H_Abstraction rxn: C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCC(CC)OO(21) origin: H_Abstraction rxn: CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction rxn: CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)OO(58) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](148) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CCCCCO[O](69) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCCCOO(89) origin: H_Abstraction rxn: CCCO[O](35) + CC(CC(C)OO)OO(171) <=> CCCOO(59) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: OO(20) + CC(CC(C)OO)O[O](148) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: CCCC(C)OO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](61) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(20) + CCOO(71) <=> [OH](22) + O(40) + CCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation rxn: [OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation rxn: [OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [OH](22) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition The tested model has 5 reactions that the original model does not have. ❌ rxn: [CH2](3) + C[CH2](6) <=> [CH2]CC(5) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCO[O](35) <=> CCCO[O](34) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCO[O](35) <=> CCCO[O](34) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCOO(71) <=> CCCOO(58) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCOO(71) <=> CCCOO(58) origin: 1,2_Insertion_carbene

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species. Test model has 177 species. ❌ Original model has 1508 reactions. Test model has 1100 reactions. ❌ The original model has 29 species that the tested model does not have. ❌ spc: CC=CC(174) spc: C=CC(C)C(175) spc: [CH2]C=CC(176) spc: [CH]=CC(177) spc: C[CH]C=CC(178) spc: [CH2]CC=CC(179) spc: [CH]=CCC(180) spc: CC=[C]CC(181) spc: C[C]=CCC(182) spc: CC[C]CC(183) spc: [CH]C(184) spc: O-2(185) spc: CCC1CO1(186) spc: CC1OC1C(187) spc: CC1[CH]O1(188) spc: CC[C]1OC1C(189) spc: CCC1[CH]O1(190) spc: CCC1O[C]1C(191) spc: [CH2]C1OC1C(192) spc: C[CH]C1OC1C(193) spc: [CH2]C1OC1CC(194) spc: [CH2]CC1OC1C(195) spc: CC(CCOO)OO(196) spc: CC(C[CH]OO)OO(197) spc: CCOO(198) spc: CCCOOOO(199) spc: C[CH]C(CC)OOO(200) spc: CC[CH]C(C)OOO(201) spc: C[CH]C(O)CC(202) The original model has 408 reactions that the tested model does not have. ❌ rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: CCCC(C)OO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](61) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(20) + CCOO(71) <=> [OH](22) + O(40) + CCO[O](36) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCO[O](36) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation rxn: CCO[O](36) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation rxn: [OH](22) + C[CH]CCC(11) <=> O(40) + CC=CCC(16) origin: Disproportionation rxn: [OH](22) + CC[CH]CC(7) <=> O(40) + CC=CCC(16) origin: Disproportionation rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [OH](22) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2](3) + CC=CC(174) <=> CC=CCC(16) origin: 1,2_Insertion_carbene rxn: [CH2](3) + C=CCC(17) <=> CC=CCC(16) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CC=CC(174) <=> CC=CCC(16) origin: 1,2_Insertion_carbene rxn: C=CC(C)C(175) <=> CC=CCC(16) origin: 1,3_sigmatropic_rearrangement rxn: [CH3](10) + [CH2]C=CC(176) <=> CC=CCC(16) origin: R_Recombination rxn: C[CH2](6) + [CH]=CC(177) <=> CC=CCC(16) origin: R_Recombination rxn: [H](8) + C[CH]C=CC(178) <=> CC=CCC(16) origin: R_Recombination rxn: [H](8) + [CH2]CC=CC(179) <=> CC=CCC(16) origin: R_Recombination rxn: [CH3](10) + [CH]=CCC(180) <=> CC=CCC(16) origin: R_Recombination rxn: [H](8) + [CH2]C=CCC(77) <=> CC=CCC(16) origin: R_Recombination rxn: [H](8) + CC=[C]CC(181) <=> CC=CCC(16) origin: R_Recombination rxn: [H](8) + C[C]=CCC(182) <=> CC=CCC(16) origin: R_Recombination rxn: CC[C]CC(183) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation rxn: C[C]CCC(81) <=> CC=CCC(16) origin: Singlet_Carbene_Intra_Disproportionation rxn: [CH]C(184) + CCC=O(127) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition rxn: O-2(185) + CC=CCC(16) <=> CCC1OC1C(154) origin: 1+2_Cycloaddition rxn: [CH2](3) + CCC1CO1(186) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CC1OC1C(187) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CC1OC1C(187) <=> CCC1OC1C(154) origin: 1,2_Insertion_carbene rxn: C[CH2](6) + CC1[CH]O1(188) <=> CCC1OC1C(154) origin: R_Recombination rxn: [H](8) + CC[C]1OC1C(189) <=> CCC1OC1C(154) origin: R_Recombination rxn: [CH3](10) + CCC1[CH]O1(190) <=> CCC1OC1C(154) origin: R_Recombination rxn: [H](8) + CCC1O[C]1C(191) <=> CCC1OC1C(154) origin: R_Recombination rxn: [CH3](10) + [CH2]C1OC1C(192) <=> CCC1OC1C(154) origin: R_Recombination rxn: [H](8) + C[CH]C1OC1C(193) <=> CCC1OC1C(154) origin: R_Recombination rxn: [H](8) + [CH2]C1OC1CC(194) <=> CCC1OC1C(154) origin: R_Recombination rxn: [H](8) + [CH2]CC1OC1C(195) <=> CCC1OC1C(154) origin: R_Recombination rxn: [CH2](3) + CC(CCOO)OO(196) <=> CC(CC(C)OO)OO(171) origin: 1,2_Insertion_carbene rxn: [OH](22) + CC([O])CC(C)OO(172) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: [H](8) + CC(CC(C)OO)O[O](148) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: C[CH]OO(62) + [CH2]C(C)OO(65) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: [CH3](10) + CC(C[CH]OO)OO(197) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: [H](8) + C[C](CC(C)OO)OO(198) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: [H](8) + CC([CH]C(C)OO)OO(167) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: [H](8) + [CH2]C(CC(C)OO)OO(168) <=> CC(CC(C)OO)OO(171) origin: R_Recombination rxn: [O]O(13) + C[CH]C=CC(178) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction rxn: [O]O(13) + [CH2]CC=CC(179) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction rxn: [O]O(13) + [CH2]C=CCC(77) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction rxn: [O]O(13) + CC=[C]CC(181) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction rxn: [O]O(13) + C[C]=CCC(182) <=> oxygen(1) + CC=CCC(16) origin: H_Abstraction rxn: [O]O(13) + CC[C]1OC1C(189) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction rxn: [O]O(13) + CCC1O[C]1C(191) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction rxn: [O]O(13) + C[CH]C1OC1C(193) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction rxn: [O]O(13) + [CH2]C1OC1CC(194) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction rxn: [O]O(13) + [CH2]CC1OC1C(195) <=> oxygen(1) + CCC1OC1C(154) origin: H_Abstraction rxn: [O]O(13) + C[C](CC(C)OO)OO(198) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [O]O(13) + CC([CH]C(C)OO)OO(167) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [O]O(13) + [CH2]C(CC(C)OO)OO(168) <=> oxygen(1) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC=CCC(16) + C[CH]CCC(11) <=> C[CH]C=CC(178) + pentane(2) origin: H_Abstraction rxn: [CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction rxn: CC=CCC(16) + C[CH]CCC(11) <=> [CH2]C=CCC(77) + pentane(2) origin: H_Abstraction rxn: CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction rxn: C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + C[CH]CCC(11) origin: H_Abstraction rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction rxn: CCC1OC1C(154) + C[CH]CCC(11) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(154) + C[CH]CCC(11) origin: H_Abstraction rxn: C[CH]CCC(11) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> C[CH]CCC(11) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC=CCC(16) + CC[CH]CC(7) <=> C[CH]C=CC(178) + pentane(2) origin: H_Abstraction rxn: [CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction rxn: CC=CCC(16) + CC[CH]CC(7) <=> [CH2]C=CCC(77) + pentane(2) origin: H_Abstraction rxn: CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction rxn: C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + CC[CH]CC(7) origin: H_Abstraction rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction rxn: CCC1OC1C(154) + CC[CH]CC(7) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(154) + CC[CH]CC(7) origin: H_Abstraction rxn: CC[CH]CC(7) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> CC[CH]CC(7) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [O]O(13) + [CH2]CC(5) <=> OO(20) + C=CC(26) origin: Disproportionation rxn: [O]O(13) + CCCO[O](35) <=> oxygen(1) + [OH](22) + CCC[O](96) origin: Peroxyl_Disproportionation rxn: [O]O(13) + CCCO[O](35) <=> oxygen(1) + O(40) + CCC=O(127) origin: Peroxyl_Termination rxn: [O]O(13) + CCCO[O](35) <=> CCCOOOO(199) origin: R_Recombination rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> OO(20) + CC=CC(C)OO(145) origin: Disproportionation rxn: [O]O(13) + C[CH]CC(C)OO(52) <=> OO(20) + C=CCC(C)OO(146) origin: Disproportionation rxn: OO(20) + C[CH]C=CC(178) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction rxn: OO(20) + [CH2]CC=CC(179) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction rxn: OO(20) + [CH2]C=CCC(77) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction rxn: OO(20) + CC=[C]CC(181) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction rxn: OO(20) + C[C]=CCC(182) <=> [O]O(13) + CC=CCC(16) origin: H_Abstraction rxn: C[CH]C(CC)OOO(200) <=> [O]O(13) + CCC1OC1C(154) origin: Cyclic_Ether_Formation rxn: CC[CH]C(C)OOO(201) <=> [O]O(13) + CCC1OC1C(154) origin: Cyclic_Ether_Formation rxn: OO(20) + CC[C]1OC1C(189) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction rxn: OO(20) + CCC1O[C]1C(191) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction rxn: OO(20) + C[CH]C1OC1C(193) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction rxn: OO(20) + [CH2]C1OC1CC(194) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction rxn: OO(20) + [CH2]CC1OC1C(195) <=> [O]O(13) + CCC1OC1C(154) origin: H_Abstraction rxn: OO(20) + C[C](CC(C)OO)OO(198) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: OO(20) + CC([CH]C(C)OO)OO(167) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: OO(20) + [CH2]C(CC(C)OO)OO(168) <=> [O]O(13) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC=CCC(16) + CCC(CC)O[O](18) <=> C[CH]C=CC(178) + CCC(CC)OO(21) origin: H_Abstraction rxn: [CH2]CC=CC(179) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18) origin: H_Abstraction rxn: [CH2]C=CCC(77) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18) origin: H_Abstraction rxn: CC=[C]CC(181) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18) origin: H_Abstraction rxn: C[C]=CCC(182) + CCC(CC)OO(21) <=> CC=CCC(16) + CCC(CC)O[O](18) origin: H_Abstraction rxn: CC[C]1OC1C(189) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction rxn: CCC1O[C]1C(191) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + CCC(CC)OO(21) <=> CCC1OC1C(154) + CCC(CC)O[O](18) origin: H_Abstraction rxn: C[C](CC(C)OO)OO(198) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(178) origin: H_Abstraction rxn: CCC(37) + [CH2]CC=CC(179) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(77) origin: H_Abstraction rxn: CCC(37) + CC=[C]CC(181) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction rxn: CCC(37) + C[C]=CCC(182) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CC[C]1OC1C(189) origin: H_Abstraction rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CCC1O[C]1C(191) origin: H_Abstraction rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + C[CH]C1OC1C(193) origin: H_Abstraction rxn: CCC(37) + [CH2]C1OC1CC(194) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction rxn: CCC(37) + [CH2]CC1OC1C(195) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + C[C](CC(C)OO)OO(198) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC([CH]C(C)OO)OO(167) origin: H_Abstraction rxn: CCC(37) + [CH2]C(CC(C)OO)OO(168) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: C[CH]CCC(11) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation rxn: CC[CH]CC(7) + CC[C](CC)OO(46) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CC(CC)OO(30) <=> CC=CCC(16) + CCC(CC)OO(21) origin: Disproportionation rxn: CCC(CC)OO(21) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](18) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(21) + CC(CC(C)OO)OO(171) <=> O(40) + CCC([O])CC(39) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=CCC(16) + CCCC(C)O[O](33) <=> C[CH]C=CC(178) + CCCC(C)OO(58) origin: H_Abstraction rxn: [CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction rxn: [CH2]C=CCC(77) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction rxn: CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction rxn: C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CCCC(C)O[O](33) origin: H_Abstraction rxn: CC[C]1OC1C(189) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction rxn: CCC1O[C]1C(191) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CCCC(C)O[O](33) origin: H_Abstraction rxn: C[C](CC(C)OO)OO(198) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> CCCC(C)O[O](33) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](96) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(127) + CC(O)CC(C)OO(173) origin: Peroxyl_Termination rxn: CCCO[O](35) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCCO(126) + CC(=O)CC(C)OO(166) origin: Peroxyl_Termination rxn: CCCO[O](35) + CC=CCC(16) <=> CCCOO(59) + C[CH]C=CC(178) origin: H_Abstraction rxn: CCCOO(59) + [CH2]CC=CC(179) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction rxn: CCCOO(59) + [CH2]C=CCC(77) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction rxn: CCCOO(59) + CC=[C]CC(181) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction rxn: CCCOO(59) + C[C]=CCC(182) <=> CCCO[O](35) + CC=CCC(16) origin: H_Abstraction rxn: CCCOO(59) + CC[C]1OC1C(189) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(59) + CCC1O[C]1C(191) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(59) + C[CH]C1OC1C(193) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(59) + [CH2]C1OC1CC(194) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(59) + [CH2]CC1OC1C(195) <=> CCCO[O](35) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(59) + C[C](CC(C)OO)OO(198) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CCCOO(59) + CC([CH]C(C)OO)OO(167) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CCCOO(59) + [CH2]C(CC(C)OO)OO(168) <=> CCCO[O](35) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: C[CH]CCC(11) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + CCC[C](C)OO(64) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(51) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]C(CCC)OO(51) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCC(C)OO(53) <=> CC=CCC(16) + CCCC(C)OO(58) origin: Disproportionation rxn: CCCC(C)OO(58) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)O[O](33) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=CCC(16) + [CH2]CCCC(12) <=> C[CH]C=CC(178) + pentane(2) origin: H_Abstraction rxn: [CH2]CC=CC(179) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction rxn: CC=CCC(16) + [CH2]CCCC(12) <=> [CH2]C=CCC(77) + pentane(2) origin: H_Abstraction rxn: CC=[C]CC(181) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction rxn: C[C]=CCC(182) + pentane(2) <=> CC=CCC(16) + [CH2]CCCC(12) origin: H_Abstraction rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CC[C]1OC1C(189) + pentane(2) origin: H_Abstraction rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> CCC1O[C]1C(191) + pentane(2) origin: H_Abstraction rxn: CCC1OC1C(154) + [CH2]CCCC(12) <=> C[CH]C1OC1C(193) + pentane(2) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + pentane(2) <=> CCC1OC1C(154) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + pentane(2) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + pentane(2) <=> [CH2]CCCC(12) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: C=CC[CH]C(75) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: C=CC[CH]C(75) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(77) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCC=C(78) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCC=C(78) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: C=[C]CCC(79) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: C=[C]CCC(79) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH]=CCCC(80) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH]=CCCC(80) + CC[CH]CC(7) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: C[CH]C=CC(178) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC=CC(179) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(77) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: CC=[C]CC(181) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: C[C]=CCC(182) + [CH2]CCCC(12) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: C[CH]C=CC(178) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC=CC(179) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(77) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: CC=[C]CC(181) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: C[C]=CCC(182) + C[CH]CCC(11) <=> C=CCCC(25) + CC=CCC(16) origin: Disproportionation rxn: CC[C]1OC1C(189) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: CCC1O[C]1C(191) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]C1OC1C(193) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]C1OC1CC(194) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]CC1OC1C(195) + [CH2]CCCC(12) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: CC[C]1OC1C(189) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: CCC1O[C]1C(191) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]C1OC1C(193) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]C1OC1CC(194) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]CC1OC1C(195) + C[CH]CCC(11) <=> C=CCCC(25) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(198) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(167) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(168) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(167) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(168) <=> C=CCCC(25) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC=CCC(16) + CCCCCO[O](69) <=> C[CH]C=CC(178) + CCCCCOO(89) origin: H_Abstraction rxn: [CH2]CC=CC(179) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](69) origin: H_Abstraction rxn: [CH2]C=CCC(77) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](69) origin: H_Abstraction rxn: CC=[C]CC(181) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](69) origin: H_Abstraction rxn: C[C]=CCC(182) + CCCCCOO(89) <=> CC=CCC(16) + CCCCCO[O](69) origin: H_Abstraction rxn: CC[C]1OC1C(189) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction rxn: CCC1O[C]1C(191) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + CCCCCOO(89) <=> CCC1OC1C(154) + CCCCCO[O](69) origin: H_Abstraction rxn: C[C](CC(C)OO)OO(198) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + CCCCCOO(89) <=> CCCCCO[O](69) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[CH]C=CC(178) origin: H_Abstraction rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(179) origin: H_Abstraction rxn: [OH](22) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(77) origin: H_Abstraction rxn: [OH](22) + CC=CCC(16) <=> O(40) + CC=[C]CC(181) origin: H_Abstraction rxn: [OH](22) + CC=CCC(16) <=> O(40) + C[C]=CCC(182) origin: H_Abstraction rxn: [OH](22) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond rxn: [OH](22) + CC=CCC(16) <=> CC[CH]C(C)O(102) origin: R_Addition_MultipleBond rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(189) origin: H_Abstraction rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(191) origin: H_Abstraction rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(193) origin: H_Abstraction rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(194) origin: H_Abstraction rxn: [OH](22) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(195) origin: H_Abstraction rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(198) origin: H_Abstraction rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(167) origin: H_Abstraction rxn: [OH](22) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(168) origin: H_Abstraction rxn: C[CH]CCC(11) + CC[CH]CCOO(85) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]CCOO(85) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: C[CH]CCC(11) + CCC[CH]COO(84) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: CC[CH]CC(7) + CCC[CH]COO(84) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCCOO(86) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CCCOO(86) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC[CH]OO(93) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCCOO(87) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCCOO(87) <=> CC=CCC(16) + CCCCCOO(89) origin: Disproportionation rxn: CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](69) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(89) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCC[O](90) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(20) + CCOO(71) <=> [O]O(13) + O(40) + CC[O](95) origin: Bimolec_Hydroperoxide_Decomposition rxn: C[CH]OO(62) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation rxn: C[CH]OO(62) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation rxn: [CH2]COO(68) + C[CH]CCC(11) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation rxn: [CH2]COO(68) + CC[CH]CC(7) <=> CCOO(71) + CC=CCC(16) origin: Disproportionation rxn: C[CH]COO(54) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: C[CH]COO(54) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: CC[CH]OO(45) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: CC[CH]OO(45) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCOO(55) + C[CH]CCC(11) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCOO(55) + CC[CH]CC(7) <=> CCCOO(59) + CC=CCC(16) origin: Disproportionation rxn: CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](35) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](96) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=CCC(16) + CCCC(C)[O](61) <=> C[CH]C=CC(178) + CCCC(C)O(107) origin: H_Abstraction rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]CC=CC(179) + CCCC(C)O(107) origin: H_Abstraction rxn: CC=CCC(16) + CCCC(C)[O](61) <=> [CH2]C=CCC(77) + CCCC(C)O(107) origin: H_Abstraction rxn: CC=[C]CC(181) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction rxn: C[C]=CCC(182) + CCCC(C)O(107) <=> CC=CCC(16) + CCCC(C)[O](61) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> CC[C]1OC1C(189) + CCCC(C)O(107) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> CCC1O[C]1C(191) + CCCC(C)O(107) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> C[CH]C1OC1C(193) + CCCC(C)O(107) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> [CH2]C1OC1CC(194) + CCCC(C)O(107) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](61) <=> [CH2]CC1OC1C(195) + CCCC(C)O(107) origin: H_Abstraction rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(107) origin: H_Abstraction rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)O(107) origin: H_Abstraction rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(167) + CCCC(C)O(107) origin: H_Abstraction rxn: CCCC(C)[O](61) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(168) + CCCC(C)O(107) origin: H_Abstraction rxn: O(40) + CC=CCC(16) <=> CCCC(C)O(107) origin: 1,3_Insertion_ROR rxn: O(40) + CC=CCC(16) <=> CCC(O)CC(42) origin: 1,3_Insertion_ROR rxn: OO(20) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition rxn: C=C[O](120) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C=C[O](120) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C[C]=O(121) + C[CH]CCC(11) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C[C]=O(121) + CC[CH]CC(7) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(122) + C[CH]C=CC(178) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(122) + [CH2]CC=CC(179) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(122) + [CH2]C=CCC(77) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(122) + CC=[C]CC(181) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(122) + C[C]=CCC(182) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: CC[O](95) + C[CH]C=CC(178) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: CC[O](95) + [CH2]CC=CC(179) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: CC[O](95) + [CH2]C=CCC(77) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: CC[O](95) + CC=[C]CC(181) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: CC[O](95) + C[C]=CCC(182) <=> CC=O(99) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(122) + CC[C]1OC1C(189) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(122) + CCC1O[C]1C(191) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(122) + C[CH]C1OC1C(193) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(122) + [CH2]C1OC1CC(194) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(122) + [CH2]CC1OC1C(195) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](95) + CC[C]1OC1C(189) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](95) + CCC1O[C]1C(191) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](95) + C[CH]C1OC1C(193) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](95) + [CH2]C1OC1CC(194) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](95) + [CH2]CC1OC1C(195) <=> CC=O(99) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(122) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]O(122) + C[C](CC(C)OO)OO(198) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]O(122) + CC([CH]C(C)OO)OO(167) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]O(122) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[O](95) + CC(CC(C)OO)O[O](148) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[O](95) + C[C](CC(C)OO)OO(198) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[O](95) + CC([CH]C(C)OO)OO(167) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[O](95) + [CH2]C(CC(C)OO)OO(168) <=> CC=O(99) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC=CCC(16) + C[CH]CC(C)OO(52) <=> C[CH]C=CC(178) + CCCC(C)OO(58) origin: H_Abstraction rxn: [CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction rxn: CC=CCC(16) + C[CH]CC(C)OO(52) <=> [CH2]C=CCC(77) + CCCC(C)OO(58) origin: H_Abstraction rxn: CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction rxn: C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + C[CH]CC(C)OO(52) origin: H_Abstraction rxn: CCC1OC1C(154) + C[CH]CC(C)OO(52) <=> CC[C]1OC1C(189) + CCCC(C)OO(58) origin: H_Abstraction rxn: CCC1OC1C(154) + C[CH]CC(C)OO(52) <=> CCC1O[C]1C(191) + CCCC(C)OO(58) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(154) + C[CH]CC(C)OO(52) origin: H_Abstraction rxn: C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(58) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> C[CH]CC(C)OO(52) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: C[CH]C(32) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: C[CH]C(32) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: CC=CCC(16) + CC[CH]C(C)OO(50) <=> C[CH]C=CC(178) + CCCC(C)OO(58) origin: H_Abstraction rxn: [CH2]CC=CC(179) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction rxn: CC=CCC(16) + CC[CH]C(C)OO(50) <=> [CH2]C=CCC(77) + CCCC(C)OO(58) origin: H_Abstraction rxn: CC=[C]CC(181) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction rxn: C[C]=CCC(182) + CCCC(C)OO(58) <=> CC=CCC(16) + CC[CH]C(C)OO(50) origin: H_Abstraction rxn: CCC1OC1C(154) + CC[CH]C(C)OO(50) <=> CC[C]1OC1C(189) + CCCC(C)OO(58) origin: H_Abstraction rxn: CCC1OC1C(154) + CC[CH]C(C)OO(50) <=> CCC1O[C]1C(191) + CCCC(C)OO(58) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + CCCC(C)OO(58) <=> CCC1OC1C(154) + CC[CH]C(C)OO(50) origin: H_Abstraction rxn: CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCCC(C)OO(58) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + CCCC(C)OO(58) <=> CC[CH]C(C)OO(50) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC=CCC(16) + C[CH]C(CC)OO(29) <=> C[CH]C=CC(178) + CCC(CC)OO(21) origin: H_Abstraction rxn: [CH2]CC=CC(179) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: CC=CCC(16) + C[CH]C(CC)OO(29) <=> [CH2]C=CCC(77) + CCC(CC)OO(21) origin: H_Abstraction rxn: CC=[C]CC(181) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: C[C]=CCC(182) + CCC(CC)OO(21) <=> CC=CCC(16) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CC[C]1OC1C(189) + CCC(CC)OO(21) origin: H_Abstraction rxn: CCC1OC1C(154) + C[CH]C(CC)OO(29) <=> CCC1O[C]1C(191) + CCC(CC)OO(21) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + CCC(CC)OO(21) <=> CCC1OC1C(154) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(198) + CCC(CC)OO(21) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC=CCC(16) + CC(CC(C)OO)O[O](148) <=> C[CH]C=CC(178) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]CC=CC(179) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [CH2]C=CCC(77) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: CC=[C]CC(181) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: C[C]=CCC(182) + CC(CC(C)OO)OO(171) <=> CC=CCC(16) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: CC[C]1OC1C(189) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: CCC1O[C]1C(191) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: C[CH]C1OC1C(193) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [CH2]C1OC1CC(194) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [CH2]CC1OC1C(195) + CC(CC(C)OO)OO(171) <=> CCC1OC1C(154) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: C[C](CC(C)OO)OO(198) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(167) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(168) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: C[CH]C=CC(178) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: C[CH]C=CC(178) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC=CC(179) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC=CC(179) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(77) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(77) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: CC=[C]CC(181) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: CC=[C]CC(181) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: C[C]=CCC(182) + C[CH]CCC(11) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: C[C]=CCC(182) + CC[CH]CC(7) <=> CC=CCC(16) + CC=CCC(16) origin: Disproportionation rxn: CC[C]1OC1C(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: CCC1O[C]1C(191) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]C1OC1C(193) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]C1OC1CC(194) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]CC1OC1C(195) + C[CH]CCC(11) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: CC[C]1OC1C(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: CCC1O[C]1C(191) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]C1OC1C(193) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]C1OC1CC(194) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: [CH2]CC1OC1C(195) + CC[CH]CC(7) <=> CC=CCC(16) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(167) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[CH]CC(7) + C[C](CC(C)OO)OO(198) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[CH]CC(7) + CC([CH]C(C)OO)OO(167) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]C(CC(C)OO)OO(168) <=> CC=CCC(16) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC(CC(C)OO)OO(171) + CC(CC(C)OO)OO(171) <=> O(40) + CC([O])CC(C)OO(172) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]OO(24) + CCCCCOO[O](112) <=> oxygen(1) + [O]O(13) + CCCCCO[O](69) origin: Peroxyl_Disproportionation rxn: OO(20) + OOO(113) <=> [O]O(13) + [O]O(13) + O(40) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(113) + CCCOO(59) <=> [O]O(13) + O(40) + CCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(113) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition

Non-identical kinetics! ❌ original: rxn: CCCO[O](35) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](96) + CCCC(C)[O](61) origin: Peroxyl_Disproportionation tested: rxn: CCCO[O](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](90) + CCCC(C)[O](61) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.69	4.39	4.82	5.10	5.45	5.66	5.94	6.08
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(3.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R""") kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing""") kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

The following observables did not match:

❌ Observable species CCCCC varied by more than 0.100 on average between old model pentane(2) and new model pentane(2) in condition 1.

⚠️ The following reaction conditions had some discrepancies: Condition 1: Reactor Type: IdealGasReactor Reaction Time: 1000 s T0: 600 K P0: 1 bar Initial Mole Fractions: {'CCCCC': 0.9, '[O][O]': 0.1}

RMS_CSTR_liquid_oxidation Failed Observable Testing ❌

Regression test fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40 Current: Execution time (DD:HH:MM:SS): 00:00:00:40 Reference: Memory used: 2706.74 MB Current: Memory used: 2697.95 MB

fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

fragment Passed Edge Comparison ✅

Original model has 33 species. Test model has 33 species. ✅ Original model has 47 reactions. Test model has 47 reactions. ✅

Observables Test Case: fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

fragment Passed Observable Testing ✅

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:01 Current: Execution time (DD:HH:MM:SS): 00:00:03:01 Reference: Memory used: 3586.08 MB Current: Memory used: 3589.53 MB

RMS_constantVIdealGasReactor_fragment Passed Core Comparison ✅

Original model has 10 species. Test model has 10 species. ✅ Original model has 2 reactions. Test model has 2 reactions. ✅

RMS_constantVIdealGasReactor_fragment Passed Edge Comparison ✅

Original model has 27 species. Test model has 27 species. ✅ Original model has 24 reactions. Test model has 24 reactions. ✅

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

✅ All Observables varied by less than 0.100 on average between old model and new model in all conditions!

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:05 Current: Execution time (DD:HH:MM:SS): 00:00:01:06 Reference: Memory used: 2893.03 MB Current: Memory used: 2882.09 MB

minimal_surface Failed Core Comparison ❌

minimal_surface Failed Edge Comparison ❌

Observables Test Case: minimal_surface Comparison

✅ All Observables varied by less than 0.500 on average between old model and new model in all conditions!

minimal_surface Passed Observable Testing ✅

beep boop this comment was written by a bot :robot:

May 02 '24 04:05 github-actions[bot]

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Added Boron into element and atom types

Motivation or Problem

Description of Changes

Codecov Report

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression Testing Results

Regression test aromatics:

Regression test liquid_oxidation:

Regression test nitrogen:

Regression test oxidation:

Regression test sulfur:

Regression test superminimal:

Regression test RMS_constantVIdealGasReactor_superminimal:

Regression test RMS_CSTR_liquid_oxidation:

Regression test fragment:

Regression test RMS_constantVIdealGasReactor_fragment:

Regression test minimal_surface:

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