Uncertainty Part 1: Basic surface extension

[sevyharris]

Dependencies

• I'd really like to get this in first (it's almost ready, just needs someone to check the fragment example) Update Jupyter notebooks and associated codebase [RMG-Py] #2815 so I can make changes to the math in the uncertainty notebook
• Handle thermo comment with newline through group name #2927 If you merge that tiny PR first, this PR gets a little smaller since it's rebased on top of it.

Motivation or Problem

RMG's uncertainty tool cannot handle surface mechanisms. This extends the uncertainty tool to handle surface mechanisms so that you can get all the input species and reaction uncertainties. (output uncertainties in concentration are Part 2)

Description of Changes (each bullet corresponds to a commit)

• Bugfix for group name getting split in chemkin file Handle thermo comment with newline through group name #2927
• Add autogenerated to the kinetics sources dict extracted from comments

  RMG-Py/rmgpy/data/kinetics/family.py

  Line 4425 in 9cc2cfd

  def extract_source_from_comments(self, reaction):

  so that the uncertainty tool can distinguish between hand-built and autogenerated trees and grab the calculated node std_dev if it's autogenerated
• Adds surface chemkin to loader so we can pass surface mechanisms into the uncertainty tool
• Add adsorption correction and surface library uncertainty with higher default values to account for greater uncertainty in surface DFT
• Fix some whitespace/linting errors
• Make uncertainty contributions add in quadrature. Note has downstream effects on the Jupyter Notebook and the math explanations will need to be updated, but AFTER Update Jupyter notebooks and associated codebase [RMG-Py] #2815 gets merged in.
• Add tests for parsing surface thermo comments
• Set dG_group=0.586 kcal/mol as determined by the fitting in Demo notebook (fits dG_group to best match of GAV error for a set of 564 species with high quality DFT to compare to)
• Add more tests for specific species uncertainties

Testing

• Demo notebook comparing quadrature uncertainty estimation to previous method, and why dG_group was set to 0.7159 kcal/mol
• Here's a little explainer pdf I made for myself why uncertainty should be added in quadrature
  1. Theory of Adding in Quadrature.pdf
• probably needs more kinetic uncertainty tests (along with a better citation for the default surface kinetic uncertainty)

[github-actions]

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): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 810.24 MB
Current: Memory used: 810.85 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: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentadiene) + ring(1,3-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34
k(T):	-56.49	-38.05	-27.01	-19.66	-10.50	-5.02	2.25	5.85

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(101.822,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Details

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): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:55
Reference: Memory used: 892.54 MB
Current: Memory used: 893.01 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 5 reactions that the original model does not have. ❌
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(95) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Details

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): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 896.08 MB
Current: Memory used: 895.57 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 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 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

Details

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): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:44
Reference: Memory used: 772.96 MB
Current: Memory used: 773.02 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

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: 892.20 MB
Current: Memory used: 891.41 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

Details

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): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 949.07 MB
Current: Memory used: 942.42 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): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:02:51
Reference: Memory used: 2337.26 MB
Current: Memory used: 2447.75 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. ✅

Details

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): 00:00:30:23
Current: Execution time (DD:HH:MM:SS): 00:00:34:45
Reference: Memory used: 2633.13 MB
Current: Memory used: 2899.16 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 35 species.
Test model has 35 species. ✅
Original model has 181 reactions.
Test model has 181 reactions. ✅

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 109 species. ❌
Original model has 545 reactions.
Test model has 547 reactions. ❌
The tested model has 2 species that the original model does not have. ❌
spc: CCCC(C)OOOO
spc: CCCCCOOOO
The tested model has 2 reactions that the original model does not have. ❌
rxn: oxygen(1) + CCCC(C)O[O](20) <=> CCCC(C)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination

Details

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): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 737.47 MB
Current: Memory used: 736.92 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:03:18
Reference: Memory used: 2473.45 MB
Current: Memory used: 2597.27 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 899.19 MB
Current: Memory used: 885.25 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

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 🤖

[github-actions]

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): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 810.24 MB
Current: Memory used: 809.90 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: [CH]1C2C=CC13C=CC23
tested: [CH]1C2C=CC13C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
172.50	80.61	27.59	35.91	43.44	49.89	59.09	64.21	71.65
174.31	74.05	26.66	34.03	40.90	47.10	57.16	64.03	72.57

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s1_4_5_diene_1_6) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)

Non-identical thermo! ❌
original: C=CC1C=CC2=CC1C=C2
tested: C=CC1C=CC2=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
83.22	82.78	35.48	45.14	53.78	61.40	73.58	82.20	95.08
83.22	84.16	35.48	45.14	53.78	61.40	73.58	82.20	95.08

Identical thermo comments:
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentadiene) + ring(1,3-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-49.69	-33.15	-23.24	-16.65	-8.43	-3.52	2.99	6.21
k(T):	-50.88	-34.04	-23.95	-17.24	-8.88	-3.88	2.75	6.03

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(91.423,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(93.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34
k(T):	-56.49	-38.05	-27.01	-19.66	-10.50	-5.02	2.25	5.85

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(101.822,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Details

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): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:55
Reference: Memory used: 892.54 MB
Current: Memory used: 892.33 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 1 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(78) origin: intra_H_migration
The tested model has 4 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> [OH](22) + CCCC(C)=O(30) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(100) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](37) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](35) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
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=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""")
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 in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Details

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): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:02
Reference: Memory used: 896.08 MB
Current: Memory used: 896.15 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 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 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)
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58

thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(oxirene) + radical(CdJ-NdO)
thermo: Thermo group additivity estimation: group(O2s-CdN3d) + group(N3d-OCd) + group(Cd-HN3dO) + ring(Cyclopropene) + 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):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82

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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Details

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): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:44
Reference: Memory used: 772.96 MB
Current: Memory used: 772.54 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 892.20 MB
Current: Memory used: 892.98 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

Details

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): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 949.07 MB
Current: Memory used: 946.36 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): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:02:51
Reference: Memory used: 2337.26 MB
Current: Memory used: 2431.13 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. ✅

Details

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): 00:00:30:23
Current: Execution time (DD:HH:MM:SS): 00:00:31:22
Reference: Memory used: 2633.13 MB
Current: Memory used: 2815.97 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 181 reactions.
Test model has 140 reactions. ❌
The original model has 41 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 100 species. ❌
Original model has 545 reactions.
Test model has 381 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The tested model has 1 species that the original model does not have. ❌
spc: CCCCCOOOO
The original model has 165 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [H](8) + [OH](24) <=> O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: [OH](24) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 1 reactions that the original model does not have. ❌
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination

Details

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): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:33
Reference: Memory used: 737.47 MB
Current: Memory used: 737.67 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:03:18
Reference: Memory used: 2473.45 MB
Current: Memory used: 2479.79 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 899.19 MB
Current: Memory used: 898.13 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

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 🤖

[github-actions]

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): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.24 MB
Current: Memory used: 810.52 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentane) - ring(Cyclopentene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,4-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: [CH]1C2C=CC13C=CC23
tested: [CH]1C2C=CC13C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
172.50	80.61	27.59	35.91	43.44	49.89	59.09	64.21	71.65
174.31	74.05	26.66	34.03	40.90	47.10	57.16	64.03	72.57

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsCs) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s2_4_4_ene_1) + polycyclic(s1_4_5_diene_1_6) + polycyclic(s3_4_5_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclopentene) + radical(bicyclo[2.1.1]hex-2-ene-C5)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,3-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)

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 thermo! ❌
original: C1=CC2C=CC1=CC2
tested: C1=CC2C=CC1=CC2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
59.92	78.55	23.05	31.13	38.81	45.58	55.59	62.02	74.38
56.66	79.96	24.39	32.69	40.44	47.15	56.86	63.03	75.30

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene)

Non-identical thermo! ❌
original: [CH]=CC1C=C2C=CC1C=C2
tested: [CH]=CC1C=C2C=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
137.54	92.75	32.16	41.63	50.16	57.53	68.65	76.10	89.49
134.28	94.17	33.50	43.19	51.79	59.11	69.91	77.10	90.41

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P)

Non-identical thermo! ❌
original: C=CC1C=C2C=CC1C=C2
tested: C=CC1C=C2C=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
78.44	91.37	32.35	42.36	51.50	59.45	71.51	79.57	94.01
75.19	92.78	33.68	43.92	53.13	61.03	72.77	80.56	94.93

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,4-Cyclohexadiene) + ring(1,3-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation
tested:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation
tested:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.18	-6.25	-3.89	-2.30	-0.31	0.90	2.53	3.36
k(T):	-9.28	-5.58	-3.35	-1.85	0.03	1.17	2.71	3.50

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(21.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(20.016,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.18	5.25	5.31	5.35	5.42	5.48	5.58	5.65
k(T):	10.91	9.55	8.75	8.22	7.57	7.20	6.73	6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.18	5.25	5.31	5.35	5.42	5.48	5.58	5.65
k(T):	10.91	9.55	8.75	8.22	7.57	7.20	6.73	6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC13C=CC23(65) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-49.69	-33.15	-23.24	-16.65	-8.43	-3.52	2.99	6.21
k(T):	-50.88	-34.04	-23.95	-17.24	-8.88	-3.88	2.75	6.03

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(91.423,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(93.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.08	1.35	2.27	2.92	3.80	4.39	5.31	5.86
k(T):	0.84	2.04	2.82	3.38	4.15	4.67	5.49	6.00

kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(6.009,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(4.743,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation.
Multiplied by reaction path degeneracy 6.0

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 in family Disproportionation. 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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-23.85	-16.37	-11.81	-8.71	-4.74	-2.29	1.16	3.02
k(T):	-21.38	-14.52	-10.33	-7.48	-3.82	-1.55	1.66	3.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(38.554,'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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 160.8 to 161.3 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(35.17,'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 in family Disproportionation. 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 160.8 to 161.3 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 in family Disproportionation.
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=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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-58.83	-42.48	-32.69	-26.16	-18.02	-13.15	-6.68	-3.47
k(T):	-56.32	-40.60	-31.18	-24.91	-17.08	-12.40	-6.18	-3.09

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(90.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(86.692,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 358.9 to 362.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 358.9 to 362.7 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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.56	-6.40	-3.83	-2.06	0.24	1.70	3.82	5.01
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(20.31,'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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 79.4 to 85.0 kJ/mol to match endothermicity of reaction.""")
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 in family Disproportionation. 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 79.4 to 85.0 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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):	3.01	3.89	4.50	4.96	5.63	6.11	6.92	7.46
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=(2.336,'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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 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=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-66.15	-47.97	-37.08	-29.82	-20.77	-15.35	-8.15	-4.56
k(T):	-63.63	-46.08	-35.57	-28.56	-19.82	-14.59	-7.64	-4.19

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(100.182,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(96.732,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.

Details

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): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:02:00
Reference: Memory used: 892.54 MB
Current: Memory used: 893.38 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1591 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(63) origin: intra_H_migration
The tested model has 5 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> [OH](22) + CCCC(C)=O(29) origin: intra_H_migration
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(122) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(101) + CC(O)CCCOO(152) origin: Peroxyl_Termination
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CCCOO(115) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination

Details

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): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:04
Reference: Memory used: 896.08 MB
Current: Memory used: 890.57 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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 981 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)
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58

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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

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):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82

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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Details

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): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:46
Reference: Memory used: 772.96 MB
Current: Memory used: 770.72 MB

oxidation Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

oxidation Failed Edge Comparison ❌

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1524 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: H(3) + O=CO(205) <=> H2(6) + [O]C=O(56) origin: H_Abstraction
rxn: [O]C=O(56) + C2H6(36) <=> O=CO(205) + C2H5(29) origin: H_Abstraction

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation
tested:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation
tested:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation
tested:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation
tested:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation
tested:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation
tested:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.90	5.96	6.00	6.04	6.10	6.14	6.23	6.29
k(T):	8.73	8.08	7.70	7.46	7.16	6.99	6.79	6.71

kinetics: Arrhenius(A=(5.42568e+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 in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 4.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Details

Observables Test Case: Oxidation Comparison

The following observables did not match:

❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 100 s
T0: 725 K
P0: 10 bar
Initial Mole Fractions: {'CCC': 0.05405405405405405, '[O][O]': 0.1891891891891892, 'N#N': 0.7567567567567568}

oxidation Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 892.20 MB
Current: Memory used: 887.66 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

Non-identical kinetics! ❌
original:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation
tested:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation
tested:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation
tested:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation
tested:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Details

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): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:26
Reference: Memory used: 949.07 MB
Current: Memory used: 948.46 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): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:02:20
Reference: Memory used: 2337.26 MB
Current: Memory used: 2317.24 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. ✅

Details

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): 00:00:30:23
Current: Execution time (DD:HH:MM:SS): 00:00:31:40
Reference: Memory used: 2633.13 MB
Current: Memory used: 3294.67 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 181 reactions.
Test model has 179 reactions. ❌
The original model has 4 species that the tested model does not have. ❌
spc: CCC([O])CC(41)
spc: CCCC(C)O(47)
spc: C[CH]CCCOO(75)
spc: CCCCCO
The tested model has 4 species that the original model does not have. ❌
spc: CC[CH]C(C)OO(32)
spc: C[CH]C(CC)OO(37)
spc: CCC(O[O])C(C)OO(113)
spc: CCC(OO)C(C)OO
The original model has 48 reactions that the tested model does not have. ❌
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [OH](24) + CCCCC[O](79) <=> CCCCCOO(78) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCOO(78) + CCCCCOO(78) <=> O(42) + CCCCC[O](79) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCC[O](79) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) <=> C[CH]CCCOO(75) origin: intra_H_migration
rxn: [O]O(13) + C[CH]CCCOO(75) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + C[CH]CCCOO(75) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CCCOO(75) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCC(CC)O[O](22) <=> oxygen(1) + [OH](24) + CCC([O])CC(41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCC(CC)O[O](22) <=> oxygen(1) + CCC([O])CC(41) + CCC([O])CC(41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCC(C)O[O](21) <=> oxygen(1) + CCC([O])CC(41) + CCCC(C)[O](44) origin: Peroxyl_Disproportionation
rxn: [OH](24) + CCC([O])CC(41) <=> CCC(CC)OO(27) origin: R_Recombination
rxn: CCC(CC)OO(27) + CCC(CC)OO(27) <=> O(42) + CCC([O])CC(41) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OO(26) <=> O(42) + CCC([O])CC(41) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(41) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(41) origin: Bimolec_Hydroperoxide_Decomposition
The tested model has 46 reactions that the original model does not have. ❌
rxn: CC[CH]C(C)OO(32) <=> CCCC(C)O[O](21) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]C(C)OO(32) <=> oxygen(1) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)OO(25) origin: H_Abstraction
rxn: OO(23) + CC[CH]C(C)OO(32) <=> [O]O(13) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)OO(25) <=> CC[CH]C(C)OO(32) + pentane(2) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(32) <=> C=CCCC(18) + CCCC(C)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> C=CCCC(18) + CCCC(C)OO(25) origin: Disproportionation
rxn: C[CH]C(CC)OO(37) <=> CCC(CC)O[O](20) origin: intra_H_migration
rxn: [O]O(13) + C[CH]C(CC)OO(37) <=> oxygen(1) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> CC[CH]CC(7) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + pentane(2) <=> C[CH]CCC(11) + CCC(CC)OO(24) origin: H_Abstraction
rxn: OO(23) + C[CH]C(CC)OO(37) <=> [O]O(13) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(25) <=> CCCC(C)O[O](21) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + pentane(2) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(37) <=> C=CCCC(18) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CCCC(18) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) <=> C[CH]CC(C)OO(34) origin: intra_H_migration
rxn: [OH](26) + CCCC(C)OO(25) <=> O(42) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCC(C)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(25) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [OH](26) + CCC(CC)OO(24) <=> O(42) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(37) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> OO(23) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCC(CC)O[O](20) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) <=> C[CH]C(CC)OO(37) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(25) <=> CC[CH]C(C)OO(32) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCC(CC)OO(24) origin: H_Abstraction
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> CCC(O[O])C(C)OO(113) origin: R_Recombination
rxn: oxygen(1) + C[CH]C(CC)OO(37) <=> CCC(OO)C(C)O[O](114) origin: R_Recombination

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 127 species. ❌
Original model has 545 reactions.
Test model has 649 reactions. ❌
The tested model has 20 species that the original model does not have. ❌
spc: [O]OOO(22)
spc: [O]OO(28)
spc: CCCC(C)OOOO
spc: CCC(CC)OOOO
spc: CCCCCOOOO
spc: CC[CH]COO(100)
spc: C[CH]C(C)OO(101)
spc: CCC(C)C=O(102)
spc: CCC1OC1C(103)
spc: CCC=C(C)OO(104)
spc: CCC=COO(105)
spc: C=CC(C)OO(106)
spc: CCC(O)C(C)O
spc: CC=C(CC)OO(108)
spc: C=CC(CC)OO(109)
spc: CC=COO(110)
spc: CCC([O])C(C)O(111)
spc: CCC(O[O])C(C)OO(113)
spc: CCC(OO)C(C)OO
spc: CC(CC(C)OO)OO(117)
The tested model has 104 reactions that the original model does not have. ❌
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [O]O(13) + CC=CCC(16) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CC=CCC(16) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(37) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CC=CCC(16) + CCCC(C)OO(25) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> CC=CCC(16) + CCC(CC)OO(24) origin: Disproportionation
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> [O]O(13) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> OO(23) + CC=CC(C)OO(97) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCC(CC)O[O](20) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCCCCO[O](61) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) <=> C[CH]C(CC)OO(37) origin: intra_H_migration
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(25) <=> CC[CH]C(C)OO(32) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCC(CC)OO(24) origin: H_Abstraction
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> CCC(O[O])C(C)OO(113) origin: R_Recombination
rxn: oxygen(1) + C[CH]C(CC)OO(37) <=> CCC(OO)C(C)O[O](114) origin: R_Recombination
rxn: oxygen(1) + [O]O(13) <=> [O]OOO(22) origin: R_Recombination
rxn: [O]OO(28) + [O]OO(28) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation
rxn: oxygen(1) + CCCC(C)O[O](21) <=> CCCC(C)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCC(CC)O[O](20) <=> CCC(CC)OOO[O](40) origin: R_Recombination
rxn: [O]OO(28) + CCCC(C)OO[O](48) <=> oxygen(1) + [O]O(13) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: [O]OO(28) + CCC(CC)OO[O](49) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](20) origin: Peroxyl_Disproportionation
rxn: oxygen(1) + [OH](26) <=> [O]OO(28) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
rxn: [CH2](3) + CC[CH]COO(100) <=> CC[CH]C(C)OO(32) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]C(C)OO(101) <=> CC[CH]C(C)OO(32) origin: 1,2_Insertion_carbene
rxn: CC[CH]C(C)OO(32) <=> [OH](26) + CCC(C)C=O(102) origin: 1,2_shiftC
rxn: [CH2]C(C)C(C)OO(95) <=> CC[CH]C(C)OO(32) origin: 1,2_shiftC
rxn: CC[CH]C(C)OO(32) <=> [OH](26) + CCC1OC1C(103) origin: Cyclic_Ether_Formation
rxn: [H](8) + CCC=C(C)OO(104) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [H](8) + CC=CC(C)OO(97) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [CH3](10) + CCC=COO(105) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: [CH3](10) + C=CC(C)OO(106) <=> CC[CH]C(C)OO(32) origin: R_Addition_MultipleBond
rxn: CC[CH]C(C)OO(32) <=> CCC[C](C)OO(54) origin: intra_H_migration
rxn: [CH2]C(CCC)OO(33) <=> CC[CH]C(C)OO(32) origin: intra_H_migration
rxn: [CH2]CCC(C)OO(35) <=> CC[CH]C(C)OO(32) origin: intra_H_migration
rxn: CC[CH]C(C)OO(32) <=> CCC(O)C(C)[O](107) origin: intra_OH_migration
rxn: [CH2](3) + C[CH]C(C)OO(101) <=> C[CH]C(CC)OO(37) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + C[CH]C(C)OO(101) <=> C[CH]C(CC)OO(37) origin: 1,2_Insertion_carbene
rxn: C[CH]C(CC)OO(37) <=> [OH](26) + CCC(C)C=O(102) origin: 1,2_shiftC
rxn: C[CH]C(CC)OO(37) <=> [OH](26) + CCC1OC1C(103) origin: Cyclic_Ether_Formation
rxn: [H](8) + CC=C(CC)OO(108) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CC(CC)OO(109) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CC=COO(110) <=> C[CH]C(CC)OO(37) origin: R_Addition_MultipleBond
rxn: C[CH]C(CC)OO(37) <=> CC[C](CC)OO(59) origin: intra_H_migration
rxn: C[CH]C(CC)OO(37) <=> CCC([O])C(C)O(111) origin: intra_OH_migration
rxn: oxygen(1) + CC[CH]C(C)OO(32) <=> [O]O(13) + CCC=C(C)OO(104) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(CC)OO(37) <=> [O]O(13) + CC=C(CC)OO(108) origin: Disproportionation
rxn: oxygen(1) + C[CH]C(CC)OO(37) <=> [O]O(13) + C=CC(CC)OO(109) origin: Disproportionation
rxn: CC[CH]CC(7) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> OO(23) + C=CCC(C)OO(98) origin: Disproportionation
rxn: [O]O(13) + C[CH]CC(C)OO(34) <=> CC(CC(C)OO)OO(117) origin: R_Recombination
rxn: CCCC(C)O[O](21) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCC(CC)O[O](20) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + CCC(CC)OO(24) origin: Disproportionation
rxn: CCC(CC)O[O](20) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + CCC(CC)OO(24) origin: Disproportionation
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(25) <=> CCC[C](C)OO(54) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(25) <=> CC[CH]C(C)OO(32) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(25) <=> CC[CH]C(C)OO(32) + CCCC(C)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(25) <=> CCC[C](C)OO(54) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCC(CC)OO(24) <=> CC[C](CC)OO(59) + CCCC(C)OO(25) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCC(CC)OO(24) <=> CC[C](CC)OO(59) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCCCCO[O](61) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + CCCCCOO(78) origin: Disproportionation
rxn: C=CCCC(18) + CC[CH]C(C)OO(32) <=> C=CC[CH]C(69) + CCCC(C)OO(25) origin: H_Abstraction
rxn: C=CCCC(18) + CC[CH]C(C)OO(32) <=> [CH2]C=CCC(71) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCCC(C)OO(25) <=> C=CCCC(18) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCCC(C)OO(25) <=> C=CCCC(18) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCCC(C)OO(25) <=> C=CCCC(18) + CC[CH]C(C)OO(32) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]C(CC)OO(37) <=> C=CC[CH]C(69) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]C(CC)OO(37) <=> [CH2]C=CCC(71) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCC=C(72) + CCC(CC)OO(24) <=> C=CCCC(18) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(73) + CCC(CC)OO(24) <=> C=CCCC(18) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(74) + CCC(CC)OO(24) <=> C=CCCC(18) + C[CH]C(CC)OO(37) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCCC(C)OO(25) <=> CC[CH]C(C)OO(32) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)OO(25) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)OO(25) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(25) <=> CC[CH]C(C)OO(32) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CC[CH]CCOO(64) + CCC(CC)OO(24) origin: H_Abstraction
rxn: CCC[CH]COO(63) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCC(CC)OO(24) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCC(CC)OO(24) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(24) <=> C[CH]C(CC)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CC[CH]C(C)OO(32) <=> CCC=C(C)OO(104) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CC[CH]C(C)OO(32) <=> CC=CC(C)OO(97) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CC[CH]C(C)OO(32) <=> CCCC(C)=O(31) + CCCC(C)OO(25) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]C(CC)OO(37) <=> CC=C(CC)OO(108) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]C(CC)OO(37) <=> C=CC(CC)OO(109) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]C(CC)OO(37) <=> CCCC(C)=O(31) + CCC(CC)OO(24) origin: Disproportionation
rxn: [O]OO(28) + CCCC(C)O[O](21) <=> oxygen(1) + [O]O(13) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation

Details

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): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 737.47 MB
Current: Memory used: 737.17 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:02:47
Reference: Memory used: 2473.45 MB
Current: Memory used: 2481.71 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 899.19 MB
Current: Memory used: 894.45 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

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 🤖

[github-actions]

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): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.24 MB
Current: Memory used: 810.25 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentane) - ring(Cyclopentene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,4-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,3-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)

Non-identical kinetics! ❌
original:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation
tested:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation
tested:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.18	-6.25	-3.89	-2.30	-0.31	0.90	2.53	3.36
k(T):	-9.28	-5.58	-3.35	-1.85	0.03	1.17	2.71	3.50

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(21.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(20.016,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.18	5.25	5.31	5.35	5.42	5.48	5.58	5.65
k(T):	10.91	9.55	8.75	8.22	7.57	7.20	6.73	6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.18	5.25	5.31	5.35	5.42	5.48	5.58	5.65
k(T):	10.91	9.55	8.75	8.22	7.57	7.20	6.73	6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

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):	8.61	7.96	7.58	7.33	7.04	6.87	6.67	6.59

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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(4.06926e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0

Details

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): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:56
Reference: Memory used: 892.54 MB
Current: Memory used: 891.87 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1588 reactions. ✅
The original model has 2 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(78) origin: intra_H_migration
rxn: CCCC[CH]OO(102) <=> C[CH]CCCOO(63) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(31) <=> [OH](22) + CCCC(C)=O(28) origin: intra_H_migration
rxn: C[CH]CCCOO(63) <=> [OH](22) + CCCCC=O(60) origin: intra_H_migration

Details

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): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:01
Reference: Memory used: 896.08 MB
Current: Memory used: 895.92 MB

nitrogen Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 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)
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58

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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

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):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82

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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Details

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): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:41
Reference: Memory used: 772.96 MB
Current: Memory used: 772.43 MB

oxidation Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

oxidation Failed Edge Comparison ❌

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1524 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: H(3) + O=CO(205) <=> H2(6) + [O]C=O(56) origin: H_Abstraction
rxn: [O]C=O(56) + C2H6(36) <=> O=CO(205) + C2H5(29) origin: H_Abstraction

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation
tested:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation
tested:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation
tested:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation
tested:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation
tested:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation
tested:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.90	5.96	6.00	6.04	6.10	6.14	6.23	6.29
k(T):	8.73	8.08	7.70	7.46	7.16	6.99	6.79	6.71

kinetics: Arrhenius(A=(5.42568e+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 in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 4.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Details

Observables Test Case: Oxidation Comparison

The following observables did not match:

❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 100 s
T0: 725 K
P0: 10 bar
Initial Mole Fractions: {'CCC': 0.05405405405405405, '[O][O]': 0.1891891891891892, 'N#N': 0.7567567567567568}

oxidation Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

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: 892.20 MB
Current: Memory used: 893.41 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

Non-identical kinetics! ❌
original:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation
tested:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation
tested:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation
tested:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation
tested:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Details

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): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 949.07 MB
Current: Memory used: 946.93 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): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:02:20
Reference: Memory used: 2337.26 MB
Current: Memory used: 2347.51 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. ✅

Details

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): 00:00:30:23
Current: Execution time (DD:HH:MM:SS): 00:00:15:02
Reference: Memory used: 2633.13 MB
Current: Memory used: 3178.68 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 181 reactions.
Test model has 139 reactions. ❌
The original model has 3 species that the tested model does not have. ❌
spc: CH3
spc: CCCC(C)O(47)
spc: CCCC=O(88)
The tested model has 3 species that the original model does not have. ❌
spc: [CH2]CCCCOO(76)
spc: CC1CC(C)O1(87)
spc: C=CCC(C)OO(89)
The original model has 51 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
The tested model has 9 reactions that the original model does not have. ❌
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) <=> [OH](24) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(34) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 99 species. ❌
Original model has 545 reactions.
Test model has 380 reactions. ❌
The original model has 8 species that the tested model does not have. ❌
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 165 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [CH2]CC(CC)OO(32) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [H](8) + [OH](24) <=> O(42) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[C](CC)OO(52) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: [OH](24) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details

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): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 737.47 MB
Current: Memory used: 737.31 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:02:47
Reference: Memory used: 2473.45 MB
Current: Memory used: 2473.03 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 899.19 MB
Current: Memory used: 897.72 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

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 🤖

[github-actions]

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): 00:00:00:54
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.24 MB
Current: Memory used: 809.82 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: [CH]1C2=CC3C1C=CC23
tested: [CH]1C2=CC3C1C=CC23

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
167.21	73.60	28.78	36.79	44.00	50.25	59.65	65.52	74.04
169.15	73.17	31.27	38.45	44.76	50.28	59.14	65.47	72.92

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s2_5_5_diene_1_5) - ring(Cyclobutene) - ring(Cyclopentene) - ring(Cyclopentene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + polycyclic(s3_4_5_ene_3) + polycyclic(s2_4_5_diene_1_5) + polycyclic(s3_5_5_ene_1) - ring(Cyclobutene) - ring(Cyclopentane) - ring(Cyclopentene) + radical(cyclopentene-allyl)

Non-identical thermo! ❌
original: [CH]1C2C=CC3C(=C2)C13
tested: [CH]1C2C=CC3C(=C2)C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_ene_1) + polycyclic(s3_5_6_diene_1_5) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-4)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-CsCsHH) + group(Cds-CdsCsCs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + Estimated bicyclic component: polycyclic(s2_3_5_ane) - ring(Cyclopropane) - ring(Cyclopentane) + ring(Cyclopentene) + ring(Cyclopropane) + polycyclic(s2_3_6_diene_0_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,4-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,4-Cyclohexadiene) + radical(cyclopentene-4)

Non-identical thermo! ❌
original: [CH]1C2=CC3C1C3C=C2
tested: [CH]1C2=CC3C1C3C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49

thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_ene_1) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(Cyclohexene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(Cyclohexene) + radical(cyclopentene-allyl)
thermo: Thermo group additivity estimation: group(Cs-CsCsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_3_5_ene_1) + polycyclic(s2_3_6_diene_1_3) + Estimated bicyclic component: polycyclic(s3_5_6_ane) - ring(Cyclopentane) - ring(Cyclohexane) + ring(Cyclopentene) + ring(1,3-Cyclohexadiene) - ring(Cyclopropane) - ring(Cyclopentene) - ring(1,3-Cyclohexadiene) + radical(cyclopentene-allyl)

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 thermo! ❌
original: C1=CC2C=CC1=CC2
tested: C1=CC2C=CC1=CC2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
59.92	78.55	23.05	31.13	38.81	45.58	55.59	62.02	74.38
56.66	79.96	24.39	32.69	40.44	47.15	56.86	63.03	75.30

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)CsHH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,4-Cyclohexadiene)

Non-identical thermo! ❌
original: [CH]=CC1C=C2C=CC1C=C2
tested: [CH]=CC1C=C2C=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
137.54	92.75	32.16	41.63	50.16	57.53	68.65	76.10	89.49
134.28	94.17	33.50	43.19	51.79	59.11	69.91	77.10	90.41

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene) + radical(Cds_P)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,4-Cyclohexadiene) + radical(Cds_P)

Non-identical thermo! ❌
original: C=CC1C=C2C=CC1C=C2
tested: C=CC1C=C2C=CC1C=C2

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
78.44	91.37	32.35	42.36	51.50	59.45	71.51	79.57	94.01
75.19	92.78	33.68	43.92	53.13	61.03	72.77	80.56	94.93

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,3-Cyclohexadiene)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cs-(Cds-Cds)(Cds-Cds)CsH) + group(Cds-Cds(Cds-Cds)(Cds-Cds)) + group(Cds- CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + group(Cds-Cds(Cds-Cds)H) + group(Cds-CdsHH) + Estimated bicyclic component: polycyclic(s4_6_6_ane) - ring(Cyclohexane) - ring(Cyclohexane) + ring(1,3-Cyclohexadiene) + ring(1,4-Cyclohexadiene)

Non-identical kinetics! ❌
original:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation
tested:
rxn: [H](4) + [c]1ccccc1(3) <=> [H][H](11) + C1#CC=CC=C1(10) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation
tested:
rxn: [H](4) + [CH]1C2=CC=CC12(8) <=> [H][H](11) + C1=CC2=CC2C=1(26) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.18	-6.25	-3.89	-2.30	-0.31	0.90	2.53	3.36
k(T):	-9.28	-5.58	-3.35	-1.85	0.03	1.17	2.71	3.50

kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(21.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(20.016,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Ea raised from 72.6 to 83.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=CC=C(15) <=> [H][H](11) + C#CC=C(38) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.18	5.25	5.31	5.35	5.42	5.48	5.58	5.65
k(T):	10.91	9.55	8.75	8.22	7.57	7.20	6.73	6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation
tested:
rxn: [H](4) + [CH]=Cc1ccccc1(12) <=> [H][H](11) + C#Cc1ccccc1(51) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.18	5.25	5.31	5.35	5.42	5.48	5.58	5.65
k(T):	10.91	9.55	8.75	8.22	7.57	7.20	6.73	6.51

kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
kinetics: Arrhenius(A=(5.95846e+09,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C=CC23(62) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-46.27	-30.58	-21.19	-14.94	-7.15	-2.49	3.67	6.72
k(T):	-47.51	-31.51	-21.94	-15.56	-7.62	-2.87	3.42	6.54

kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(86.724,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.08454e+19,'s^-1'), n=-0.859, Ea=(88.43,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2C=CC3C(=C2)C13(63) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10
k(T):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(53.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(67.891,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: [CH]1C2=CC=CC1C=C2(48) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88
k(T):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03

kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(36.869,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
kinetics: Arrhenius(A=(1.12e+11,'s^-1'), n=0.26, Ea=(35.513,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone3_Sp-4R!H=1R!H_Sp-3R!H-2R!H_Sp-2R!H-1R!H_Ext-2R!H-R in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2C=CC3=CC2C13(80) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34
k(T):	-56.49	-38.05	-27.01	-19.66	-10.50	-5.02	2.25	5.85

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(106.547,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(101.822,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone1_2R!H-inRing_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 6.0

Non-identical kinetics! ❌
original:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic
tested:
rxn: C1=CC2C=C[C]1C=C2(49) <=> [CH]1C2=CC3C1C3C=C2(67) origin: Intra_R_Add_Endocyclic

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69
k(T):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83

kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(31.249,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
kinetics: Arrhenius(A=(1.49409e+13,'s^-1'), n=0.283, Ea=(30.033,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic. Multiplied by reaction path degeneracy 3.0""")
Identical kinetics comments:
kinetics: Estimated from node Backbone2_Sp-3R!H=1R!H_N-4R!H->S_2R!H-inRing_5R!H-inRing_Ext-5R!H-R_Ext-6R!H-R_Ext-7R!H-R_1R!H-inRing in family Intra_R_Add_Endocyclic.
Multiplied by reaction path degeneracy 3.0

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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [c]1ccccc1(3) + C1=CC2C=C[C]1C=C2(49) <=> C1#CC=CC=C1(10) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-0.08	1.35	2.27	2.92	3.80	4.39	5.31	5.86
k(T):	0.84	2.04	2.82	3.38	4.15	4.67	5.49	6.00

kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(6.009,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
kinetics: Arrhenius(A=(4050,'cm^3/(mol*s)'), n=2.7, Ea=(4.743,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation. Multiplied by reaction path degeneracy 6.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H_Ext-4CHNS-R_N-6R!H->S_4CHNS->C_N- Sp-6BrBrBrCCCClClClFFFIIINNNOOOPPPSiSiSi#4C_6BrCClFINOPSi->C_1R!H-inRing in family Disproportionation.
Multiplied by reaction path degeneracy 6.0

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 in family Disproportionation. 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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 58.9 to 75.9 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 58.9 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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: [CH]1C2=CC=CC12(8) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC2C=1(26) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-23.85	-16.37	-11.81	-8.71	-4.74	-2.29	1.16	3.02
k(T):	-21.38	-14.52	-10.33	-7.48	-3.82	-1.55	1.66	3.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(38.554,'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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 160.8 to 161.3 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(35.17,'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 in family Disproportionation. 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 160.8 to 161.3 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 in family Disproportionation.
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=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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(=C1)C=C2(60) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-58.83	-42.48	-32.69	-26.16	-18.02	-13.15	-6.68	-3.47
k(T):	-56.32	-40.60	-31.18	-24.91	-17.08	-12.40	-6.18	-3.09

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(90.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(86.692,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 358.9 to 362.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 372.6 to 377.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 358.9 to 362.7 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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + [CH]1C2=CC=CC1C=C2(48) <=> C1=CC2=CC(C=1)C=C2(64) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-10.56	-6.40	-3.83	-2.06	0.24	1.70	3.82	5.01
k(T):	-8.04	-4.52	-2.32	-0.81	1.18	2.46	4.32	5.39

kinetics: Arrhenius(A=(17.1699,'cm^3/(mol*s)'), n=3.635, Ea=(20.31,'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 in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 79.4 to 85.0 kJ/mol to match endothermicity of reaction.""")
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 in family Disproportionation. 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 79.4 to 85.0 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 in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 65.8 to 70.5 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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
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):	3.01	3.89	4.50	4.96	5.63	6.11	6.92	7.46
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=(2.336,'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 in family Disproportionation. 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 in family Disproportionation. 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 in family Disproportionation.
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 in family Disproportionation.
Multiplied by reaction path degeneracy 9.0
Ea raised from 133.4 to 139.0 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=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation
tested:
rxn: C1=CC2C=C[C]1C=C2(49) + C1=CC2C=C[C]1C=C2(49) <=> C1=CC2=CC=C1C=C2(81) + C1=CC2C=CC1=CC2(83) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	-66.15	-47.97	-37.08	-29.82	-20.77	-15.35	-8.15	-4.56
k(T):	-63.63	-46.08	-35.57	-28.56	-19.82	-14.59	-7.64	-4.19

kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(100.182,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.""")
kinetics: Arrhenius(A=(1.57744e+14,'cm^3/(mol*s)'), n=-0.55, Ea=(96.732,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation. Multiplied by reaction path degeneracy 3.0 Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.""")
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 417.9 to 419.2 kJ/mol to match endothermicity of reaction.
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_Ext-1R!H-R_4CHNS->C_Ext-4C-R_N-Sp-7R!H#4C_7R!H->C_Ext-4C-R in family Disproportionation.
Multiplied by reaction path degeneracy 3.0
Ea raised from 404.3 to 404.7 kJ/mol to match endothermicity of reaction.

Details

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): 00:00:01:59
Current: Execution time (DD:HH:MM:SS): 00:00:01:57
Reference: Memory used: 892.54 MB
Current: Memory used: 893.19 MB

liquid_oxidation Passed Core Comparison ✅

Original model has 37 species.
Test model has 37 species. ✅
Original model has 239 reactions.
Test model has 239 reactions. ✅

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 214 species. ✅
Original model has 1588 reactions.
Test model has 1588 reactions. ✅
The original model has 2 reactions that the tested model does not have. ❌
rxn: CC(C[CH]COO)OO(118) <=> CC(CC[CH]OO)OO(133) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(118) <=> C[C](CCCOO)OO(132) origin: intra_H_migration
The tested model has 2 reactions that the original model does not have. ❌
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(CCC=O)OO(116) origin: intra_H_migration
rxn: CC(C[CH]COO)OO(115) <=> [OH](22) + CC(=O)CCCOO(112) origin: intra_H_migration

Non-identical kinetics! ❌
original:
rxn: CCC(CC)O[O](37) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](35) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06
k(T):	8.02	7.64	7.35	7.11	6.75	6.48	5.99	5.64

kinetics: Arrhenius(A=(3.2e+12,'cm^3/(mol*s)'), n=0, Ea=(4.064,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.""")
kinetics: Arrhenius(A=(3.18266e+20,'cm^3/(mol*s)'), n=-2.694, Ea=(-0.265,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.""")
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing_Ext-5R-R in family Peroxyl_Disproportionation.
kinetics: Estimated from node Root_Ext-5R-R_7R!H->C_N-7C-inRing in family Peroxyl_Disproportionation.

Details

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): 00:00:01:03
Current: Execution time (DD:HH:MM:SS): 00:00:01:03
Reference: Memory used: 896.08 MB
Current: Memory used: 897.87 MB

nitrogen Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

nitrogen Failed Edge Comparison ❌

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 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)
141.64	58.66	12.26	12.27	12.09	11.96	12.26	12.72	12.15
116.46	53.90	11.62	12.71	13.49	13.96	14.14	13.85	13.58

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

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation
tested:
rxn: H(3) + [O]C=N(105) <=> H2(6) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: H2CN(56) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation
tested:
rxn: HCNH(58) + [O]C=N(105) <=> HNCO(64) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=N(105) <=> HNCO(64) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(116) <=> H2(6) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation
tested:
rxn: NH(T)(45) + [O]C=O(116) <=> NH2(41) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + H2CN(56) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation
tested:
rxn: [O]C=O(116) + HCNH(58) <=> CO2(12) + H2CNH(61) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation
tested:
rxn: NH2(41) + [O]C=O(116) <=> NH3(40) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation
tested:
rxn: N(37) + [O]C=O(116) <=> NH(T)(45) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation
tested:
rxn: NO(38) + [O]C=O(116) <=> HNO(48) + CO2(12) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation
tested:
rxn: NCO(66) + [O]C=O(116) <=> CO2(12) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

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):	-66.25	-46.19	-34.19	-26.21	-16.28	-10.36	-2.54	1.31
k(T):	-49.54	-33.65	-24.16	-17.85	-10.01	-5.35	0.80	3.82

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 in family Intra_R_Add_Endocyclic.""")
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 in family Intra_R_Add_Endocyclic.""")
Identical kinetics comments:
kinetics: Estimated from node Backbone0_N-2R!H-inRing_N-1R!H-inRing_Sp-2R!H-1R!H in family Intra_R_Add_Endocyclic.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=N(105) <=> HCN(57) + HNCO(64) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation
tested:
rxn: CN(67) + [O]C=O(116) <=> CO2(12) + HCN(57) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Details

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): 00:00:01:45
Current: Execution time (DD:HH:MM:SS): 00:00:01:45
Reference: Memory used: 772.96 MB
Current: Memory used: 771.40 MB

oxidation Failed Core Comparison ❌

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

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

oxidation Failed Edge Comparison ❌

Original model has 230 species.
Test model has 230 species. ✅
Original model has 1526 reactions.
Test model has 1524 reactions. ❌
The original model has 2 reactions that the tested model does not have. ❌
rxn: H(3) + O=CO(205) <=> H2(6) + [O]C=O(56) origin: H_Abstraction
rxn: [O]C=O(56) + C2H6(36) <=> O=CO(205) + C2H5(29) origin: H_Abstraction

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]C(37) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCO(14) + CH2CHO(34) <=> CH2O(18) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2(17) + CH2CHO(34) <=> CH3(19) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation
tested:
rxn: HCCO(32) + CH2CHO(34) <=> CH2CO(25) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation
tested:
rxn: C2H3(26) + CH2CHO(34) <=> CH2CO(25) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH3(19) + CH2CHO(34) <=> CH4(28) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation
tested:
rxn: CH2OH(30) + CH2CHO(34) <=> CH3OH(31) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH2CHO(34) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CH3CO(33) <=> CH2CO(25) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C2H5(29) <=> CH2CO(25) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation
tested:
rxn: C2H(20) + CH2CHO(34) <=> C2H2(21) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CC(38) <=> CH2CO(25) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]CCOO(150) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]C(37) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CC(38) <=> CO2(13) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation
tested:
rxn: HCO(14) + [O]C=O(56) <=> CO2(13) + CH2O(18) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2(17) <=> CO2(13) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]C=O(56) + HCCO(32) <=> CO2(13) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H3(26) <=> CO2(13) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3(19) <=> CO2(13) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2OH(30) <=> CO2(13) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH2CHO(34) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CH3CO(33) <=> CO2(13) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H5(29) <=> CO2(13) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation
tested:
rxn: H(3) + [O]C=O(56) <=> H2(6) + CO2(13) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C2H(20) <=> CO2(13) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]CCOO(150) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation
tested:
rxn: H(3) + CC[O](76) <=> H2(6) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH2(17) + CC[O](76) <=> CH3(19) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation
tested:
rxn: CH3(19) + CC[O](76) <=> CH4(28) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.48	5.55	5.61	5.65	5.73	5.78	5.88	5.95
k(T):	11.21	9.85	9.05	8.52	7.87	7.50	7.03	6.81

kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(1.19169e+10,'cm^3/(mol*s)'), n=0.568, Ea=(-7.866,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O_N-Sp-5R!H=1R!H in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[C](C)OO(66) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C(C)OO(58) <=> CO2(13) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OO(71) <=> CO2(13) + COO(63) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[C](C)OO(66) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C(C)OO(58) <=> CH2CO(25) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + CH2CHO(34) <=> COO(63) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]C=C(112) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C=[C]C(113) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH]=CC(114) <=> CO2(13) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]C=C(112) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C=[C]C(113) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH]=CC(114) <=> CH2CO(25) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]COO(120) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]C=O(56) + CC[CH]OO(159) <=> CO2(13) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]COO(120) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation
tested:
rxn: CH2CHO(34) + CC[CH]OO(159) <=> CH2CO(25) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation
tested:
rxn: H(3) + [O]COO(52) <=> H2(6) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation
tested:
rxn: [O]C=O(56) + O=[C]OO(191) <=> CO2(13) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation
tested:
rxn: HCO(14) + [O]COO(52) <=> CH2O(18) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation
tested:
rxn: CH2(17) + [O]COO(52) <=> O=COO(177) + CH3(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H(20) <=> O=COO(177) + C2H2(21) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: [O]COO(52) + HCCO(32) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + CH2CHO(34) <=> O=COO(177) + CH2CO(25) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H3(26) <=> O=COO(177) + C2H4(27) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation
tested:
rxn: CH3(19) + [O]COO(52) <=> O=COO(177) + CH4(28) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation
tested:
rxn: CH2OH(30) + [O]COO(52) <=> O=COO(177) + CH3OH(31) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH2CHO(34) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation
tested:
rxn: [O]COO(52) + CH3CO(33) <=> O=COO(177) + CH3CHO(35) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation
tested:
rxn: [O]COO(52) + C2H5(29) <=> O=COO(177) + C2H6(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]C(37) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CC(38) <=> O=COO(177) + propane(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[C](C)OO(66) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C(C)OO(58) <=> O=COO(177) + CC(C)OO(54) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation
tested:
rxn: [CH2]OO(71) + [O]COO(52) <=> O=COO(177) + COO(63) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]C=C(112) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.90	5.96	6.00	6.04	6.10	6.14	6.23	6.29
k(T):	8.73	8.08	7.70	7.46	7.16	6.99	6.79	6.71

kinetics: Arrhenius(A=(5.42568e+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 in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
kinetics: Arrhenius(A=(5.42568e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 4.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 4.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + C=[C]C(113) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH]=CC(114) <=> O=COO(177) + C=CC(41) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]COO(120) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + CC[CH]OO(159) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]CCOO(150) <=> O=COO(177) + CCCOO(145) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation
tested:
rxn: O=[C]OO(191) + [O]COO(52) <=> O=COO(177) + O=COO(177) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]OOC(130) <=> CO2(13) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]OOC(130) <=> CH2CO(25) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]OOC(130) <=> O=COO(177) + COOC(93) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + C[CH]OO(65) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]C=O(56) + [CH2]COO(53) <=> CO2(13) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + C[CH]OO(65) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation
tested:
rxn: CH2CHO(34) + [CH2]COO(53) <=> CH2CO(25) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.30	5.36	5.40	5.44	5.50	5.54	5.63	5.68
k(T):	8.13	7.48	7.10	6.85	6.56	6.39	6.19	6.11

kinetics: Arrhenius(A=(1.35642e+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 in family Disproportionation.""")
kinetics: Arrhenius(A=(1.35642e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + C[CH]OO(65) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Non-identical kinetics! ❌
original:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation
tested:
rxn: [O]COO(52) + [CH2]COO(53) <=> O=COO(177) + CCOO(169) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.60	5.66	5.70	5.74	5.80	5.84	5.93	5.98
k(T):	8.43	7.78	7.40	7.15	6.86	6.69	6.49	6.41

kinetics: Arrhenius(A=(2.71284e+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 in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
kinetics: Arrhenius(A=(2.71284e+10,'cm^3/(mol*s)'), n=0.47, Ea=(-3.887,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation. Multiplied by reaction path degeneracy 2.0""")
Identical kinetics comments:
kinetics: Estimated from node Root_Ext-1R!H-R_N-4R->O in family Disproportionation.
Multiplied by reaction path degeneracy 2.0

Details

Observables Test Case: Oxidation Comparison

The following observables did not match:

❌ Observable species [OH] varied by more than 0.500 on average between old model OH(5) and new model OH(5) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 100 s
T0: 725 K
P0: 10 bar
Initial Mole Fractions: {'CCC': 0.05405405405405405, '[O][O]': 0.1891891891891892, 'N#N': 0.7567567567567568}

oxidation Failed Observable Testing ❌

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

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: 892.20 MB
Current: Memory used: 891.83 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

Non-identical kinetics! ❌
original:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation
tested:
rxn: SH(21) + HOSO(17) <=> SO2(15) + H2S(1) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation
tested:
rxn: SO(14) + HOSO(17) <=> SO2(15) + HSO(19) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation
tested:
rxn: SH(21) + OS=[SH](78) <=> H2S(1) + SS=O(60) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Non-identical kinetics! ❌
original:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation
tested:
rxn: HSS(35) + HOSO(17) <=> SO2(15) + HSSH(36) origin: Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	5.06	5.32	5.52	5.68	5.94	6.14	6.51	6.76
k(T):	6.64	6.51	6.47	6.47	6.54	6.62	6.82	7.00

kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(0,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
kinetics: Arrhenius(A=(847891,'cm^3/(mol*s)'), n=2.071, Ea=(-2.177,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.""")
Identical kinetics comments:
kinetics: Estimated from node Root_N-4R->H_4CNOS-u1_1R!H->O_N-2R!H->C in family Disproportionation.

Details

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): 00:00:00:25
Current: Execution time (DD:HH:MM:SS): 00:00:00:25
Reference: Memory used: 949.07 MB
Current: Memory used: 949.57 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): 00:00:02:18
Current: Execution time (DD:HH:MM:SS): 00:00:02:55
Reference: Memory used: 2337.26 MB
Current: Memory used: 2381.26 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. ✅

Details

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): 00:00:30:23
Current: Execution time (DD:HH:MM:SS): 00:00:11:13
Reference: Memory used: 2633.13 MB
Current: Memory used: 2859.27 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 181 reactions.
Test model has 142 reactions. ❌
The original model has 5 species that the tested model does not have. ❌
spc: CH3
spc: CCCC(C)O(47)
spc: CC=O(87)
spc: CCCC=O(88)
spc: [CH2]CCC(C)O(93)
The tested model has 5 species that the original model does not have. ❌
spc: CCH2
spc: CC[CH]CCOO(74)
spc: [CH2]CCCCOO(76)
spc: CC1CC(C)O1(87)
spc: C=CCC(C)OO(89)
The original model has 56 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
The tested model has 17 reactions that the original model does not have. ❌
rxn: C[CH]CC(C)OO(37) <=> [OH](26) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
rxn: oxygen(1) + C[CH]CC(C)OO(37) <=> [O]O(13) + C=CCC(C)OO(89) origin: Disproportionation
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(76) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(76) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(76) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(74) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(74) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(74) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 107 species.
Test model has 90 species. ❌
Original model has 545 reactions.
Test model has 342 reactions. ❌
The original model has 17 species that the tested model does not have. ❌
spc: CCCCO
spc: CCC(C)O
spc: CC=O(87)
spc: CCCC=O(88)
spc: CCCCO(89)
spc: CC[CH]C(C)O(90)
spc: [CH2]C(O)CCC(91)
spc: C[CH]CC(C)O(92)
spc: [CH2]CCC(C)O(93)
spc: CCCCCOOOO(101)
spc: CCCC(C)OOO(102)
spc: CCCCCO(103)
spc: CCC[CH]CO(104)
spc: CCCCCOOO
spc: OOO(106)
spc: CCC(CC)OOO(107)
spc: CCCCCOOO(108)
The original model has 203 reactions that the tested model does not have. ❌
rxn: oxygen(1) + O(42) <=> [OH](24) + [O]O(13) origin: H_Abstraction
rxn: [OH](24) + OO(23) <=> [O]O(13) + O(42) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + [CH2]CCCC(12) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(17) origin: Disproportionation
rxn: CC=O(87) + [CH2]CC(5) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> [CH2]CCC(C)O(93) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(88) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](44) <=> oxygen(1) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> C=CCCC(17) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCCC(C)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCC(C)O(47) origin: 1,3_Insertion_ROR
rxn: [OH](24) + CCCC(C)O(47) <=> O(42) + CCCC(C)[O](44) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(47) <=> OO(23) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](22) <=> CC=CCC(16) + CCC(CC)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](21) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> CC=CCC(16) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCCCO[O](61) <=> CC=CCC(16) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CC=CCC(16) + CCCC(C)O(47) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CCC(16) + CCCC(C)OO(26) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + pentane(2) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CC=CC(C)OO(97) + CCCC(C)O(47) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + [CH2]CC(CC)OO(32) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(32) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + [OH](24) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC[O](79) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + C[CH]CCCOO(75) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(75) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(41) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: [CH2](3) + CCCC[O](85) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [CH2](3) + CCC(C)[O](86) <=> CCCC(C)[O](44) origin: 1,2_Insertion_carbene
rxn: [H](8) + CCCC(C)=O(34) <=> CCCC(C)[O](44) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](44) <=> CCC[C](C)O(89) origin: intra_H_migration
rxn: CC[CH]C(C)O(90) <=> CCCC(C)[O](44) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> [CH2]C(O)CCC(91) origin: intra_H_migration
rxn: CCCC(C)[O](44) <=> C[CH]CC(C)O(92) origin: intra_H_migration
rxn: oxygen(1) + CCCC(C)[O](44) <=> [O]O(13) + CCCC(C)=O(34) origin: Disproportionation
rxn: oxygen(1) + CCCC(C)[O](44) <=> CCCC(C)OO[O](49) origin: R_Recombination
rxn: [O]O(13) + CCCCCO[O](61) <=> oxygen(1) + O(42) + CCCCC=O(72) origin: Peroxyl_Termination
rxn: [O]O(13) + CCCCCO[O](61) <=> CCCCCOOOO(101) origin: R_Recombination
rxn: [O]O(13) + CCCC(C)[O](44) <=> OO(23) + CCCC(C)=O(34) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](44) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + pentane(2) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=CCCC(17) + CCC(CC)O[O](22) <=> [CH2]C=CCC(66) + CCC(CC)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(27) <=> C=CCCC(17) + CCC(CC)O[O](22) origin: H_Abstraction
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(30) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(46) origin: Peroxyl_Termination
rxn: CCCC(C)[O](44) + CCC(CC)O[O](22) <=> CCCC(C)=O(34) + CCC(CC)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](22) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCC(CC)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)O[O](21) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + CCCC(C)O[O](21) origin: H_Abstraction
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(34) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(47) origin: Peroxyl_Termination
rxn: CCCC(C)[O](44) + CCCC(C)O[O](21) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)OO(26) origin: Disproportionation
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + CC[C](CC)OO(52) origin: H_Abstraction
rxn: [OH](24) + CCC(CC)OO(27) <=> O(42) + C[CH]C(CC)OO(31) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(27) <=> C[CH]C(CC)OO(31) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCC(CC)OO(27) <=> CC[C](CC)OO(52) + CCCC(C)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(31) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCC(CC)OO(27) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCC[CH]COO(73) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CCCC[CH]OO(84) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + pentane(2) origin: Disproportionation
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CCC[C](C)OO(58) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + CC[CH]C(C)OO(35) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + [CH2]C(CCC)OO(36) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)OO(26) <=> O(42) + [CH2]CCC(C)OO(38) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> CC[CH]C(C)OO(35) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> [CH2]C(CCC)OO(36) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(26) <=> [CH2]CCC(C)OO(38) + CCCC(C)O(47) origin: H_Abstraction
rxn: C[CH]CC(C)OO(37) + CCCC(C)OO(26) <=> CCC[C](C)OO(58) + CCCC(C)OO(26) origin: H_Abstraction
rxn: CC[CH]C(C)OO(35) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(36) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(38) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(17) <=> [CH2]C(O)CCC(91) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(17) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCC[CH]COO(73) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CCCC[CH]OO(84) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [OH](24) + CCCC(C)[O](44) <=> O(42) + CCCC(C)=O(34) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(17) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(17) + CCCCCO[O](61) origin: H_Abstraction
rxn: O(42) + C=CCCC(17) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> C=CC[CH]C(64) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]C=CCC(66) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=CCCC(17) + CCCC(C)[O](44) <=> [CH2]CCC=C(67) + CCCC(C)O(47) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(47) <=> C=CCCC(17) + CCCC(C)[O](44) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=CCCC(17) + C[CH]CC(C)OO(37) <=> [CH2]C=CCC(66) + CCCC(C)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(26) <=> C=CCCC(17) + C[CH]CC(C)OO(37) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCO[O](61) <=> CCCC(C)=O(34) + CCCCCOO(78) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CC[CH]CCOO(74) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCC[CH]COO(73) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCC[CH]OO(84) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> [CH2]CCCCOO(76) + CCCC(C)O(47) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(26) <=> C[CH]CC(C)OO(37) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)[O](44) <=> CCCC(C)=O(34) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> C=CCC(C)OO(98) + CCCC(C)O(47) origin: Disproportionation
rxn: CCCC(C)[O](44) + C[CH]CC(C)OO(37) <=> CCCC(C)=O(34) + CCCC(C)OO(26) origin: Disproportionation
rxn: CCCC(C)O[O](21) + CCC(CC)OO[O](48) <=> oxygen(1) + CCCC(C)[O](44) + CCC(CC)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCC(C)OO[O](49) <=> oxygen(1) + CCCC(C)[O](44) + CCCC(C)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](21) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](44) + CCCCCO[O](61) origin: Peroxyl_Disproportionation
rxn: OO(23) + OOO(106) <=> [O]O(13) + [O]O(13) + O(42) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCC(C)OO(26) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCCCCOO(78) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCCCOOO(108) <=> [O]O(13) + O(42) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](22) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCCCOOO(108) <=> O(42) + CCC(CC)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCC(C)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(26) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCCCOOO(108) <=> O(42) + CCCCCO[O](61) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition

Details

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): 00:00:00:34
Current: Execution time (DD:HH:MM:SS): 00:00:00:34
Reference: Memory used: 737.47 MB
Current: Memory used: 737.84 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test RMS_constantVIdealGasReactor_fragment:

Reference: Execution time (DD:HH:MM:SS): 00:00:02:47
Current: Execution time (DD:HH:MM:SS): 00:00:03:24
Reference: Memory used: 2473.45 MB
Current: Memory used: 2440.78 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. ✅

Details

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 ✅

Errors occurred during observable testing ⚠️

WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:32
Reference: Memory used: 899.19 MB
Current: Memory used: 892.10 MB

minimal_surface Passed Core Comparison ✅

Original model has 11 species.
Test model has 11 species. ✅
Original model has 3 reactions.
Test model has 3 reactions. ✅

minimal_surface Passed Edge Comparison ✅

Original model has 38 species.
Test model has 38 species. ✅
Original model has 38 reactions.
Test model has 38 reactions. ✅

Details

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 🤖