Added Arkane xTB ESS adapter

[alongd]

Motivation or Problem

Allowing Arkane to work with gfn2 in xTB as a new ESS adapter

Description of Changes

Added an ESS adapter with all relevant parsers for xTB

Testing

Added tests for parsing xTB

[Copilot]

Pull request overview

Adds an Arkane ESS adapter for parsing xTB (GFN2-xTB) output, wiring it into Arkane’s ESS factory and including representative xTB output files plus unit tests.

Changes:

• Added XTBLog ESS adapter with parsing for energies, ZPE, frequencies, and conformer-related data.
• Updated ESS factory + Arkane ESS package exports to recognize xTB logs.
• Added xTB sample outputs and a new test module covering the adapter behavior.

Reviewed changes

Copilot reviewed 6 out of 6 changed files in this pull request and generated 7 comments.

Show a summary per file

File	Description
arkane/ess/xtb.py	New xTB ESS adapter implementation and registration.
arkane/ess/factory.py	Detect xTB logs in ess_factory() and update identification error message.
arkane/ess/__init__.py	Export/import XTBLog so it’s available as an ESS adapter.
test/arkane/ess/xtbTest.py	New tests for xTB adapter parsing and factory detection.
arkane/data/xTB/output.out	Test fixture: xTB optimization output (includes final V2000 structure).
arkane/data/xTB/freq.out	Test fixture: xTB Hessian/frequency output.

[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): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:53
Reference: Memory used: 810.17 MB
Current: Memory used: 810.35 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=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)
144.84	79.03	29.08	35.37	40.95	45.86	53.89	59.79	67.35
125.44	71.45	27.43	34.15	40.42	46.18	56.01	63.43	71.86

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)
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)

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)
98.15	66.21	25.82	33.30	40.19	46.24	55.47	61.34	70.49
100.48	61.70	25.50	33.41	40.70	47.02	56.22	61.78	71.32

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)
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)

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: [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):	-37.76	-25.37	-17.92	-12.96	-6.74	-3.01	1.98	4.49
k(T):	-27.05	-17.33	-11.49	-7.60	-2.72	0.21	4.13	6.10

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.""")
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.""")
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):	-14.18	-7.68	-3.77	-1.16	2.10	4.07	6.70	8.03
k(T):	-15.17	-8.42	-4.36	-1.66	1.73	3.77	6.50	7.88

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.""")
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.""")
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):	-8.00	-2.50	0.81	3.02	5.79	7.46	9.70	10.83
k(T):	-8.89	-3.16	0.28	2.58	5.46	7.19	9.52	10.69

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""")
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""")
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 75.2 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 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

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

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

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS 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): 00:00:01:57
Current: Execution time (DD:HH:MM:SS): 00:00:01:55
Reference: Memory used: 892.92 MB
Current: Memory used: 894.08 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 1591 reactions.
Test model has 1588 reactions. ❌
The original model has 3 reactions that the tested model does not have. ❌
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

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](37) <=> 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): 00:00:01:04
Current: Execution time (DD:HH:MM:SS): 00:00:00:59
Reference: Memory used: 896.90 MB
Current: Memory used: 897.14 MB

nitrogen Failed Core Comparison ❌

Original model has 41 species.
Test model has 41 species. ✅
Original model has 359 reactions.
Test model has 360 reactions. ❌
The tested model has 1 reactions that the original 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 981 reactions.
Test model has 983 reactions. ❌
The tested model has 2 reactions that the original 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): 00:00:01:47
Current: Execution time (DD:HH:MM:SS): 00:00:01:42
Reference: Memory used: 771.59 MB
Current: Memory used: 771.33 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): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:39
Reference: Memory used: 893.08 MB
Current: Memory used: 893.43 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

The following observables did not match:

❌ Observable species O=S=O varied by more than 0.100 on average between old model SO2(15) and new model SO2(15) in condition 1.

⚠️ The following reaction conditions had some discrepancies:
Condition 1:
Reactor Type: IdealGasReactor
Reaction Time: 0.01 s
T0: 900 K
P0: 30 bar
Initial Mole Fractions: {'S': 0.000756, '[O][O]': 0.00129, 'N#N': 0.997954}

sulfur Failed Observable Testing ❌

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:23
Reference: Memory used: 948.34 MB
Current: Memory used: 948.95 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): 00:00:02:56
Current: Execution time (DD:HH:MM:SS): 00:00:02:02
Reference: Memory used: 2368.87 MB
Current: Memory used: 2387.26 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): 00:00:15:21
Current: Execution time (DD:HH:MM:SS): 00:00:16:12
Reference: Memory used: 2919.60 MB
Current: Memory used: 3066.33 MB

RMS_CSTR_liquid_oxidation Passed Core Comparison ✅

Original model has 35 species.
Test model has 35 species. ✅
Original model has 132 reactions.
Test model has 132 reactions. ✅

RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅

Original model has 77 species.
Test model has 77 species. ✅
Original model has 260 reactions.
Test model has 260 reactions. ✅

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): 00:00:00:32
Reference: Memory used: 735.94 MB
Current: Memory used: 737.46 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): 00:00:03:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:28
Reference: Memory used: 2561.64 MB
Current: Memory used: 2519.28 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): 00:00:00:30
Reference: Memory used: 886.64 MB
Current: Memory used: 892.99 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 ✅

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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): 00:00:00:57
Current: Execution time (DD:HH:MM:SS): 00:00:00:54
Reference: Memory used: 810.30 MB
Current: Memory used: 810.19 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)

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): 00:00:02:02
Current: Execution time (DD:HH:MM:SS): 00:00:01:56
Reference: Memory used: 892.69 MB
Current: Memory used: 892.10 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 1591 reactions.
Test model has 1588 reactions. ❌
The original model has 5 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
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(105) + 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
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

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): 00:00:01:05
Current: Execution time (DD:HH:MM:SS): 00:00:01:02
Reference: Memory used: 889.19 MB
Current: Memory used: 890.88 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. ❌

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: 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): 00:00:01:48
Current: Execution time (DD:HH:MM:SS): 00:00:01:44
Reference: Memory used: 772.36 MB
Current: Memory used: 771.87 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): 00:00:00:42
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 891.54 MB
Current: Memory used: 891.31 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): 00:00:00:26
Current: Execution time (DD:HH:MM:SS): 00:00:00:24
Reference: Memory used: 945.23 MB
Current: Memory used: 941.61 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): 00:00:03:03
Current: Execution time (DD:HH:MM:SS): 00:00:02:52
Reference: Memory used: 2426.72 MB
Current: Memory used: 2410.98 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): 00:00:30:34
Current: Execution time (DD:HH:MM:SS): 00:00:17:18
Reference: Memory used: 2707.26 MB
Current: Memory used: 2700.79 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 140 reactions.
Test model has 189 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: CC[CH]CCOO(74)
spc: [CH2]CCCCOO(76)
spc: CC1CC(C)O1(87)
The original model has 10 reactions that the tested model does not have. ❌
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: CCCC(C)[O](44) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(37) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> CCC(CC)O[O](21) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCC(CC)OO(25) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(47) origin: H_Abstraction
rxn: CCCC(C)[O](44) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(47) origin: H_Abstraction
The tested model has 59 reactions that the original model does not have. ❌
rxn: CCC(CC)O[O](21) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
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) + [CH2]CCCC(12) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)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) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)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) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(26) 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](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + 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: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + 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(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
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) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(76) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(76) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: C[CH]CC(C)OO(34) <=> [OH](24) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation
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) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(74) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(74) <=> C=CCCC(18) + CCCCCOO(78) origin: Disproportionation
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [OH](24) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(74) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 101 species.
Test model has 107 species. ❌
Original model has 382 reactions.
Test model has 545 reactions. ❌
The original model has 2 species that the tested model does not have. ❌
spc: CCC(CC)OOOO
spc: CCCCCOOOO
The tested model has 8 species that the original 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 2 reactions that the tested model does not have. ❌
rxn: oxygen(1) + CCC(CC)O[O](21) <=> CCC(CC)OOO[O](39) origin: R_Recombination
rxn: oxygen(1) + CCCCCO[O](61) <=> CCCCCOOO[O](77) origin: R_Recombination
The tested model has 165 reactions that the original model does not have. ❌
rxn: CCC(CC)O[O](21) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
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) + [CH2]CCCC(12) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: [OH](24) + C[CH]CCC(11) <=> O(42) + C=CCCC(18) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)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) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)O[O](22) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: C[CH]CCC(11) + CCC(CC)O[O](21) <=> CC=CCC(16) + CCC(CC)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) + C[CH]CC(C)OO(34) <=> CC=CCC(16) + CCCC(C)OO(27) origin: Disproportionation
rxn: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + pentane(2) origin: Disproportionation
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCC(CC)OO(26) origin: Disproportionation
rxn: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCCCOO(78) origin: Disproportionation
rxn: [CH2]CC(CC)OO(38) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CC(CC)OO(38) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(26) 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](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)[O](41) + 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: CC[CH]CC(7) + CCCCCOO(78) <=> C[CH]CCCOO(75) + pentane(2) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CCCOO(75) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + 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(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(76) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CC[CH]CCOO(74) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(74) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(74) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[C](CC)OO(53) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCCCOO(78) <=> CCCCCO[O](61) + CCC(CC)OO(26) origin: H_Abstraction
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](41) <=> OO(23) + CCCC(C)=O(31) origin: Disproportionation
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> CCCC(C)OOO(102) origin: R_Recombination
rxn: C=CCCC(18) + CC[CH]CC(7) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(18) + CC[CH]CC(7) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + CC[CH]CC(7) 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: CC[CH]CC(7) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C=CC[CH]C(64) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CCC(11) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + C[CH]CCC(11) 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: C[CH]CCC(11) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)O[O](22) <=> [CH2]C=CCC(66) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(27) <=> C=CCCC(18) + CCCC(C)O[O](22) origin: H_Abstraction
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCC(C)=O(31) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCC(C)O(46) origin: Peroxyl_Termination
rxn: CCCC(C)O[O](22) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)O[O](22) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: C=CC[CH]C(64) + CCC(CC)OO(26) <=> C=CCCC(18) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: C=CCCC(18) + CCC(CC)O[O](21) <=> [CH2]C=CCC(66) + CCC(CC)OO(26) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCC(CC)OO(26) <=> C=CCCC(18) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCC(CC)OO(26) <=> C=CCCC(18) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCC(CC)OO(26) <=> C=CCCC(18) + CCC(CC)O[O](21) origin: H_Abstraction
rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCC(=O)CC(36) + CCCCCO(103) origin: Peroxyl_Termination
rxn: CCC(CC)O[O](21) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCC(O)CC(47) origin: Peroxyl_Termination
rxn: CCC[CH]COO(73) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCC(CC)OO(26) <=> CCC(CC)O[O](21) + CCCCCOO(78) origin: H_Abstraction
rxn: CCC(CC)O[O](21) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCC(CC)OO(26) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)O[O](21) <=> CCCC(C)=O(31) + CCC(CC)OO(26) origin: Disproportionation
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> C=CC[CH]C(64) + pentane(2) origin: H_Abstraction
rxn: C=CCCC(18) + [CH2]CCCC(12) <=> [CH2]C=CCC(66) + pentane(2) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: C=[C]CCC(68) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) origin: H_Abstraction
rxn: [CH]=CCCC(69) + pentane(2) <=> C=CCCC(18) + [CH2]CCCC(12) 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]CCCC(12) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + pentane(2) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CC(C)OO(34) + CCC(CC)OO(26) <=> CC[C](CC)OO(53) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C[CH]C(CC)OO(37) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCC(CC)OO(26) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) + CCCC(C)OO(27) <=> CCC[C](C)OO(58) + CCCC(C)OO(27) origin: H_Abstraction
rxn: CC[CH]C(C)OO(32) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]C(CCC)OO(33) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC(C)OO(35) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)OO(27) origin: H_Abstraction
rxn: C=CC[CH]C(64) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=CCCC(18) + CCCCCO[O](61) <=> [CH2]C=CCC(66) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCCCOO(78) <=> C=CCCC(18) + CCCCCO[O](61) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(18) <=> O(42) + C=CC[CH]C(64) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(18) <=> O(42) + [CH2]C=CCC(66) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(18) <=> O(42) + [CH2]CCC=C(67) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(18) <=> O(42) + C=[C]CCC(68) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(18) <=> O(42) + [CH]=CCCC(69) origin: H_Abstraction
rxn: [OH](24) + C=CCCC(18) <=> [CH2]C(O)CCC(97) origin: R_Addition_MultipleBond
rxn: [OH](24) + C=CCCC(18) <=> CCC[CH]CO(104) origin: R_Addition_MultipleBond
rxn: O(42) + C=CCCC(18) <=> CCCCCO(103) origin: 1,3_Insertion_ROR
rxn: O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: C=CC[CH]C(64) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(18) + C[CH]CC(C)OO(34) <=> [CH2]C=CCC(66) + CCCC(C)OO(27) origin: H_Abstraction
rxn: [CH2]CCC=C(67) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)OO(27) <=> C=CCCC(18) + C[CH]CC(C)OO(34) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> C=CC[CH]C(64) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]C=CCC(66) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=CCCC(18) + CCCC(C)[O](41) <=> [CH2]CCC=C(67) + CCCC(C)O(46) origin: H_Abstraction
rxn: C=[C]CCC(68) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: [CH]=CCCC(69) + CCCC(C)O(46) <=> C=CCCC(18) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCCCO[O](61) + CCCCCO[O](61) <=> oxygen(1) + CCCCC=O(72) + CCCCCO(103) origin: Peroxyl_Termination
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: CCCCCO[O](61) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCCCOO(78) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCCCO[O](61) <=> CCCC(C)=O(31) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](24) + CCCC(C)[O](41) <=> O(42) + CCCC(C)=O(31) origin: Disproportionation
rxn: [OH](24) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCC[CH]COO(73) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CCCC[CH]OO(84) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CCCC(C)=O(31) + CCCC(C)OO(27) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> C=CCC(C)OO(89) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)[O](41) <=> CCCC(C)=O(31) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)O[O](22) + CCCC(C)OO[O](48) <=> oxygen(1) + CCCC(C)[O](41) + CCCC(C)O[O](22) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCC(CC)OO[O](49) <=> oxygen(1) + CCCC(C)[O](41) + CCC(CC)O[O](21) origin: Peroxyl_Disproportionation
rxn: CCCC(C)O[O](22) + CCCCCOO[O](105) <=> oxygen(1) + CCCC(C)[O](41) + 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) + CCCC(C)OO(27) <=> [O]O(13) + O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCCC(C)OOO(102) <=> [O]O(13) + O(42) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OOO(106) + CCC(CC)OO(26) <=> [O]O(13) + O(42) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OOO(107) <=> [O]O(13) + O(42) + CCC(CC)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: CCCC(C)OO(27) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](22) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(26) + CCCC(C)OOO(102) <=> O(42) + CCC(CC)O[O](21) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCCC(C)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCCC(C)OOO(102) <=> O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCC(C)OO(27) + CCCCCOOO(108) <=> O(42) + CCCC(C)O[O](22) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(26) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCC(CC)O[O](21) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCOO(78) + CCC(CC)OOO(107) <=> O(42) + CCC(CC)O[O](21) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(26) + CCCCCOOO(108) <=> O(42) + CCC(CC)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: 736.97 MB
Current: Memory used: 736.89 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): 00:00:03:23
Current: Execution time (DD:HH:MM:SS): 00:00:03:19
Reference: Memory used: 2476.61 MB
Current: Memory used: 2480.76 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: 898.29 MB
Current: Memory used: 897.57 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 🤖

[alongd]

@JacksonBurns, one of the Conda Builds fails, I think it's not related to this branch specifically. Could you please take a look?

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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): 00:00:00:55
Current: Execution time (DD:HH:MM:SS): 00:00:00:55
Reference: Memory used: 810.30 MB
Current: Memory used: 809.68 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(s2_4_5_diene_1_5) + polycyclic(s3_4_5_ene_3) + 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)
174.31	74.05	26.66	34.03	40.90	47.10	57.16	64.03	72.57
172.50	80.61	27.59	35.91	43.44	49.89	59.09	64.21	71.65

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)
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)

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: [CH]1C2C=CC3=CC2C13
tested: [CH]1C2C=CC3=CC2C13

Hf(300K)	S(300K)	Cp(300K)	Cp(400K)	Cp(500K)	Cp(600K)	Cp(800K)	Cp(1000K)	Cp(1500K)
144.26	70.81	25.26	32.45	39.06	44.87	53.78	59.67	69.60
200.28	76.10	25.91	33.35	40.28	46.48	56.24	62.60	71.29

thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_ene_1) + Estimated bicyclic component: polycyclic(s2_4_6_ane) - ring(Cyclohexane) - ring(Cyclobutane) + ring(Cyclohexene) + ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclobutene) - ring(Cyclohexene) + radical(cyclobutane)
thermo: Thermo group additivity estimation: group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-(Cds-Cds)CsCsH) + group(Cs-CsCsHH) + group(Cds- Cds(Cds-Cds)Cs) + group(Cds-CdsCsH) + group(Cds-CdsCsH) + group(Cds-Cds(Cds-Cds)H) + polycyclic(s2_4_4_ene_1) + polycyclic(s3_4_6_diene_1_5) + polycyclic(s3_4_6_ene_1) - ring(Cyclobutene) - ring(Cyclobutane) - ring(Cyclohexene) + radical(cyclobutane)

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: [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):	-50.88	-34.04	-23.95	-17.24	-8.88	-3.88	2.75	6.03
k(T):	-49.69	-33.15	-23.24	-16.65	-8.43	-3.52	2.99	6.21

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.""")
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.""")
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]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):	-25.05	-14.47	-8.15	-3.94	1.29	4.42	8.54	10.57
k(T):	-59.93	-40.64	-29.08	-21.38	-11.79	-6.05	1.56	5.34

kinetics: Arrhenius(A=(6.50724e+19,'s^-1'), n=-0.859, Ea=(58.664,'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=(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""")
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 75.2 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 75.2 to 75.9 kJ/mol to match endothermicity of reaction.

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

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

kinetics: Arrhenius(A=(7.23e+12,'cm^3/(mol*s)'), n=0, Ea=(3.841,'kcal/mol'), T0=(1,'K'), comment="""Estimated from node Root_Ext-1R!H-R_N-4R->O_Sp-5R!H=1R!H_Ext-4CHNS-R_N-Sp-6R!H-4CHNS 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): 00:00:01:57
Current: Execution time (DD:HH:MM:SS): 00:00:01:57
Reference: Memory used: 893.33 MB
Current: Memory used: 893.10 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 4 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(33) <=> CCC[C](C)OO(81) origin: intra_H_migration
rxn: C[CH]CCCOO(48) <=> [OH](22) + CCCCC=O(45) origin: intra_H_migration
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
The tested model has 7 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: CCCC[CH]OO(96) <=> C[CH]CCCOO(51) origin: intra_H_migration
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
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC([O])CC(C)OO(110) + CC([O])CCCOO(123) origin: Peroxyl_Disproportionation
rxn: CC(CC(C)OO)O[O](90) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(=O)CC(C)OO(105) + 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](35) + CCCCCO[O](36) <=> oxygen(1) + CCC([O])CC(69) + CCCCC[O](67) origin: Peroxyl_Disproportionation
tested:
rxn: CCC(CC)O[O](36) + CCCCCO[O](35) <=> oxygen(1) + CCC([O])CC(67) + CCCCC[O](69) origin: Peroxyl_Disproportionation

k(1bar)	300K	400K	500K	600K	800K	1000K	1500K	2000K
k(T):	7.83	7.49	7.23	7.02	6.68	6.42	5.95	5.61
k(T):	3.54	4.28	4.73	5.02	5.39	5.62	5.91	6.06

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: 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: 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.

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: 897.41 MB
Current: Memory used: 888.93 MB

nitrogen Passed Core Comparison ✅

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

nitrogen Passed Edge Comparison ✅

Original model has 133 species.
Test model has 133 species. ✅
Original model has 983 reactions.
Test model has 983 reactions. ✅

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): 00:00:01:44
Current: Execution time (DD:HH:MM:SS): 00:00:01:46
Reference: Memory used: 772.13 MB
Current: Memory used: 771.08 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): 00:00:00:41
Current: Execution time (DD:HH:MM:SS): 00:00:00:41
Reference: Memory used: 892.48 MB
Current: Memory used: 892.83 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

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: 945.95 MB
Current: Memory used: 948.86 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): 00:00:02:57
Current: Execution time (DD:HH:MM:SS): 00:00:02:20
Reference: Memory used: 2385.23 MB
Current: Memory used: 2505.94 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): 00:00:31:35
Current: Execution time (DD:HH:MM:SS): 00:00:12:38
Reference: Memory used: 2919.91 MB
Current: Memory used: 2469.00 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 35 species. ✅
Original model has 173 reactions.
Test model has 189 reactions. ❌
The original model has 4 species that the tested model does not have. ❌
spc: CH3
spc: CCCC(C)O(46)
spc: CCCC=O(94)
spc: [CH2]CCC(C)O(99)
The tested model has 4 species that the original model does not have. ❌
spc: CCC([O])CC(44)
spc: CC[CH]CCOO(64)
spc: [CH2]CCCCOO(66)
spc: CC1CC(C)O1(87)
The original model has 20 reactions that the tested model does not have. ❌
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration
rxn: [CH3](10) + CCCC=O(94) <=> CCCC(C)[O](41) origin: R_Addition_MultipleBond
rxn: CCCC(C)[O](41) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)[O](41) <=> oxygen(1) + CCCC(C)O(46) origin: H_Abstraction
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: [CH2]CCCC(12) + CCCC(C)[O](41) <=> C=CCCC(18) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> CCCC(C)O[O](22) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCC(C)OO(27) <=> C[CH]CC(C)OO(34) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> CCC(CC)O[O](20) + CCCC(C)O(46) origin: H_Abstraction
rxn: O(42) + C=CCCC(18) <=> CCCC(C)O(46) origin: 1,3_Insertion_ROR
rxn: [OH](25) + CCCC(C)O(46) <=> O(42) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCC(C)O(46) origin: H_Abstraction
rxn: [O]O(13) + CCCC(C)O(46) <=> OO(23) + CCCC(C)[O](41) origin: H_Abstraction
rxn: CC[CH]CC(7) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: C[CH]CCC(11) + CCCC(C)[O](41) <=> CC=CCC(16) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + C[CH]CC(C)OO(34) <=> CC=CC(C)OO(88) + CCCC(C)O(46) origin: Disproportionation
rxn: CCCC(C)[O](41) + CCC(CC)OO(24) <=> [CH2]CC(CC)OO(38) + CCCC(C)O(46) origin: H_Abstraction
rxn: CCCC(C)[O](41) + CCCCCOO(78) <=> C[CH]CCCOO(65) + CCCC(C)O(46) origin: H_Abstraction
The tested model has 36 reactions that the original model does not have. ❌
rxn: [O]O(13) + CCC(CC)O[O](22) <=> oxygen(1) + [OH](25) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCCC(C)O[O](20) <=> oxygen(1) + CCC([O])CC(44) + CCCC(C)[O](41) origin: Peroxyl_Disproportionation
rxn: CCC(CC)O[O](22) + CCC(CC)O[O](22) <=> oxygen(1) + CCC([O])CC(44) + CCC([O])CC(44) origin: Peroxyl_Disproportionation
rxn: [OH](25) + CCC([O])CC(44) <=> CCC(CC)OO(27) origin: R_Recombination
rxn: CCC(CC)OO(27) + CCC(CC)OO(27) <=> O(42) + CCC([O])CC(44) + CCC(CC)O[O](22) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)OO(27) + CCCC(C)OO(24) <=> O(42) + CCC([O])CC(44) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCC(CC)O[O](22) + CCCCCO[O](61) <=> oxygen(1) + CCC([O])CC(44) + CCCCC[O](79) origin: Peroxyl_Disproportionation
rxn: CCC(CC)OO(27) + CCCCCOO(78) <=> O(42) + CCC([O])CC(44) + CCCCCO[O](61) origin: Bimolec_Hydroperoxide_Decomposition
rxn: OO(23) + CCC(CC)OO(27) <=> [O]O(13) + O(42) + CCC([O])CC(44) origin: Bimolec_Hydroperoxide_Decomposition
rxn: CCCCCO[O](61) <=> [CH2]CCCCOO(66) origin: intra_H_migration
rxn: [O]O(13) + [CH2]CCCCOO(66) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + [CH2]CCCCOO(66) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + pentane(2) <=> [CH2]CCCC(12) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + [CH2]CCCCOO(66) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + [CH2]CCCCOO(66) origin: H_Abstraction
rxn: [CH2]CCCCOO(66) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) <=> CCCCCO[O](61) origin: intra_H_migration
rxn: [O]O(13) + CC[CH]CCOO(64) <=> oxygen(1) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(78) origin: H_Abstraction
rxn: OO(23) + CC[CH]CCOO(64) <=> [O]O(13) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + pentane(2) <=> CC[CH]CC(7) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(78) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCC(CC)OO(27) <=> CCC(CC)O[O](22) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CCCCCOO(78) <=> CC[CH]CCOO(64) + pentane(2) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCCCOO(78) <=> CCCCCO[O](61) + CCCCCOO(78) origin: H_Abstraction
rxn: [CH2]CCCC(12) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: C[CH]CCC(11) + CC[CH]CCOO(64) <=> C=CCCC(17) + CCCCCOO(78) origin: Disproportionation
rxn: [OH](25) + CCCCCOO(78) <=> O(42) + CC[CH]CCOO(64) origin: H_Abstraction
rxn: CC[CH]CCOO(64) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(34) + CCCCCOO(78) origin: H_Abstraction
rxn: C[CH]CC(C)OO(34) <=> [OH](25) + CC1CC(C)O1(87) origin: Cyclic_Ether_Formation

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 108 species.
Test model has 107 species. ❌
Original model has 546 reactions.
Test model has 545 reactions. ❌
The original model has 1 species that the tested model does not have. ❌
spc: CCC(CC)OOOO
The original model has 1 reactions that the tested model does not have. ❌
rxn: oxygen(1) + CCC(CC)O[O](20) <=> CCC(CC)OOO[O](40) 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): 00:00:00:34
Reference: Memory used: 737.40 MB
Current: Memory used: 737.78 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): 00:00:03:24
Current: Execution time (DD:HH:MM:SS): 00:00:02:45
Reference: Memory used: 2657.35 MB
Current: Memory used: 2465.06 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: 891.64 MB
Current: Memory used: 898.39 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 🤖

[JacksonBurns]

@alongd the Python 3.11 conda build seems to be taking so long that it gets cancelled... I recall back when working on the PR to spee dup the CI that 3.9 was faster. I will add that onto this PR and see if it fixes the problem