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Add yaml input file support #2844

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Motivation or Problem

  • YAML files are more readable and less error-prone than Python files
  • Better separation of configuration from code
  • Easier validation and tooling support

Description of Changes

  • Added YAMLInputReader class in yaml_input_reader.py
  • Added auto-detection of file format based on extension
  • Modified input.py to support both formats
  • Added example YAML input files

Testing

  • Ran the butane example input until no errors popped up
  • will run an input that needs to process solvents so I can trouble shoot in same manner

Reviewer Tips

  • send me ANY and ALL issues please!!

vincthnngyn added 3 commits August 20, 2025 17:02
Add YAML input file support for RMG
62083d3 
- Add YAMLInputReader class to parse YAML input files
- Add auto-detection of input file format based on extension
- Support all existing RMG features in YAML format
- Add example YAML input files

This allows users to write RMG input files in YAML format as an
alternative to Python files, providing better structure and validation.
Forgot to commit changes to environment and main
85ada0c
'final' push for YAML Input for now (I still have to figure out how …
c0b478f 
…to process solvents n stuff but ill do that soon
@rwest rwest self-requested a review August 20, 2025 22:21
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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): 00:00:00:50
Current: Execution time (DD:HH:MM:SS): 00:00:00:51
Reference: Memory used: 746.55 MB
Current: Memory used: 750.37 MB

aromatics Failed Core Comparison ❌

Original model has 15 species.
Test model has 16 species. ❌
Original model has 11 reactions.
Test model has 12 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: [CH]=C1C=CC=C1(25)
The tested model has 1 reactions that the original model does not have. ❌
rxn: [CH]=C1C=CC=C1(25) <=> [CH]1C2=CC=CC12(8) origin: Intra_R_Add_Endocyclic

aromatics Failed Edge Comparison ❌

Original model has 106 species.
Test model has 111 species. ❌
Original model has 358 reactions.
Test model has 380 reactions. ❌
The tested model has 5 species that the original model does not have. ❌
spc: [CH]1C2=CC1C=C2(103)
spc: [CH]=CC=CC#C(104)
spc: C=C1C=CC=C1(105)
spc: C=CC=C1C=CC=C1(106)
spc: C=CC=CC=C1C=CC=C1(107)

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 84.16 35.48 45.14 53.78 61.40 73.58 82.20 95.08
83.22 82.78 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(Cyclohexane) - ring(Cyclopentane) + ring(1,3-Cyclohexadiene) + ring(Cyclopentadiene)
The tested model has 22 reactions that the original model does not have. ❌
rxn: [CH]=C1C=CC=C1(25) <=> [CH]1C2=CC1C=C2(103) origin: Intra_R_Add_Endocyclic
rxn: [CH]=CC=CC#C(104) <=> [CH]=C1C=CC=C1(25) origin: Intra_R_Add_Exocyclic
rxn: [c]1ccccc1(3) + C=C1C=CC=C1(105) <=> [CH]=C1C=CC=C1(25) + benzene(1) origin: H_Abstraction
rxn: [C]#C(5) + C=C1C=CC=C1(105) <=> ethyne(2) + [CH]=C1C=CC=C1(25) origin: H_Abstraction
rxn: ethyne(2) + [CH]=C1C=CC=C1(25) <=> [CH]=CC=C1C=CC=C1(59) origin: R_Addition_MultipleBond
rxn: [CH]=C1C=CC=C1(25) + [c]1ccccc1(3) <=> C1#CC=CC=C1(10) + C=C1C=CC=C1(105) origin: Disproportionation
rxn: [H](4) + [CH]=C1C=CC=C1(25) <=> C=C1C=CC=C1(105) origin: R_Recombination
rxn: [CH]=C(7) + [CH]=C1C=CC=C1(25) <=> ethyne(2) + C=C1C=CC=C1(105) origin: Disproportionation
rxn: [CH]=C(7) + [CH]=C1C=CC=C1(25) <=> C=CC=C1C=CC=C1(106) origin: R_Recombination
rxn: [CH]1C2=CC=CC12(8) + [CH]=C1C=CC=C1(25) <=> C1=CC2=CC2=C1(22) + C=C1C=CC=C1(105) origin: Disproportionation
rxn: [CH]1C2=CC=CC12(8) + [CH]=C1C=CC=C1(25) <=> C1=CC2=CC2C=1(26) + C=C1C=CC=C1(105) origin: Disproportionation
rxn: [CH]=CC=C(15) + [CH]=C1C=CC=C1(25) <=> C#CC=C(38) + C=C1C=CC=C1(105) origin: Disproportionation
rxn: [CH]=CC=C(15) + [CH]=C1C=CC=C1(25) <=> C=CC=CC=C1C=CC=C1(107) origin: R_Recombination
rxn: [CH]=C1C=CC=C1(25) + [CH]=Cc1ccccc1(12) <=> C=C1C=CC=C1(105) + C#Cc1ccccc1(51) origin: Disproportionation
rxn: [CH]=C1C=CC=C1(25) + [CH]1C2=CC=CC1C=C2(48) <=> C=C1C=CC=C1(105) + C1=CC2=CC(=C1)C=C2(60) origin: Disproportionation
rxn: [CH]=C1C=CC=C1(25) + [CH]1C2=CC=CC1C=C2(48) <=> C=C1C=CC=C1(105) + C1=CC2=CC(C=1)C=C2(64) origin: Disproportionation
rxn: [CH]=C1C=CC=C1(25) + C1=CC2C=C[C]1C=C2(49) <=> C=C1C=CC=C1(105) + C1=CC2C=CC=1C=C2(79) origin: Disproportionation
rxn: [CH]=C1C=CC=C1(25) + C1=CC2C=C[C]1C=C2(49) <=> C=C1C=CC=C1(105) + C1=CC2=CC=C1C=C2(81) origin: Disproportionation
rxn: C=C1C=CC=C1(105) + C#Cc1[c]cccc1(88) <=> [CH]=C1C=CC=C1(25) + C#Cc1ccccc1(51) origin: H_Abstraction
rxn: C=C1C=CC=C1(105) + C#Cc1c[c]ccc1(89) <=> [CH]=C1C=CC=C1(25) + C#Cc1ccccc1(51) origin: H_Abstraction
rxn: C=C1C=CC=C1(105) + C#Cc1cc[c]cc1(90) <=> [CH]=C1C=CC=C1(25) + C#Cc1ccccc1(51) origin: H_Abstraction
rxn: C=C1C=CC=C1(105) + [C]#Cc1ccccc1(91) <=> [CH]=C1C=CC=C1(25) + C#Cc1ccccc1(51) origin: H_Abstraction

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): 00:00:02:01
Current: Execution time (DD:HH:MM:SS): 00:00:02:11
Reference: Memory used: 846.07 MB
Current: Memory used: 855.62 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species.
Test model has 40 species. ❌
Original model has 241 reactions.
Test model has 263 reactions. ❌
The tested model has 3 species that the original model does not have. ❌
spc: CCH2
spc: CCC=O(189)
spc: C=O(202)
The tested model has 22 reactions that the original model does not have. ❌
rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination
rxn: C[CH]CCC(11) <=> C[CH2](6) + C=CC(18) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + [CH2]CCOO(93) <=> CCCCCOO(39) origin: R_Recombination
rxn: [O]O(13) + CCCO[O](166) <=> oxygen(1) + O(41) + CCC=O(189) origin: Peroxyl_Termination
rxn: oxygen(1) + CCC[O](188) <=> [O]O(13) + CCC=O(189) origin: Disproportionation
rxn: [O]O(13) + CCC[O](188) <=> OO(21) + CCC=O(189) origin: Disproportionation
rxn: CCC[O](188) + CCCC(C)O[O](20) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](188) + CCC(CC)O[O](35) <=> CCC=O(189) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC[O](188) + CCCCCO[O](36) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CCC[O](188) + CC(CC(C)OO)O[O](90) <=> CCC=O(189) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C=O(202) + C[CH2](6) <=> CCC[O](188) origin: R_Addition_MultipleBond
rxn: CCC[O](188) + CC[CH]CC(7) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: CCC[O](188) + C[CH]CCC(11) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: CCC[O](188) + [CH2]CCCC(12) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: CCC[O](188) + C[CH]CC(C)OO(33) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](188) + C[CH]CCCOO(51) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CCC[O](188) + CC(CCCOO)O[O](108) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](188) + CC(C[CH]COO)OO(115) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [OH](22) + CCC[O](188) <=> O(41) + CCC=O(189) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](188) <=> CCC=O(189) + CCC(168) origin: Disproportionation
rxn: CCC[O](188) + CCCO[O](166) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: CCC[O](188) + [CH2]CCOO(93) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation

liquid_oxidation Failed Edge Comparison ❌

Original model has 214 species.
Test model has 248 species. ❌
Original model has 1590 reactions.
Test model has 1984 reactions. ❌
The tested model has 34 species that the original model does not have. ❌
spc: C=COC(212)
spc: CC=CO(213)
spc: CC=CO
spc: [CH2]CC=O(215)
spc: CC[C]=O(216)
spc: [H]H
spc: [CH2]O(218)
spc: CO
spc: CCC(O)OO
spc: CC[CH]OOO(221)
spc: CCC([O])OO(222)
spc: [O]OCO(223)
spc: [CH2]OOO(224)
spc: [O]COO(225)
spc: C[CH]OCC(226)
spc: CCC1OOC1C(227)
spc: C=COOCCC(228)
spc: C=COC(O)CC(229)
spc: CC=COOCC(230)
spc: CC=COC(C)O(231)
spc: CC1COO1(232)
spc: C=COOC(233)
spc: C=COCO(234)
spc: CC1CCO1(235)
spc: CC1COC1(236)
spc: C=CCOC(237)
spc: C=CCCO(238)
spc: CC[CH]OCC(239)
spc: [CH2]OCC(240)
spc: CCC1COO1(241)
spc: CC=COOC(242)
spc: CC=COCO(243)
spc: C1COO1(244)
spc: COO
The original model has 1 reactions that the tested model does not have. ❌
rxn: C[CH]CC(C)OO(32) <=> CCC[C](C)OO(81) origin: intra_H_migration
The tested model has 395 reactions that the original model does not have. ❌
rxn: CCC[O](188) + CC[CH]CC(7) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: CCC[O](188) + C[CH]CCC(11) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: CCC[O](188) + [CH2]CCCC(12) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: CCC[O](188) + C[CH]CC(C)OO(33) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](188) + C[CH]CCCOO(51) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CCC[O](188) + CC(CCCOO)O[O](108) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](188) + CC(C[CH]COO)OO(115) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [OH](22) + CCC[O](188) <=> O(41) + CCC=O(189) origin: Disproportionation
rxn: [CH2]CC(5) + CCC[O](188) <=> CCC=O(189) + CCC(168) origin: Disproportionation
rxn: CCC[O](188) + CCCO[O](166) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: CCC[O](188) + [CH2]CCOO(93) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: C[CH]CC(C)OO(33) <=> [OH](22) + CCCC(C)=O(30) origin: intra_H_migration
rxn: [H](8) + C=C(27) <=> C[CH2](6) origin: R_Addition_MultipleBond
rxn: [C-]#[O+](155) + CC(181) <=> CCC=O(189) origin: 1,2_Insertion_CO
rxn: [CH2](3) + CC=O(146) <=> CCC=O(189) origin: 1,2_Insertion_carbene
rxn: C=COC(212) <=> CCC=O(189) origin: 1,3_sigmatropic_rearrangement
rxn: CC=CO(213) <=> CCC=O(189) origin: Ketoenol
rxn: [CH3](10) + C=C[O](159) <=> CCC=O(189) origin: R_Recombination
rxn: [CH]=O(158) + C[CH2](6) <=> CCC=O(189) origin: R_Recombination
rxn: [H](8) + CC=C[O](214) <=> CCC=O(189) origin: R_Recombination
rxn: [H](8) + [CH2]CC=O(215) <=> CCC=O(189) origin: R_Recombination
rxn: [H](8) + CC[C]=O(216) <=> CCC=O(189) origin: R_Recombination
rxn: [H][H](217) + [C-]#[O+](155) <=> C=O(202) origin: 1,2_Insertion_CO
rxn: [H](8) + [CH]=O(158) <=> C=O(202) origin: R_Recombination
rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(27) origin: Disproportionation
rxn: CCO[O](179) <=> oxygen(1) + C[CH2](6) origin: R_Recombination
rxn: [O]O(13) + CC=C[O](214) <=> oxygen(1) + CCC=O(189) origin: H_Abstraction
rxn: [O]O(13) + [CH2]CC=O(215) <=> oxygen(1) + CCC=O(189) origin: H_Abstraction
rxn: oxygen(1) + CCC=O(189) <=> [O]O(13) + CC[C]=O(216) origin: H_Abstraction
rxn: oxygen(1) + C=O(202) <=> [O]O(13) + [CH]=O(158) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(181) + CC[CH]CC(7) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(181) + C[CH]CCC(11) origin: H_Abstraction
rxn: C[CH2](6) + pentane(2) <=> CC(181) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CC[CH]O(203) + CC[CH]CC(7) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]CCC(11) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CCCC(12) <=> CCC=O(189) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CC(7) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: C[O](219) + CC[CH]CC(7) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCC(11) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: C[O](219) + C[CH]CCC(11) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCC(12) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCC(12) <=> C=O(202) + pentane(2) origin: Disproportionation
rxn: [O]O(13) + C[CH2](6) <=> OO(21) + C=C(27) origin: Disproportionation
rxn: oxygen(1) + CC(181) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction
rxn: [O]O(13) + C[CH2](6) <=> CCOO(208) origin: R_Recombination
rxn: oxygen(1) + CC[CH]O(203) <=> [O]O(13) + CCC=O(189) origin: Disproportionation
rxn: CCC(O)O[O](220) <=> [O]O(13) + CCC=O(189) origin: HO2_Elimination_from_PeroxyRadical
rxn: OO(21) + CC=C[O](214) <=> [O]O(13) + CCC=O(189) origin: H_Abstraction
rxn: OO(21) + [CH2]CC=O(215) <=> [O]O(13) + CCC=O(189) origin: H_Abstraction
rxn: OO(21) + CC[C]=O(216) <=> [O]O(13) + CCC=O(189) origin: H_Abstraction
rxn: [O]O(13) + CCC=O(189) <=> CC[CH]OOO(221) origin: R_Addition_MultipleBond
rxn: [O]O(13) + CCC=O(189) <=> CCC([O])OO(222) origin: R_Addition_MultipleBond
rxn: oxygen(1) + [CH2]O(218) <=> [O]O(13) + C=O(202) origin: Disproportionation
rxn: oxygen(1) + C[O](219) <=> [O]O(13) + C=O(202) origin: Disproportionation
rxn: [O]OCO(223) <=> [O]O(13) + C=O(202) origin: HO2_Elimination_from_PeroxyRadical
rxn: [O]O(13) + C=O(202) <=> OO(21) + [CH]=O(158) origin: H_Abstraction
rxn: [O]O(13) + C=O(202) <=> [CH2]OOO(224) origin: R_Addition_MultipleBond
rxn: [O]O(13) + C=O(202) <=> [O]COO(225) origin: R_Addition_MultipleBond
rxn: CCC=O(189) + C[CH]CCC(11) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(189) + C[CH]CCC(11) origin: H_Abstraction
rxn: CCC=O(189) + C[CH]CCC(11) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: CCC=O(189) + CC[CH]CC(7) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(189) + CC[CH]CC(7) origin: H_Abstraction
rxn: CCC=O(189) + CC[CH]CC(7) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: CCC=O(189) + [CH2]CCCC(12) <=> CC=C[O](214) + pentane(2) origin: H_Abstraction
rxn: [CH2]CC=O(215) + pentane(2) <=> CCC=O(189) + [CH2]CCCC(12) origin: H_Abstraction
rxn: CCC=O(189) + [CH2]CCCC(12) <=> CC[C]=O(216) + pentane(2) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(27) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC=C[O](214) + CCCC(C)OO(24) <=> CCC=O(189) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(189) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCC(C)OO(24) <=> CCC=O(189) + CCCC(C)O[O](20) origin: H_Abstraction
rxn: C=O(202) + CCCC(C)O[O](20) <=> [CH]=O(158) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)O[O](35) <=> C=C(27) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC=C[O](214) + CCC(CC)OO(38) <=> CCC=O(189) + CCC(CC)O[O](35) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCC(CC)OO(38) <=> CCC=O(189) + CCC(CC)O[O](35) origin: H_Abstraction
rxn: CC[C]=O(216) + CCC(CC)OO(38) <=> CCC=O(189) + CCC(CC)O[O](35) origin: H_Abstraction
rxn: C=O(202) + CCC(CC)O[O](35) <=> [CH]=O(158) + CCC(CC)OO(38) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCO[O](36) <=> C=C(27) + CCCCCOO(39) origin: Disproportionation
rxn: CC=C[O](214) + CCCCCOO(39) <=> CCC=O(189) + CCCCCO[O](36) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCCCOO(39) <=> CCC=O(189) + CCCCCO[O](36) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCCCOO(39) <=> CCC=O(189) + CCCCCO[O](36) origin: H_Abstraction
rxn: C=O(202) + CCCCCO[O](36) <=> [CH]=O(158) + CCCCCOO(39) origin: H_Abstraction
rxn: CC(181) + C[CH]C=CC(57) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: CC(181) + [CH2]CC=CC(58) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: CC(181) + [CH2]C=CCC(60) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction
rxn: C[CH2](6) + CC=CCC(16) <=> CC(181) + CC=[C]CC(61) origin: H_Abstraction
rxn: C[CH2](6) + CC=CCC(16) <=> CC(181) + C[C]=CCC(62) origin: H_Abstraction
rxn: CC[CH]O(203) + C[CH]C=CC(57) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](188) + C[CH]C=CC(57) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CC=CC(58) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](188) + [CH2]CC=CC(58) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]C=CCC(60) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](188) + [CH2]C=CCC(60) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]O(203) + CC=[C]CC(61) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](188) + CC=[C]CC(61) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CC[CH]O(203) + C[C]=CCC(62) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CCC[O](188) + C[C]=CCC(62) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]CCC(11) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]CCC(11) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]CCC(11) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CC=C[O](214) + CC[CH]CC(7) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC[CH]CC(7) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: CC[C]=O(216) + CC[CH]CC(7) <=> CCC=O(189) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C=CC(57) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + C[CH]C=CC(57) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC=CC(58) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + [CH2]CC=CC(58) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C=CCC(60) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + [CH2]C=CCC(60) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + CC=[C]CC(61) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + CC=[C]CC(61) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH2]O(218) + C[C]=CCC(62) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: C[O](219) + C[C]=CCC(62) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=O(158) + C[CH]CCC(11) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: [CH]=O(158) + CC[CH]CC(7) <=> C=O(202) + CC=CCC(16) origin: Disproportionation
rxn: CC(181) + CCC(CC)O[O](35) <=> C[CH2](6) + CCC(CC)OO(38) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(38) <=> CC(181) + CC[C](CC)OO(76) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(38) <=> CC(181) + C[CH]C(CC)OO(46) origin: H_Abstraction
rxn: C[CH2](6) + CCC(CC)OO(38) <=> CC(181) + [CH2]CC(CC)OO(47) origin: H_Abstraction
rxn: CC[CH]O(203) + CCC(CC)O[O](35) <=> CCC=O(189) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC[CH]O(203) + CC[C](CC)OO(76) <=> CCC=O(189) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC[O](188) + CC[C](CC)OO(76) <=> CCC=O(189) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]C(CC)OO(46) <=> CCC=O(189) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC[O](188) + C[CH]C(CC)OO(46) <=> CCC=O(189) + CCC(CC)OO(38) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CC(CC)OO(47) <=> CCC=O(189) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC[O](188) + [CH2]CC(CC)OO(47) <=> CCC=O(189) + CCC(CC)OO(38) origin: Disproportionation
rxn: [CH2]O(218) + CCC(CC)O[O](35) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: C[O](219) + CCC(CC)O[O](35) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: [CH2]O(218) + CC[C](CC)OO(76) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: C[O](219) + CC[C](CC)OO(76) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(CC)OO(46) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: C[O](219) + C[CH]C(CC)OO(46) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(CC)OO(47) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(CC)OO(47) <=> C=O(202) + CCC(CC)OO(38) origin: Disproportionation
rxn: CCC=O(189) + C[CH]CC(C)OO(33) <=> CC=C[O](214) + CCCC(C)OO(24) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)OO(24) <=> CCC=O(189) + C[CH]CC(C)OO(33) origin: H_Abstraction
rxn: CCC=O(189) + C[CH]CC(C)OO(33) <=> CC[C]=O(216) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(181) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(181) + CCC[C](C)OO(87) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(181) + CC[CH]C(C)OO(31) origin: H_Abstraction
rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(181) + C[CH]CC(C)OO(33) origin: H_Abstraction
rxn: CC(181) + [CH2]C(CCC)OO(32) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC(181) + [CH2]CCC(C)OO(34) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction
rxn: CC[CH]O(203) + CCCC(C)O[O](20) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + CCC[C](C)OO(87) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](188) + CCC[C](C)OO(87) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + CC[CH]C(C)OO(31) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](188) + CC[CH]C(C)OO(31) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]CC(C)OO(33) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]C(CCC)OO(32) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](188) + [CH2]C(CCC)OO(32) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CCC(C)OO(34) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: CCC[O](188) + [CH2]CCC(C)OO(34) <=> CCC=O(189) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCCC(C)O[O](20) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCCC(C)O[O](20) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CCC[C](C)OO(87) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CCC[C](C)OO(87) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]C(C)OO(31) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + CC[CH]C(C)OO(31) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CC(C)OO(33) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + C[CH]CC(C)OO(33) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CCC)OO(32) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CCC)OO(32) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCC(C)OO(34) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: C[O](219) + [CH2]CCC(C)OO(34) <=> C=O(202) + CCCC(C)OO(24) origin: Disproportionation
rxn: CC(181) + CCCCCO[O](36) <=> C[CH2](6) + CCCCCOO(39) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(39) <=> CC(181) + CC[CH]CCOO(50) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(39) <=> CC(181) + CCC[CH]COO(49) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(39) <=> CC(181) + C[CH]CCCOO(51) origin: H_Abstraction
rxn: C[CH2](6) + CCCCCOO(39) <=> CC(181) + CCCC[CH]OO(96) origin: H_Abstraction
rxn: CC(181) + [CH2]CCCCOO(52) <=> C[CH2](6) + CCCCCOO(39) origin: H_Abstraction
rxn: CC[CH]O(203) + CCCCCO[O](36) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CC[CH]O(203) + CC[CH]CCOO(50) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CCC[O](188) + CC[CH]CCOO(50) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CC[CH]O(203) + CCC[CH]COO(49) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CCC[O](188) + CCC[CH]COO(49) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]CCCOO(51) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CC[CH]O(203) + CCCC[CH]OO(96) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CCC[O](188) + CCCC[CH]OO(96) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CCCCOO(52) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: CCC[O](188) + [CH2]CCCCOO(52) <=> CCC=O(189) + CCCCCOO(39) origin: Disproportionation
rxn: [CH2]O(218) + CCCCCO[O](36) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: C[O](219) + CCCCCO[O](36) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]CCOO(50) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: C[O](219) + CC[CH]CCOO(50) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: [CH2]O(218) + CCC[CH]COO(49) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: C[O](219) + CCC[CH]COO(49) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]CCCOO(51) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: C[O](219) + C[CH]CCCOO(51) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: [CH2]O(218) + CCCC[CH]OO(96) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: C[O](219) + CCCC[CH]OO(96) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCCCOO(52) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
rxn: C[O](219) + [CH2]CCCCOO(52) <=> C=O(202) + CCCCCOO(39) origin: Disproportionation
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(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(112) + CC(O)CC(C)OO(143) origin: Peroxyl_Termination
rxn: C[CH2](6) + CC(CC(C)OO)O[O](90) <=> C=C(27) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC=C[O](214) + CC(CC(C)OO)OO(109) <=> CCC=O(189) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CC(CC(C)OO)OO(109) <=> CCC=O(189) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: CC[C]=O(216) + CC(CC(C)OO)OO(109) <=> CCC=O(189) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: [CH]=O(158) + CC(CC(C)OO)OO(109) <=> C=O(202) + CC(CC(C)OO)O[O](90) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)O[O](108) <=> C=C(27) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC=C[O](214) + CC(CCCOO)OO(121) <=> CCC=O(189) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CC(CCCOO)OO(121) <=> CCC=O(189) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: CC[C]=O(216) + CC(CCCOO)OO(121) <=> CCC=O(189) + CC(CCCOO)O[O](108) origin: H_Abstraction
rxn: C=O(202) + CC(CCCOO)O[O](108) <=> [CH]=O(158) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(181) + CC(CC(C)OO)O[O](90) <=> C[CH2](6) + CC(CC(C)OO)OO(109) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(109) <=> CC(181) + C[C](CC(C)OO)OO(120) origin: H_Abstraction
rxn: C[CH2](6) + CC(CC(C)OO)OO(109) <=> CC(181) + CC([CH]C(C)OO)OO(106) origin: H_Abstraction
rxn: CC(181) + [CH2]C(CC(C)OO)OO(107) <=> C[CH2](6) + CC(CC(C)OO)OO(109) origin: H_Abstraction
rxn: CC[CH]O(203) + CC(CC(C)OO)O[O](90) <=> CCC=O(189) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC[CH]O(203) + C[C](CC(C)OO)OO(120) <=> CCC=O(189) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CCC[O](188) + C[C](CC(C)OO)OO(120) <=> CCC=O(189) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC[CH]O(203) + CC([CH]C(C)OO)OO(106) <=> CCC=O(189) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CCC[O](188) + CC([CH]C(C)OO)OO(106) <=> CCC=O(189) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]C(CC(C)OO)OO(107) <=> CCC=O(189) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: CCC[O](188) + [CH2]C(CC(C)OO)OO(107) <=> CCC=O(189) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]O(218) + CC(CC(C)OO)O[O](90) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[O](219) + CC(CC(C)OO)O[O](90) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CC(C)OO)OO(120) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[O](219) + C[C](CC(C)OO)OO(120) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]O(218) + CC([CH]C(C)OO)OO(106) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[O](219) + CC([CH]C(C)OO)OO(106) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CC(C)OO)OO(107) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CC(C)OO)OO(107) <=> C=O(202) + CC(CC(C)OO)OO(109) origin: Disproportionation
rxn: [O]O(13) + CC(181) <=> OO(21) + C[CH2](6) origin: H_Abstraction
rxn: [O]O(13) + CC[CH]O(203) <=> OO(21) + CCC=O(189) origin: Disproportionation
rxn: [O]O(13) + [CH2]O(218) <=> OO(21) + C=O(202) origin: Disproportionation
rxn: [O]O(13) + C[O](219) <=> OO(21) + C=O(202) origin: Disproportionation
rxn: CC(181) + CC(CCCO[O])OO(117) <=> C[CH2](6) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC(181) + CC(CCCOO)O[O](108) <=> C[CH2](6) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)OO(121) <=> CC(181) + C[C](CCCOO)OO(141) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)OO(121) <=> CC(181) + CC([CH]CCOO)OO(113) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)OO(121) <=> CC(181) + CC(C[CH]COO)OO(115) origin: H_Abstraction
rxn: C[CH2](6) + CC(CCCOO)OO(121) <=> CC(181) + CC(CC[CH]OO)OO(142) origin: H_Abstraction
rxn: CC(181) + [CH2]C(CCCOO)OO(114) <=> C[CH2](6) + CC(CCCOO)OO(121) origin: H_Abstraction
rxn: CC[CH]O(203) + CC(CCCO[O])OO(117) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](188) + CC(CCCO[O])OO(117) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + CC(CCCOO)O[O](108) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + C[C](CCCOO)OO(141) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](188) + C[C](CCCOO)OO(141) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + CC([CH]CCOO)OO(113) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](188) + CC([CH]CCOO)OO(113) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + CC(C[CH]COO)OO(115) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + CC(CC[CH]OO)OO(142) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](188) + CC(CC[CH]OO)OO(142) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]C(CCCOO)OO(114) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: CCC[O](188) + [CH2]C(CCCOO)OO(114) <=> CCC=O(189) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC(CCCO[O])OO(117) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC(CCCO[O])OO(117) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC(CCCOO)O[O](108) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC(CCCOO)O[O](108) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + C[C](CCCOO)OO(141) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + C[C](CCCOO)OO(141) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC([CH]CCOO)OO(113) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC([CH]CCOO)OO(113) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC(C[CH]COO)OO(115) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC(C[CH]COO)OO(115) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + CC(CC[CH]OO)OO(142) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + CC(CC[CH]OO)OO(142) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]C(CCCOO)OO(114) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: C[O](219) + [CH2]C(CCCOO)OO(114) <=> C=O(202) + CC(CCCOO)OO(121) origin: Disproportionation
rxn: [OH](22) + CC(181) <=> O(41) + C[CH2](6) origin: H_Abstraction
rxn: [OH](22) + CC[CH]O(203) <=> O(41) + CCC=O(189) origin: Disproportionation
rxn: [OH](22) + [CH2]O(218) <=> O(41) + C=O(202) origin: Disproportionation
rxn: [OH](22) + C[O](219) <=> O(41) + C=O(202) origin: Disproportionation
rxn: CC=O(146) + C[CH2](6) <=> C=C[O](159) + CC(181) origin: H_Abstraction
rxn: C[C]=O(160) + CC(181) <=> CC=O(146) + C[CH2](6) origin: H_Abstraction
rxn: CC=O(146) + C[CH2](6) <=> C[CH]OCC(226) origin: R_Addition_MultipleBond
rxn: CC=O(146) + C[CH2](6) <=> CCC(C)[O](145) origin: R_Addition_MultipleBond
rxn: CC=O(146) + CCC=O(189) <=> CCC1OOC1C(227) origin: 2+2_cycloaddition
rxn: C=C[O](159) + CC[CH]O(203) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: C=C[O](159) + CCC[O](188) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: C[C]=O(160) + CC[CH]O(203) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: C[C]=O(160) + CCC[O](188) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: C[CH]O(169) + CC=C[O](214) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: C[CH]O(169) + [CH2]CC=O(215) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: C[CH]O(169) + CC[C]=O(216) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: CC[O](170) + CC=C[O](214) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: CC[O](170) + [CH2]CC=O(215) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: CC[O](170) + CC[C]=O(216) <=> CC=O(146) + CCC=O(189) origin: Disproportionation
rxn: C=COOCCC(228) <=> CC=O(146) + CCC=O(189) origin: Retroene
rxn: C=COC(O)CC(229) <=> CC=O(146) + CCC=O(189) origin: Retroene
rxn: CC=COOCC(230) <=> CC=O(146) + CCC=O(189) origin: Retroene
rxn: CC=COC(C)O(231) <=> CC=O(146) + CCC=O(189) origin: Retroene
rxn: C=O(202) + CC=O(146) <=> CC1COO1(232) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + C=C[O](159) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: C[O](219) + C=C[O](159) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: [CH2]O(218) + C[C]=O(160) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: C[O](219) + C[C]=O(160) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: [CH]=O(158) + C[CH]O(169) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: [CH]=O(158) + CC[O](170) <=> C=O(202) + CC=O(146) origin: Disproportionation
rxn: C=COOC(233) <=> C=O(202) + CC=O(146) origin: Retroene
rxn: C=COCO(234) <=> C=O(202) + CC=O(146) origin: Retroene
rxn: CCC=O(189) + [CH2]CCC(C)O(151) <=> CC=C[O](214) + CCCC(C)O(43) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCC(C)O(43) <=> CCC=O(189) + [CH2]CCC(C)O(151) origin: H_Abstraction
rxn: CCC=O(189) + [CH2]CCC(C)O(151) <=> CC[C]=O(216) + CCCC(C)O(43) origin: H_Abstraction
rxn: CC=C[O](214) + CCCOO(171) <=> CCC=O(189) + CCCO[O](166) origin: H_Abstraction
rxn: [CH2]CC=O(215) + CCCOO(171) <=> CCC=O(189) + CCCO[O](166) origin: H_Abstraction
rxn: CC[C]=O(216) + CCCOO(171) <=> CCC=O(189) + CCCO[O](166) origin: H_Abstraction
rxn: CC(181) + C[CH]C(154) <=> C[CH2](6) + CCC(168) origin: H_Abstraction
rxn: C[CH2](6) + CCC(168) <=> CC(181) + [CH2]CC(5) origin: H_Abstraction
rxn: C[CH]C(154) + CC[CH]O(203) <=> CCC=O(189) + CCC(168) origin: Disproportionation
rxn: C[CH]C(154) + CCC[O](188) <=> CCC=O(189) + CCC(168) origin: Disproportionation
rxn: [CH2]CC(5) + CC[CH]O(203) <=> CCC=O(189) + CCC(168) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]C(154) <=> C=O(202) + CCC(168) origin: Disproportionation
rxn: C[O](219) + C[CH]C(154) <=> C=O(202) + CCC(168) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC(5) <=> C=O(202) + CCC(168) origin: Disproportionation
rxn: C[O](219) + [CH2]CC(5) <=> C=O(202) + CCC(168) origin: Disproportionation
rxn: CC(181) + [CH2]C=C(183) <=> C[CH2](6) + C=CC(18) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(181) + C=[C]C(184) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> CC(181) + [CH]=CC(56) origin: H_Abstraction
rxn: C[CH2](6) + C=CC(18) <=> [CH2]C(C)CC(15) origin: R_Addition_MultipleBond
rxn: [CH2]C=C(183) + CC[CH]O(203) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: [CH2]C=C(183) + CCC[O](188) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: C=[C]C(184) + CC[CH]O(203) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: C=[C]C(184) + CCC[O](188) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: [CH]=CC(56) + CC[CH]O(203) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: [CH]=CC(56) + CCC[O](188) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: CC=C[O](214) + [CH2]CC(5) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: [CH2]CC=O(215) + [CH2]CC(5) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: CC[C]=O(216) + [CH2]CC(5) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: CC=C[O](214) + C[CH]C(154) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: [CH2]CC=O(215) + C[CH]C(154) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: CC[C]=O(216) + C[CH]C(154) <=> C=CC(18) + CCC=O(189) origin: Disproportionation
rxn: C=O(202) + C=CC(18) <=> CC1CCO1(235) origin: 2+2_cycloaddition
rxn: C=O(202) + C=CC(18) <=> CC1COC1(236) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + [CH2]C=C(183) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH2]C=C(183) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + C=[C]C(184) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + C=[C]C(184) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: [CH2]O(218) + [CH]=CC(56) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: C[O](219) + [CH]=CC(56) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(158) + [CH2]CC(5) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: [CH]=O(158) + C[CH]C(154) <=> C=O(202) + C=CC(18) origin: Disproportionation
rxn: C=CCOC(237) <=> C=O(202) + C=CC(18) origin: Retroene
rxn: C=CCCO(238) <=> C=O(202) + C=CC(18) origin: Retroene
rxn: CC(181) + CCCO[O](166) <=> C[CH2](6) + CCCOO(171) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(171) <=> CC(181) + C[CH]COO(180) origin: H_Abstraction
rxn: C[CH2](6) + CCCOO(171) <=> CC(181) + CC[CH]OO(75) origin: H_Abstraction
rxn: CC(181) + [CH2]CCOO(93) <=> C[CH2](6) + CCCOO(171) origin: H_Abstraction
rxn: CC[CH]O(203) + CCCO[O](166) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: CC[CH]O(203) + C[CH]COO(180) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: CCC[O](188) + C[CH]COO(180) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: CC[CH]O(203) + CC[CH]OO(75) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: CCC[O](188) + CC[CH]OO(75) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: CC[CH]O(203) + [CH2]CCOO(93) <=> CCC=O(189) + CCCOO(171) origin: Disproportionation
rxn: [CH2]O(218) + CCCO[O](166) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[O](219) + CCCO[O](166) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: [CH2]O(218) + C[CH]COO(180) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[O](219) + C[CH]COO(180) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: [CH2]O(218) + CC[CH]OO(75) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[O](219) + CC[CH]OO(75) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CCOO(93) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[O](219) + [CH2]CCOO(93) <=> C=O(202) + CCCOO(171) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> C=C(27) + CC(181) origin: Disproportionation
rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination
rxn: C[CH2](6) + CCC=O(189) <=> CC(181) + CC=C[O](214) origin: H_Abstraction
rxn: CC(181) + [CH2]CC=O(215) <=> C[CH2](6) + CCC=O(189) origin: H_Abstraction
rxn: CC(181) + CC[C]=O(216) <=> C[CH2](6) + CCC=O(189) origin: H_Abstraction
rxn: C[CH2](6) + CCC=O(189) <=> CC[CH]OCC(239) origin: R_Addition_MultipleBond
rxn: C[CH2](6) + CCC=O(189) <=> CCC([O])CC(67) origin: R_Addition_MultipleBond
rxn: [CH]=O(158) + CC(181) <=> C=O(202) + C[CH2](6) origin: H_Abstraction
rxn: C=O(202) + C[CH2](6) <=> [CH2]OCC(240) origin: R_Addition_MultipleBond
rxn: CC=C[O](214) + CC[CH]O(203) <=> CCC=O(189) + CCC=O(189) origin: Disproportionation
rxn: CC=C[O](214) + CCC[O](188) <=> CCC=O(189) + CCC=O(189) origin: Disproportionation
rxn: [CH2]CC=O(215) + CC[CH]O(203) <=> CCC=O(189) + CCC=O(189) origin: Disproportionation
rxn: [CH2]CC=O(215) + CCC[O](188) <=> CCC=O(189) + CCC=O(189) origin: Disproportionation
rxn: CC[C]=O(216) + CC[CH]O(203) <=> CCC=O(189) + CCC=O(189) origin: Disproportionation
rxn: CC[C]=O(216) + CCC[O](188) <=> CCC=O(189) + CCC=O(189) origin: Disproportionation
rxn: C=O(202) + CCC=O(189) <=> CCC1COO1(241) origin: 2+2_cycloaddition
rxn: [CH2]O(218) + CC=C[O](214) <=> C=O(202) + CCC=O(189) origin: Disproportionation
rxn: C[O](219) + CC=C[O](214) <=> C=O(202) + CCC=O(189) origin: Disproportionation
rxn: [CH2]O(218) + [CH2]CC=O(215) <=> C=O(202) + CCC=O(189) origin: Disproportionation
rxn: C[O](219) + [CH2]CC=O(215) <=> C=O(202) + CCC=O(189) origin: Disproportionation
rxn: [CH2]O(218) + CC[C]=O(216) <=> C=O(202) + CCC=O(189) origin: Disproportionation
rxn: C[O](219) + CC[C]=O(216) <=> C=O(202) + CCC=O(189) origin: Disproportionation
rxn: [CH]=O(158) + CC[CH]O(203) <=> C=O(202) + CCC=O(189) origin: Disproportionation
rxn: [CH]=O(158) + CCC[O](188) <=> C=O(202) + CCC=O(189) origin: Disproportionation
rxn: CC=COOC(242) <=> C=O(202) + CCC=O(189) origin: Retroene
rxn: CC=COCO(243) <=> C=O(202) + CCC=O(189) origin: Retroene
rxn: C=O(202) + C=O(202) <=> C1COO1(244) origin: 2+2_cycloaddition
rxn: [CH]=O(158) + [CH2]O(218) <=> C=O(202) + C=O(202) origin: Disproportionation
rxn: [CH]=O(158) + C[O](219) <=> C=O(202) + C=O(202) origin: Disproportionation
rxn: CCCO[O](166) + CCC(CC)OO[O](72) <=> oxygen(1) + CCC=O(189) + CCC(CC)OO(38) origin: Peroxyl_Termination
rxn: CO[O](245) + CCC(CC)OO[O](72) <=> oxygen(1) + C=O(202) + CCC(CC)OO(38) origin: Peroxyl_Termination
rxn: CCCO[O](166) + CCCC(C)OO[O](44) <=> oxygen(1) + CCC=O(189) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCC(C)OO[O](44) <=> oxygen(1) + C=O(202) + CCCC(C)OO(24) origin: Peroxyl_Termination
rxn: CCCO[O](166) + CCCCCOO[O](73) <=> oxygen(1) + CCC=O(189) + CCCCCOO(39) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCCCOO[O](73) <=> oxygen(1) + C=O(202) + CCCCCOO(39) origin: Peroxyl_Termination
rxn: [O]OO(153) + CCCO[O](166) <=> oxygen(1) + OO(21) + CCC=O(189) origin: Peroxyl_Termination
rxn: [O]OO(153) + CO[O](245) <=> oxygen(1) + OO(21) + C=O(202) origin: Peroxyl_Termination
rxn: [O]O(13) + CO[O](245) <=> oxygen(1) + O(41) + C=O(202) origin: Peroxyl_Termination
rxn: CCCO[O](166) + CCCOO[O](200) <=> oxygen(1) + CCC=O(189) + CCCOO(171) origin: Peroxyl_Termination
rxn: CO[O](245) + CCCOO[O](200) <=> oxygen(1) + C=O(202) + CCCOO(171) origin: Peroxyl_Termination

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

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): 00:00:01:02
Current: Execution time (DD:HH:MM:SS): 00:00:01:05
Reference: Memory used: 850.06 MB
Current: Memory used: 850.00 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. ✅

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): 00:00:01:51
Current: Execution time (DD:HH:MM:SS): 00:00:02:21
Reference: Memory used: 733.85 MB
Current: Memory used: 736.81 MB

oxidation Failed Core Comparison ❌

Original model has 59 species.
Test model has 64 species. ❌
Original model has 694 reactions.
Test model has 772 reactions. ❌
The tested model has 5 species that the original model does not have. ❌
spc: [O]OCC=O(73)
spc: [O]CCC=O(135)
spc: O=CCCOO(156)
spc: OOCCCOO(158)
spc: [O]CCCOO(233)
The tested model has 78 reactions that the original model does not have. ❌
rxn: H(3) + OOCCCOO(158) <=> H2(6) + [O]OCCCOO(155) origin: H_Abstraction
rxn: OH(5) + OOCCCOO(158) <=> H2O(7) + [O]OCCCOO(155) origin: H_Abstraction
rxn: HO2(10) + [O]OCCCOO(155) <=> O2(2) + OOCCCOO(158) origin: H_Abstraction
rxn: H2O2(11) + [O]OCCCOO(155) <=> HO2(10) + OOCCCOO(158) origin: H_Abstraction
rxn: CH2O(18) + [O]OCCCOO(155) <=> HCO(14) + OOCCCOO(158) origin: H_Abstraction
rxn: CH2(17) + OOCCCOO(158) <=> CH3(19) + [O]OCCCOO(155) origin: H_Abstraction
rxn: HCCO(32) + OOCCCOO(158) <=> CH2CO(25) + [O]OCCCOO(155) origin: H_Abstraction
rxn: C2H3(26) + OOCCCOO(158) <=> C2H4(27) + [O]OCCCOO(155) origin: H_Abstraction
rxn: CH4(28) + [O]OCCCOO(155) <=> CH3(19) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3O(24) + OOCCCOO(158) <=> CH3OH(31) + [O]OCCCOO(155) origin: H_Abstraction
rxn: CH2OH(30) + OOCCCOO(158) <=> CH3OH(31) + [O]OCCCOO(155) origin: H_Abstraction
rxn: CH2CHO(34) + OOCCCOO(158) <=> CH3CHO(35) + [O]OCCCOO(155) origin: H_Abstraction
rxn: CH3CO(33) + OOCCCOO(158) <=> CH3CHO(35) + [O]OCCCOO(155) origin: H_Abstraction
rxn: C2H6(36) + [O]OCCCOO(155) <=> C2H5(29) + OOCCCOO(158) origin: H_Abstraction
rxn: C[CH]C(37) + OOCCCOO(158) <=> [O]OCCCOO(155) + propane(1) origin: H_Abstraction
rxn: [CH2]CC(38) + OOCCCOO(158) <=> [O]OCCCOO(155) + propane(1) origin: H_Abstraction
rxn: C[CH]C(37) + [O]OCCCOO(155) <=> C=CC(41) + OOCCCOO(158) origin: Disproportionation
rxn: [O]OCCCOO(155) + CC(C)OO(54) <=> CC(C)O[O](47) + OOCCCOO(158) origin: H_Abstraction
rxn: COO(63) + [O]OCCCOO(155) <=> CO[O](44) + OOCCCOO(158) origin: H_Abstraction
rxn: [CH2]CC(38) + [O]OCCCOO(155) <=> C=CC(41) + OOCCCOO(158) origin: Disproportionation
rxn: [O]OCCCOO(155) + CCCOO(145) <=> CCCO[O](143) + OOCCCOO(158) origin: H_Abstraction
rxn: [CH2]CCOO(150) + OOCCCOO(158) <=> [O]OCCCOO(155) + CCCOO(145) origin: H_Abstraction
rxn: C2H(20) + OOCCCOO(158) <=> C2H2(21) + [O]OCCCOO(155) origin: H_Abstraction
rxn: [O]OC=O(102) + OOCCCOO(158) <=> O=COO(177) + [O]OCCCOO(155) origin: H_Abstraction
rxn: CCOO(169) + [O]OCCCOO(155) <=> CCO[O](46) + OOCCCOO(158) origin: H_Abstraction
rxn: HO2(10) + [CH2]CCOO(150) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + [O]OCCCOO(155) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + CCCOO(145) <=> H2(6) + [CH2]CCOO(150) origin: H_Abstraction
rxn: O(4) + C2H4(27) <=> OH(5) + C2H3(26) origin: H_Abstraction
rxn: O(4) + CCOO(169) <=> OH(5) + CCO[O](46) origin: H_Abstraction
rxn: H2O2(11) + CH2(17) <=> HO2(10) + CH3(19) origin: H_Abstraction
rxn: [O]C=O(56) + [O]OCCCOO(155) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: CH2O(18) + CH2OH(30) <=> HCO(14) + CH3OH(31) origin: H_Abstraction
rxn: CH2OH(30) + [O]OCCCOO(155) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3O(24) + [O]OCCCOO(155) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH2(17) + C2H3(26) <=> CH3(19) + C2H2(21) origin: Disproportionation
rxn: CH2(17) + O=COO(177) <=> [O]OC=O(102) + CH3(19) origin: H_Abstraction
rxn: C2H3(26) + [O]OCCCOO(155) <=> C2H2(21) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CO(25) + C2H3(26) <=> HCCO(32) + C2H4(27) origin: H_Abstraction
rxn: CH3OH(31) + HCCO(32) <=> CH2OH(30) + CH2CO(25) origin: H_Abstraction
rxn: CH3CO(33) + [O]OCCCOO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CHO(34) + [O]OCCCOO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: C2H5(29) + [O]OCCCOO(155) <=> C2H4(27) + OOCCCOO(158) origin: Disproportionation
rxn: CH2OH(30) + CH3CHO(35) <=> CH3OH(31) + CH3CO(33) origin: H_Abstraction
rxn: CH3OH(31) + [CH2]CCOO(150) <=> CH2OH(30) + CCCOO(145) origin: H_Abstraction
rxn: CC[O](76) + [O]OCCCOO(155) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: OH(5) + [O]CCCOO(233) <=> OOCCCOO(158) origin: R_Recombination
rxn: [O]OCCCOO(155) <=> OH(5) + O=CCCOO(156) origin: intra_H_migration
rxn: [O]OCCCOO(155) <=> OH(5) + O=CCCOO(156) origin: intra_H_migration
rxn: H(3) + O=CCCOO(156) <=> [O]CCCOO(233) origin: R_Addition_MultipleBond
rxn: O2(2) + [O]CCCOO(233) <=> HO2(10) + O=CCCOO(156) origin: Disproportionation
rxn: OH(5) + [O]CCCOO(233) <=> H2O(7) + O=CCCOO(156) origin: Disproportionation
rxn: HO2(10) + [O]CCCOO(233) <=> H2O2(11) + O=CCCOO(156) origin: Disproportionation
rxn: CH3(19) + [O]CCCOO(233) <=> CH4(28) + O=CCCOO(156) origin: Disproportionation
rxn: CH3O(24) + [O]CCCOO(233) <=> CH3OH(31) + O=CCCOO(156) origin: Disproportionation
rxn: C2H5(29) + [O]CCCOO(233) <=> C2H6(36) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]C(37) + [O]CCCOO(233) <=> O=CCCOO(156) + propane(1) origin: Disproportionation
rxn: CC(C)O[O](47) + [O]CCCOO(233) <=> O=CCCOO(156) + CC(C)OO(54) origin: Disproportionation
rxn: CO[O](44) + [O]CCCOO(233) <=> COO(63) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]CC(38) + [O]CCCOO(233) <=> O=CCCOO(156) + propane(1) origin: Disproportionation
rxn: CCCO[O](143) + [O]CCCOO(233) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: [CH2]CCOO(150) + [O]CCCOO(233) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: [O]CCCOO(233) + [O]OCCCOO(155) <=> O=CCCOO(156) + OOCCCOO(158) origin: Disproportionation
rxn: CCO[O](46) + [O]CCCOO(233) <=> CCOO(169) + O=CCCOO(156) origin: Disproportionation
rxn: [O]OC=O(102) + [O]CCCOO(233) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: O(4) + [O]CCCOO(233) <=> OH(5) + O=CCCOO(156) origin: Disproportionation
rxn: H(3) + [O]CCCOO(233) <=> H2(6) + O=CCCOO(156) origin: Disproportionation
rxn: HCO(14) + [O]CCCOO(233) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH2(17) + [O]CCCOO(233) <=> CH3(19) + O=CCCOO(156) origin: Disproportionation
rxn: C2H(20) + [O]CCCOO(233) <=> C2H2(21) + O=CCCOO(156) origin: Disproportionation
rxn: HCCO(32) + [O]CCCOO(233) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: C2H3(26) + [O]CCCOO(233) <=> C2H4(27) + O=CCCOO(156) origin: Disproportionation
rxn: CH2OH(30) + [O]CCCOO(233) <=> CH3OH(31) + O=CCCOO(156) origin: Disproportionation
rxn: CH2CHO(34) + [O]CCCOO(233) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: CH3CO(33) + [O]CCCOO(233) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: CH2O(18) + CH2CHO(34) <=> [O]CCC=O(135) origin: R_Addition_MultipleBond
rxn: OH(5) + [O]CCC=O(135) <=> O=CCCOO(156) origin: R_Recombination
rxn: O2(2) + CH2CHO(34) <=> [O]OCC=O(73) origin: R_Recombination

oxidation Failed Edge Comparison ❌

Original model has 230 species.
Test model has 287 species. ❌
Original model has 1526 reactions.
Test model has 2069 reactions. ❌
The tested model has 57 species that the original model does not have. ❌
spc: [O]CCCOO(233)
spc: OO[CH]CCOO(234)
spc: CCOOO(235)
spc: O=CCOO(236)
spc: C=COOO(237)
spc: C=CO[C]=O(238)
spc: C=CC([O])=O(239)
spc: O=[C]OC=C=O(240)
spc: [O]C(=O)C=C=O(241)
spc: C#COO[C]=O(242)
spc: C#COC([O])=O(243)
spc: CCOO[C]=O(244)
spc: CCOC([O])=O(245)
spc: O=COC=O(246)
spc: [O]C(C=O)OO(247)
spc: [CH2]OC=C(248)
spc: C=CCO
spc: [CH2]OCO(250)
spc: [O]CCO(251)
spc: [CH2]OC=C=O(252)
spc: [O]CC=C=O(253)
spc: C#COOCH2
spc: C#COCO
spc: [CH2]OOCC(256)
spc: CCOCO
spc: [CH]=COC(258)
spc: COOOC=O(259)
spc: COOOC(C)=O(260)
spc: C=[C]OCO(261)
spc: O=[C]CCO(262)
spc: C=C([O])CO(263)
spc: C[CH]OCO(264)
spc: CC([O])CO(265)
spc: O=COCO(266)
spc: [O]C(CO)OO(267)
spc: O=C=COC=O(268)
spc: [O]C(C=C=O)OO(269)
spc: C#COOC=O(270)
spc: C#COC([O])OO(271)
spc: COOCC=O(272)
spc: C=COOOC(273)
spc: O[CH]CCOO(274)
spc: OC[CH]COO(275)
spc: O=CCCO(276)
spc: [O]OCCCO(277)
spc: OCCCOO(278)
spc: [O]OCCC=O(279)
spc: O=C[CH]COO(280)
spc: O=CC[CH]OO(281)
spc: O=[C]CCOO(282)
spc: [O]C(O)CCOO(283)
spc: O=CCC=O(284)
spc: O=CC[CH]O(285)
spc: [O]C=CCO(286)
spc: O=CC=O(287)
spc: [CH2]OOOCC=O(288)
spc: [O]COOCC=O(289)
The tested model has 543 reactions that the original model does not have. ❌
rxn: HO2(10) + [CH2]CCOO(150) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + [O]OCCCOO(155) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + CCCOO(145) <=> H2(6) + [CH2]CCOO(150) origin: H_Abstraction
rxn: O(4) + C2H4(27) <=> OH(5) + C2H3(26) origin: H_Abstraction
rxn: O(4) + CCOO(169) <=> OH(5) + CCO[O](46) origin: H_Abstraction
rxn: H2O2(11) + CH2(17) <=> HO2(10) + CH3(19) origin: H_Abstraction
rxn: [O]C=O(56) + [O]OCCCOO(155) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: CH2O(18) + CH2OH(30) <=> HCO(14) + CH3OH(31) origin: H_Abstraction
rxn: CH2OH(30) + [O]OCCCOO(155) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3O(24) + [O]OCCCOO(155) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH2(17) + C2H3(26) <=> CH3(19) + C2H2(21) origin: Disproportionation
rxn: CH2(17) + O=COO(177) <=> [O]OC=O(102) + CH3(19) origin: H_Abstraction
rxn: C2H3(26) + [O]OCCCOO(155) <=> C2H2(21) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CO(25) + C2H3(26) <=> HCCO(32) + C2H4(27) origin: H_Abstraction
rxn: CH3OH(31) + HCCO(32) <=> CH2OH(30) + CH2CO(25) origin: H_Abstraction
rxn: CH3CO(33) + [O]OCCCOO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CHO(34) + [O]OCCCOO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: C2H5(29) + [O]OCCCOO(155) <=> C2H4(27) + OOCCCOO(158) origin: Disproportionation
rxn: CH2OH(30) + CH3CHO(35) <=> CH3OH(31) + CH3CO(33) origin: H_Abstraction
rxn: CH3OH(31) + [CH2]CCOO(150) <=> CH2OH(30) + CCCOO(145) origin: H_Abstraction
rxn: CC[O](76) + [O]OCCCOO(155) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: OH(5) + [O]CCCOO(233) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + O=CCCOO(156) <=> [O]CCCOO(233) origin: R_Addition_MultipleBond
rxn: O2(2) + [O]CCCOO(233) <=> HO2(10) + O=CCCOO(156) origin: Disproportionation
rxn: OH(5) + [O]CCCOO(233) <=> H2O(7) + O=CCCOO(156) origin: Disproportionation
rxn: HO2(10) + [O]CCCOO(233) <=> H2O2(11) + O=CCCOO(156) origin: Disproportionation
rxn: CH3(19) + [O]CCCOO(233) <=> CH4(28) + O=CCCOO(156) origin: Disproportionation
rxn: CH3O(24) + [O]CCCOO(233) <=> CH3OH(31) + O=CCCOO(156) origin: Disproportionation
rxn: C2H5(29) + [O]CCCOO(233) <=> C2H6(36) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]C(37) + [O]CCCOO(233) <=> O=CCCOO(156) + propane(1) origin: Disproportionation
rxn: CC(C)O[O](47) + [O]CCCOO(233) <=> O=CCCOO(156) + CC(C)OO(54) origin: Disproportionation
rxn: CO[O](44) + [O]CCCOO(233) <=> COO(63) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]CC(38) + [O]CCCOO(233) <=> O=CCCOO(156) + propane(1) origin: Disproportionation
rxn: CCCO[O](143) + [O]CCCOO(233) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: [CH2]CCOO(150) + [O]CCCOO(233) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: [O]CCCOO(233) + [O]OCCCOO(155) <=> O=CCCOO(156) + OOCCCOO(158) origin: Disproportionation
rxn: CCO[O](46) + [O]CCCOO(233) <=> CCOO(169) + O=CCCOO(156) origin: Disproportionation
rxn: [O]OC=O(102) + [O]CCCOO(233) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: O(4) + [O]CCCOO(233) <=> OH(5) + O=CCCOO(156) origin: Disproportionation
rxn: H(3) + [O]CCCOO(233) <=> H2(6) + O=CCCOO(156) origin: Disproportionation
rxn: HCO(14) + [O]CCCOO(233) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH2(17) + [O]CCCOO(233) <=> CH3(19) + O=CCCOO(156) origin: Disproportionation
rxn: C2H(20) + [O]CCCOO(233) <=> C2H2(21) + O=CCCOO(156) origin: Disproportionation
rxn: HCCO(32) + [O]CCCOO(233) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: C2H3(26) + [O]CCCOO(233) <=> C2H4(27) + O=CCCOO(156) origin: Disproportionation
rxn: CH2OH(30) + [O]CCCOO(233) <=> CH3OH(31) + O=CCCOO(156) origin: Disproportionation
rxn: CH2CHO(34) + [O]CCCOO(233) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: CH3CO(33) + [O]CCCOO(233) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: OH(5) + [O]CCC=O(135) <=> O=CCCOO(156) origin: R_Recombination
rxn: [CH2]OO(71) + [CH2]COO(53) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + OOC[CH]COO(157) <=> OOCCCOO(158) origin: R_Recombination
rxn: H(3) + OO[CH]CCOO(234) <=> OOCCCOO(158) origin: R_Recombination
rxn: HO2(10) + OOC[CH]COO(157) <=> O2(2) + OOCCCOO(158) origin: H_Abstraction
rxn: HO2(10) + OO[CH]CCOO(234) <=> O2(2) + OOCCCOO(158) origin: H_Abstraction
rxn: H(3) + CCCOO(145) <=> H2(6) + C[CH]COO(120) origin: H_Abstraction
rxn: H(3) + CCCOO(145) <=> H2(6) + CC[CH]OO(159) origin: H_Abstraction
rxn: H(3) + O=COO(177) <=> H2(6) + O=[C]OO(191) origin: H_Abstraction
rxn: H(3) + O=COO(177) <=> O[CH]OO(192) origin: R_Addition_MultipleBond
rxn: H(3) + O=COO(177) <=> [O]COO(52) origin: R_Addition_MultipleBond
rxn: H(3) + CCOO(169) <=> H2(6) + C[CH]OO(65) origin: H_Abstraction
rxn: H(3) + CCOO(169) <=> H2(6) + [CH2]COO(53) origin: H_Abstraction
rxn: H(3) + OOCCCOO(158) <=> H2(6) + OOC[CH]COO(157) origin: H_Abstraction
rxn: H(3) + OOCCCOO(158) <=> H2(6) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: O(4) + CC(C)OO(54) <=> OH(5) + C[C](C)OO(66) origin: H_Abstraction
rxn: O(4) + CC(C)OO(54) <=> OH(5) + [CH2]C(C)OO(58) origin: H_Abstraction
rxn: O(4) + COO(63) <=> OH(5) + [CH2]OO(71) origin: H_Abstraction
rxn: OH(5) + CCO[O](46) <=> CCOOO(235) origin: R_Recombination
rxn: OH(5) + OOCCCOO(158) <=> H2O(7) + OOC[CH]COO(157) origin: H_Abstraction
rxn: OH(5) + OOCCCOO(158) <=> H2O(7) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: H(3) + C#CO(224) <=> H2(6) + HCCO(32) origin: H_Abstraction
rxn: H(3) + CCO(230) <=> H2(6) + CC[O](76) origin: H_Abstraction
rxn: OH(5) + CCCO(175) <=> H2O(7) + CCC[O](147) origin: H_Abstraction
rxn: HO2(10) + CH2CHO(34) <=> O=CCOO(236) origin: R_Recombination
rxn: HO2(10) + CH2CHO(34) <=> O2(2) + C=CO(106) origin: H_Abstraction
rxn: HO2(10) + CH2CHO(34) <=> C=COOO(237) origin: R_Recombination
rxn: H2O2(11) + OOC[CH]COO(157) <=> HO2(10) + OOCCCOO(158) origin: H_Abstraction
rxn: HO2(10) + OOCCCOO(158) <=> H2O2(11) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: HO2(10) + C#CO(224) <=> H2O2(11) + HCCO(32) origin: H_Abstraction
rxn: HO2(10) + CCO(230) <=> H2O2(11) + CC[O](76) origin: H_Abstraction
rxn: CO2(13) + C2H3(26) <=> C=CO[C]=O(238) origin: R_Addition_MultipleBond
rxn: CO2(13) + C2H3(26) <=> C=CC([O])=O(239) origin: R_Addition_MultipleBond
rxn: CO2(13) + HCCO(32) <=> O=[C]OC=C=O(240) origin: R_Addition_MultipleBond
rxn: CO2(13) + HCCO(32) <=> [O]C(=O)C=C=O(241) origin: R_Addition_MultipleBond
rxn: CO2(13) + HCCO(32) <=> C#COO[C]=O(242) origin: R_Addition_MultipleBond
rxn: CO2(13) + HCCO(32) <=> C#COC([O])=O(243) origin: R_Addition_MultipleBond
rxn: CO2(13) + CC[O](76) <=> CCOO[C]=O(244) origin: R_Addition_MultipleBond
rxn: CO2(13) + CC[O](76) <=> CCOC([O])=O(245) origin: R_Addition_MultipleBond
rxn: O=[C]O(55) + [O]OCCCOO(155) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: O=[C]O(55) + OOC[CH]COO(157) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: O=[C]O(55) + OO[CH]CCOO(234) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: [O]C=O(56) + OOC[CH]COO(157) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: [O]C=O(56) + OO[CH]CCOO(234) <=> CO2(13) + OOCCCOO(158) origin: Disproportionation
rxn: HCO(14) + CO[O](44) <=> COOC=O(195) origin: R_Recombination
rxn: CH2O(18) + C[CH]COO(120) <=> HCO(14) + CCCOO(145) origin: H_Abstraction
rxn: CH2O(18) + CC[CH]OO(159) <=> HCO(14) + CCCOO(145) origin: H_Abstraction
rxn: O=[C]OO(191) + CH2O(18) <=> HCO(14) + O=COO(177) origin: H_Abstraction
rxn: HCO(14) + O=COO(177) <=> OH(5) + O=COC=O(246) origin: R_Addition_MultipleBond
rxn: HCO(14) + O=COO(177) <=> [O]C(C=O)OO(247) origin: R_Addition_MultipleBond
rxn: CH2O(18) + C[CH]OO(65) <=> HCO(14) + CCOO(169) origin: H_Abstraction
rxn: CH2O(18) + [CH2]COO(53) <=> HCO(14) + CCOO(169) origin: H_Abstraction
rxn: CH2O(18) + OOC[CH]COO(157) <=> HCO(14) + OOCCCOO(158) origin: H_Abstraction
rxn: CH2O(18) + OO[CH]CCOO(234) <=> HCO(14) + OOCCCOO(158) origin: H_Abstraction
rxn: CH2O(18) + C2H3(26) <=> [CH2]OC=C(248) origin: R_Addition_MultipleBond
rxn: CH2O(18) + C2H3(26) <=> C=CC[O](249) origin: R_Addition_MultipleBond
rxn: CH2O(18) + CH2OH(30) <=> [CH2]OCO(250) origin: R_Addition_MultipleBond
rxn: CH2O(18) + CH2OH(30) <=> [O]CCO(251) origin: R_Addition_MultipleBond
rxn: CH2O(18) + HCCO(32) <=> [CH2]OC=C=O(252) origin: R_Addition_MultipleBond
rxn: CH2O(18) + HCCO(32) <=> [O]CC=C=O(253) origin: R_Addition_MultipleBond
rxn: HCO(14) + C#CO(224) <=> CH2O(18) + HCCO(32) origin: H_Abstraction
rxn: CH2O(18) + HCCO(32) <=> C#COO[CH2](254) origin: R_Addition_MultipleBond
rxn: CH2O(18) + HCCO(32) <=> C#COC[O](255) origin: R_Addition_MultipleBond
rxn: CH2O(18) + CCC[O](147) <=> HCO(14) + CCCO(175) origin: H_Abstraction
rxn: CH2O(18) + CC[O](76) <=> HCO(14) + CCO(230) origin: H_Abstraction
rxn: CH2O(18) + CC[O](76) <=> [CH2]OOCC(256) origin: R_Addition_MultipleBond
rxn: CH2O(18) + CC[O](76) <=> CCOC[O](257) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + OOC[CH]COO(157) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH2OH(30) + OO[CH]CCOO(234) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3O(24) + OOC[CH]COO(157) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3O(24) + OO[CH]CCOO(234) <=> CH2O(18) + OOCCCOO(158) origin: Disproportionation
rxn: CH3(19) + C2H2(21) <=> [CH]=CC(114) origin: R_Addition_MultipleBond
rxn: [O]OC=O(102) + CH3(19) <=> COOC=O(195) origin: R_Recombination
rxn: CH2(17) + CC(=O)OO(187) <=> CH3(19) + CC(=O)O[O](72) origin: H_Abstraction
rxn: CH3(19) + CC(=O)O[O](72) <=> COOC(C)=O(98) origin: R_Recombination
rxn: CH3(19) + OOCCCOO(158) <=> CH4(28) + OOC[CH]COO(157) origin: H_Abstraction
rxn: CH3(19) + OOCCCOO(158) <=> CH4(28) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: CH3O(24) + C2H2(21) <=> [CH]=COC(258) origin: R_Addition_MultipleBond
rxn: C2H3(26) + OOC[CH]COO(157) <=> C2H2(21) + OOCCCOO(158) origin: Disproportionation
rxn: C2H3(26) + OO[CH]CCOO(234) <=> C2H2(21) + OOCCCOO(158) origin: Disproportionation
rxn: [O]OC=O(102) + CH3O(24) <=> COOOC=O(259) origin: R_Recombination
rxn: CH3O(24) + CC(=O)O[O](72) <=> CH2O(18) + CC(=O)OO(187) origin: Disproportionation
rxn: CH3O(24) + CC(=O)O[O](72) <=> COOOC(C)=O(260) origin: R_Recombination
rxn: CH3O(24) + OOCCCOO(158) <=> CH3OH(31) + OOC[CH]COO(157) origin: H_Abstraction
rxn: CH3O(24) + OOCCCOO(158) <=> CH3OH(31) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: CH2OH(30) + CH2CO(25) <=> C=[C]OCO(261) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + CH2CO(25) <=> O=[C]CCO(262) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + CH2CO(25) <=> C=C([O])CO(263) origin: R_Addition_MultipleBond
rxn: HCCO(32) + C#CO(224) <=> HCCO(32) + CH2CO(25) origin: H_Abstraction
rxn: C=[C]O(39) + [O]OCCCOO(155) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: C=[C]O(39) + OOC[CH]COO(157) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: C=[C]O(39) + OO[CH]CCOO(234) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CO(33) + OOC[CH]COO(157) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH3CO(33) + OO[CH]CCOO(234) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CHO(34) + OOC[CH]COO(157) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: CH2CHO(34) + OO[CH]CCOO(234) <=> CH2CO(25) + OOCCCOO(158) origin: Disproportionation
rxn: COO(63) + C2H3(26) <=> [CH2]OO(71) + C2H4(27) origin: H_Abstraction
rxn: CH2OH(30) + C2H4(27) <=> [CH2]CCO(161) origin: R_Addition_MultipleBond
rxn: C#CO(224) + C2H3(26) <=> HCCO(32) + C2H4(27) origin: H_Abstraction
rxn: C2H3(26) + CCCO(175) <=> C2H4(27) + CCC[O](147) origin: H_Abstraction
rxn: C2H3(26) + CCO(230) <=> C2H4(27) + CC[O](76) origin: H_Abstraction
rxn: C2H5(29) + OOC[CH]COO(157) <=> C2H4(27) + OOCCCOO(158) origin: Disproportionation
rxn: C2H5(29) + OO[CH]CCOO(234) <=> C2H4(27) + OOCCCOO(158) origin: Disproportionation
rxn: CH3(19) + C#CO(224) <=> CH4(28) + HCCO(32) origin: H_Abstraction
rxn: CH3(19) + C=CO(106) <=> CH4(28) + CH2CHO(34) origin: H_Abstraction
rxn: C2H6(36) + OOC[CH]COO(157) <=> C2H5(29) + OOCCCOO(158) origin: H_Abstraction
rxn: C2H5(29) + OOCCCOO(158) <=> C2H6(36) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: CH2OH(30) + CH3CHO(35) <=> C[CH]OCO(264) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + CH3CHO(35) <=> CC([O])CO(265) origin: R_Addition_MultipleBond
rxn: CH2OH(30) + CC(C)OO(54) <=> CH3OH(31) + C[C](C)OO(66) origin: H_Abstraction
rxn: CH3OH(31) + [CH2]C(C)OO(58) <=> CH2OH(30) + CC(C)OO(54) origin: H_Abstraction
rxn: [CH2]OO(71) + CH3OH(31) <=> CH2OH(30) + COO(63) origin: H_Abstraction
rxn: CH2OH(30) + C=CC(41) <=> CH3OH(31) + [CH2]C=C(112) origin: H_Abstraction
rxn: CH3OH(31) + C=[C]C(113) <=> CH2OH(30) + C=CC(41) origin: H_Abstraction
rxn: CH3OH(31) + [CH]=CC(114) <=> CH2OH(30) + C=CC(41) origin: H_Abstraction
rxn: O=[C]OO(191) + CH3OH(31) <=> O=COO(177) + CH2OH(30) origin: H_Abstraction
rxn: O=COO(177) + CH2OH(30) <=> OH(5) + O=COCO(266) origin: R_Addition_MultipleBond
rxn: O=COO(177) + CH2OH(30) <=> [O]C(CO)OO(267) origin: R_Addition_MultipleBond
rxn: CH3O(24) + C#CO(224) <=> CH3OH(31) + HCCO(32) origin: H_Abstraction
rxn: CH2OH(30) + C#CO(224) <=> CH3OH(31) + HCCO(32) origin: H_Abstraction
rxn: C#CO(224) + CH2CHO(34) <=> HCCO(32) + CH3CHO(35) origin: H_Abstraction
rxn: C#CO(224) + CH3CO(33) <=> HCCO(32) + CH3CHO(35) origin: H_Abstraction
rxn: C#CO(224) + C[CH]C(37) <=> HCCO(32) + propane(1) origin: H_Abstraction
rxn: C#CO(224) + [CH2]CC(38) <=> HCCO(32) + propane(1) origin: H_Abstraction
rxn: HCCO(32) + CC(C)OO(54) <=> CH2CO(25) + C[C](C)OO(66) origin: H_Abstraction
rxn: HCCO(32) + CC(C)OO(54) <=> CH2CO(25) + [CH2]C(C)OO(58) origin: H_Abstraction
rxn: C#CO(224) + CC(C)O[O](47) <=> HCCO(32) + CC(C)OO(54) origin: H_Abstraction
rxn: C#CO(224) + C[C](C)OO(66) <=> HCCO(32) + CC(C)OO(54) origin: H_Abstraction
rxn: C#CO(224) + [CH2]C(C)OO(58) <=> HCCO(32) + CC(C)OO(54) origin: H_Abstraction
rxn: COO(63) + HCCO(32) <=> [CH2]OO(71) + CH2CO(25) origin: H_Abstraction
rxn: CO[O](44) + C#CO(224) <=> COO(63) + HCCO(32) origin: H_Abstraction
rxn: [CH2]OO(71) + C#CO(224) <=> COO(63) + HCCO(32) origin: H_Abstraction
rxn: O=COO(177) + HCCO(32) <=> O=[C]OO(191) + CH2CO(25) origin: H_Abstraction
rxn: O=COO(177) + HCCO(32) <=> OH(5) + O=C=COC=O(268) origin: R_Addition_MultipleBond
rxn: O=COO(177) + HCCO(32) <=> [O]C(C=C=O)OO(269) origin: R_Addition_MultipleBond
rxn: [O]OC=O(102) + C#CO(224) <=> O=COO(177) + HCCO(32) origin: H_Abstraction
rxn: O=[C]OO(191) + C#CO(224) <=> O=COO(177) + HCCO(32) origin: H_Abstraction
rxn: O=COO(177) + HCCO(32) <=> OH(5) + C#COOC=O(270) origin: R_Addition_MultipleBond
rxn: O=COO(177) + HCCO(32) <=> C#COC([O])OO(271) origin: R_Addition_MultipleBond
rxn: CH3CHO(35) + OOC[CH]COO(157) <=> CH3CO(33) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CHO(35) + OO[CH]CCOO(234) <=> CH3CO(33) + OOCCCOO(158) origin: H_Abstraction
rxn: C=CO(106) + C2H5(29) <=> CH2CHO(34) + C2H6(36) origin: H_Abstraction
rxn: CO[O](44) + CH2CHO(34) <=> COOCC=O(272) origin: R_Recombination
rxn: CO[O](44) + CH2CHO(34) <=> C=COOOC(273) origin: R_Recombination
rxn: CH3CHO(35) + C[CH]OO(65) <=> CH2CHO(34) + CCOO(169) origin: H_Abstraction
rxn: CH3CHO(35) + [CH2]COO(53) <=> CH2CHO(34) + CCOO(169) origin: H_Abstraction
rxn: CH2CHO(34) + CCOO(169) <=> C=CO(106) + CCO[O](46) origin: H_Abstraction
rxn: C=CO(106) + C[CH]OO(65) <=> CH2CHO(34) + CCOO(169) origin: H_Abstraction
rxn: C=CO(106) + [CH2]COO(53) <=> CH2CHO(34) + CCOO(169) origin: H_Abstraction
rxn: CH3CHO(35) + OOC[CH]COO(157) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CHO(35) + OO[CH]CCOO(234) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: C=CO(106) + [O]OCCCOO(155) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: C=CO(106) + OOC[CH]COO(157) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: C=CO(106) + OO[CH]CCOO(234) <=> CH2CHO(34) + OOCCCOO(158) origin: H_Abstraction
rxn: CH3CHO(35) + CCC[O](147) <=> CH2CHO(34) + CCCO(175) origin: H_Abstraction
rxn: CH3CHO(35) + CCC[O](147) <=> CH3CO(33) + CCCO(175) origin: H_Abstraction
rxn: CH3CHO(35) + CC[O](76) <=> CH2CHO(34) + CCO(230) origin: H_Abstraction
rxn: CH3CHO(35) + CC[O](76) <=> CH3CO(33) + CCO(230) origin: H_Abstraction
rxn: C[CH]O(75) + [O]OCCCOO(155) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: C[CH]O(75) + OOC[CH]COO(157) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: C[CH]O(75) + OO[CH]CCOO(234) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: CC[O](76) + OOC[CH]COO(157) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: CC[O](76) + OO[CH]CCOO(234) <=> CH3CHO(35) + OOCCCOO(158) origin: Disproportionation
rxn: CCO(230) + C[CH]C(37) <=> CC[O](76) + propane(1) origin: H_Abstraction
rxn: CC[O](76) + propane(1) <=> CCO(230) + [CH2]CC(38) origin: H_Abstraction
rxn: CC(=O)O[O](72) + C[CH]C(37) <=> CC(=O)OO(187) + C=CC(41) origin: Disproportionation
rxn: OOC[CH]COO(157) + propane(1) <=> C[CH]C(37) + OOCCCOO(158) origin: H_Abstraction
rxn: C[CH]C(37) + OOCCCOO(158) <=> OO[CH]CCOO(234) + propane(1) origin: H_Abstraction
rxn: OOC[CH]COO(157) + CC(C)OO(54) <=> CC(C)O[O](47) + OOCCCOO(158) origin: H_Abstraction
rxn: OO[CH]CCOO(234) + CC(C)OO(54) <=> CC(C)O[O](47) + OOCCCOO(158) origin: H_Abstraction
rxn: COO(63) + OOC[CH]COO(157) <=> CO[O](44) + OOCCCOO(158) origin: H_Abstraction
rxn: COO(63) + OO[CH]CCOO(234) <=> CO[O](44) + OOCCCOO(158) origin: H_Abstraction
rxn: CCC[O](147) + CC(C)OO(54) <=> CC(C)O[O](47) + CCCO(175) origin: H_Abstraction
rxn: CCC[O](147) + CC(C)OO(54) <=> C[C](C)OO(66) + CCCO(175) origin: H_Abstraction
rxn: CCC[O](147) + CC(C)OO(54) <=> [CH2]C(C)OO(58) + CCCO(175) origin: H_Abstraction
rxn: CC[O](76) + CC(C)OO(54) <=> CCO(230) + CC(C)O[O](47) origin: H_Abstraction
rxn: CC[O](76) + CC(C)OO(54) <=> CCO(230) + C[C](C)OO(66) origin: H_Abstraction
rxn: CC[O](76) + CC(C)OO(54) <=> CCO(230) + [CH2]C(C)OO(58) origin: H_Abstraction
rxn: COO(63) + CCC[O](147) <=> CO[O](44) + CCCO(175) origin: H_Abstraction
rxn: COO(63) + CCC[O](147) <=> [CH2]OO(71) + CCCO(175) origin: H_Abstraction
rxn: COO(63) + CC[O](76) <=> CO[O](44) + CCO(230) origin: H_Abstraction
rxn: COO(63) + CC[O](76) <=> [CH2]OO(71) + CCO(230) origin: H_Abstraction
rxn: C=CC(41) + CCC[O](147) <=> [CH2]C=C(112) + CCCO(175) origin: H_Abstraction
rxn: C=[C]C(113) + CCCO(175) <=> C=CC(41) + CCC[O](147) origin: H_Abstraction
rxn: [CH]=CC(114) + CCCO(175) <=> C=CC(41) + CCC[O](147) origin: H_Abstraction
rxn: CC[O](76) + C=CC(41) <=> CCO(230) + [CH2]C=C(112) origin: H_Abstraction
rxn: CCO(230) + C=[C]C(113) <=> CC[O](76) + C=CC(41) origin: H_Abstraction
rxn: CCO(230) + [CH]=CC(114) <=> CC[O](76) + C=CC(41) origin: H_Abstraction
rxn: [CH2]CC(38) + OOC[CH]COO(157) <=> C=CC(41) + OOCCCOO(158) origin: Disproportionation
rxn: [CH2]CC(38) + OO[CH]CCOO(234) <=> C=CC(41) + OOCCCOO(158) origin: Disproportionation
rxn: C[CH]C(37) + OOC[CH]COO(157) <=> C=CC(41) + OOCCCOO(158) origin: Disproportionation
rxn: C[CH]C(37) + OO[CH]CCOO(234) <=> C=CC(41) + OOCCCOO(158) origin: Disproportionation
rxn: CC(=O)O[O](72) + [CH2]CC(38) <=> CC(=O)OO(187) + C=CC(41) origin: Disproportionation
rxn: OOC[CH]COO(157) + propane(1) <=> [CH2]CC(38) + OOCCCOO(158) origin: H_Abstraction
rxn: [CH2]CC(38) + OOCCCOO(158) <=> OO[CH]CCOO(234) + propane(1) origin: H_Abstraction
rxn: OOC[CH]COO(157) + CCCOO(145) <=> CCCO[O](143) + OOCCCOO(158) origin: H_Abstraction
rxn: OO[CH]CCOO(234) + CCCOO(145) <=> CCCO[O](143) + OOCCCOO(158) origin: H_Abstraction
rxn: CCO[O](46) + [CH2]CCOO(150) <=> CCOO(169) + C=CCOO(154) origin: Disproportionation
rxn: CCOO(169) + [CH2]CCOO(150) <=> C[CH]OO(65) + CCCOO(145) origin: H_Abstraction
rxn: [CH2]COO(53) + CCCOO(145) <=> CCOO(169) + [CH2]CCOO(150) origin: H_Abstraction
rxn: OOC[CH]COO(157) + CCCOO(145) <=> [CH2]CCOO(150) + OOCCCOO(158) origin: H_Abstraction
rxn: [CH2]CCOO(150) + OOCCCOO(158) <=> OO[CH]CCOO(234) + CCCOO(145) origin: H_Abstraction
rxn: OOC[CH]COO(157) + OOCCCOO(158) <=> [O]OCCCOO(155) + OOCCCOO(158) origin: H_Abstraction
rxn: OO[CH]CCOO(234) + OOCCCOO(158) <=> [O]OCCCOO(155) + OOCCCOO(158) origin: H_Abstraction
rxn: CCOO(169) + OOC[CH]COO(157) <=> CCO[O](46) + OOCCCOO(158) origin: H_Abstraction
rxn: CCOO(169) + OO[CH]CCOO(234) <=> CCO[O](46) + OOCCCOO(158) origin: H_Abstraction
rxn: O=COO(177) + OOC[CH]COO(157) <=> [O]OC=O(102) + OOCCCOO(158) origin: H_Abstraction
rxn: O=COO(177) + OO[CH]CCOO(234) <=> [O]OC=O(102) + OOCCCOO(158) origin: H_Abstraction
rxn: CC(=O)O[O](72) + OOCCCOO(158) <=> CC(=O)OO(187) + [O]OCCCOO(155) origin: H_Abstraction
rxn: CC(=O)OO(187) + OOC[CH]COO(157) <=> CC(=O)O[O](72) + OOCCCOO(158) origin: H_Abstraction
rxn: CC(=O)O[O](72) + OOCCCOO(158) <=> CC(=O)OO(187) + OO[CH]CCOO(234) origin: H_Abstraction
rxn: O[CH]OO(192) + [O]OCCCOO(155) <=> O=COO(177) + OOCCCOO(158) origin: Disproportionation
rxn: O[CH]OO(192) + OOC[CH]COO(157) <=> O=COO(177) + OOCCCOO(158) origin: Disproportionation
rxn: O[CH]OO(192) + OO[CH]CCOO(234) <=> O=COO(177) + OOCCCOO(158) origin: Disproportionation
rxn: [O]COO(52) + [O]OCCCOO(155) <=> O=COO(177) + OOCCCOO(158) origin: Disproportionation
rxn: [O]COO(52) + OOC[CH]COO(157) <=> O=COO(177) + OOCCCOO(158) origin: Disproportionation
rxn: [O]COO(52) + OO[CH]CCOO(234) <=> O=COO(177) + OOCCCOO(158) origin: Disproportionation
rxn: CH2O(18) + [CH2]COO(53) <=> [O]CCCOO(233) origin: R_Addition_MultipleBond
rxn: [O]CCCOO(233) <=> O[CH]CCOO(274) origin: intra_H_migration
rxn: OC[CH]COO(275) <=> [O]CCCOO(233) origin: intra_H_migration
rxn: [O]CCCOO(233) <=> OH(5) + O=CCCO(276) origin: intra_H_migration
rxn: [O]CCCOO(233) <=> [O]OCCCO(277) origin: intra_H_migration
rxn: O(4) + OCCCOO(278) <=> OH(5) + [O]CCCOO(233) origin: H_Abstraction
rxn: H(3) + OCCCOO(278) <=> H2(6) + [O]CCCOO(233) origin: H_Abstraction
rxn: OH(5) + OCCCOO(278) <=> H2O(7) + [O]CCCOO(233) origin: H_Abstraction
rxn: HO2(10) + [O]CCCOO(233) <=> O2(2) + OCCCOO(278) origin: H_Abstraction
rxn: HO2(10) + OCCCOO(278) <=> H2O2(11) + [O]CCCOO(233) origin: H_Abstraction
rxn: CH2O(18) + [O]CCCOO(233) <=> HCO(14) + OCCCOO(278) origin: H_Abstraction
rxn: CH2(17) + OCCCOO(278) <=> CH3(19) + [O]CCCOO(233) origin: H_Abstraction
rxn: C2H(20) + OCCCOO(278) <=> C2H2(21) + [O]CCCOO(233) origin: H_Abstraction
rxn: CH3O(24) + [O]CCCOO(233) <=> CH2O(18) + OCCCOO(278) origin: Disproportionation
rxn: HCCO(32) + OCCCOO(278) <=> CH2CO(25) + [O]CCCOO(233) origin: H_Abstraction
rxn: C2H3(26) + OCCCOO(278) <=> C2H4(27) + [O]CCCOO(233) origin: H_Abstraction
rxn: CH4(28) + [O]CCCOO(233) <=> CH3(19) + OCCCOO(278) origin: H_Abstraction
rxn: C2H5(29) + [O]CCCOO(233) <=> C2H4(27) + OCCCOO(278) origin: Disproportionation
rxn: CH3O(24) + OCCCOO(278) <=> CH3OH(31) + [O]CCCOO(233) origin: H_Abstraction
rxn: CH3OH(31) + [O]CCCOO(233) <=> CH2OH(30) + OCCCOO(278) origin: H_Abstraction
rxn: CH3CHO(35) + [O]CCCOO(233) <=> CH2CHO(34) + OCCCOO(278) origin: H_Abstraction
rxn: CH3CHO(35) + [O]CCCOO(233) <=> CH3CO(33) + OCCCOO(278) origin: H_Abstraction
rxn: C2H5(29) + OCCCOO(278) <=> C2H6(36) + [O]CCCOO(233) origin: H_Abstraction
rxn: C[CH]C(37) + OCCCOO(278) <=> [O]CCCOO(233) + propane(1) origin: H_Abstraction
rxn: [O]CCCOO(233) + propane(1) <=> [CH2]CC(38) + OCCCOO(278) origin: H_Abstraction
rxn: C[CH]C(37) + [O]CCCOO(233) <=> C=CC(41) + OCCCOO(278) origin: Disproportionation
rxn: [O]CCCOO(233) + CC(C)OO(54) <=> CC(C)O[O](47) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + CC(C)OO(54) <=> C[C](C)OO(66) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + CC(C)OO(54) <=> [CH2]C(C)OO(58) + OCCCOO(278) origin: H_Abstraction
rxn: COO(63) + [O]CCCOO(233) <=> CO[O](44) + OCCCOO(278) origin: H_Abstraction
rxn: COO(63) + [O]CCCOO(233) <=> [CH2]OO(71) + OCCCOO(278) origin: H_Abstraction
rxn: C=CC(41) + [O]CCCOO(233) <=> [CH2]C=C(112) + OCCCOO(278) origin: H_Abstraction
rxn: C=[C]C(113) + OCCCOO(278) <=> C=CC(41) + [O]CCCOO(233) origin: H_Abstraction
rxn: [CH]=CC(114) + OCCCOO(278) <=> C=CC(41) + [O]CCCOO(233) origin: H_Abstraction
rxn: [CH2]CC(38) + [O]CCCOO(233) <=> C=CC(41) + OCCCOO(278) origin: Disproportionation
rxn: [CH2]CCOO(150) + [O]CCCOO(233) <=> C=CCOO(154) + OCCCOO(278) origin: Disproportionation
rxn: [O]CCCOO(233) + CCCOO(145) <=> CCCO[O](143) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + CCCOO(145) <=> C[CH]COO(120) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + CCCOO(145) <=> CC[CH]OO(159) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + CCCOO(145) <=> [CH2]CCOO(150) + OCCCOO(278) origin: H_Abstraction
rxn: CC(=O)O[O](72) + [O]CCCOO(233) <=> CC(=O)OO(187) + O=CCCOO(156) origin: Disproportionation
rxn: O=COO(177) + [O]CCCOO(233) <=> [O]OC=O(102) + OCCCOO(278) origin: H_Abstraction
rxn: O=COO(177) + [O]CCCOO(233) <=> O=[C]OO(191) + OCCCOO(278) origin: H_Abstraction
rxn: COOC(93) + [O]CCCOO(233) <=> [CH2]OOC(130) + OCCCOO(278) origin: H_Abstraction
rxn: CCOO(169) + [O]CCCOO(233) <=> CCO[O](46) + OCCCOO(278) origin: H_Abstraction
rxn: CCOO(169) + [O]CCCOO(233) <=> C[CH]OO(65) + OCCCOO(278) origin: H_Abstraction
rxn: CCOO(169) + [O]CCCOO(233) <=> [CH2]COO(53) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + OOCCCOO(158) <=> [O]OCCCOO(155) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + OOCCCOO(158) <=> OOC[CH]COO(157) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + OOCCCOO(158) <=> OO[CH]CCOO(234) + OCCCOO(278) origin: H_Abstraction
rxn: [O]CCCOO(233) + [O]CCCOO(233) <=> O=CCCOO(156) + OCCCOO(278) origin: Disproportionation
rxn: HO2(10) + [CH2]CC=O(166) <=> O=CCCOO(156) origin: R_Recombination
rxn: H(3) + [O]OCCC=O(279) <=> O=CCCOO(156) origin: R_Recombination
rxn: [CH2]OO(71) + CH2CHO(34) <=> O=CCCOO(156) origin: R_Recombination
rxn: HCO(14) + [CH2]COO(53) <=> O=CCCOO(156) origin: R_Recombination
rxn: H(3) + O=C[CH]COO(280) <=> O=CCCOO(156) origin: R_Recombination
rxn: H(3) + O=CC[CH]OO(281) <=> O=CCCOO(156) origin: R_Recombination
rxn: H(3) + O=[C]CCOO(282) <=> O=CCCOO(156) origin: R_Recombination
rxn: HO2(10) + [O]OCCC=O(279) <=> O2(2) + O=CCCOO(156) origin: H_Abstraction
rxn: HO2(10) + O=C[CH]COO(280) <=> O2(2) + O=CCCOO(156) origin: H_Abstraction
rxn: HO2(10) + O=CC[CH]OO(281) <=> O2(2) + O=CCCOO(156) origin: H_Abstraction
rxn: O2(2) + O=CCCOO(156) <=> HO2(10) + O=[C]CCOO(282) origin: H_Abstraction
rxn: O(4) + O[CH]CCOO(274) <=> OH(5) + O=CCCOO(156) origin: Disproportionation
rxn: OH(5) + O=CCCOO(156) <=> H2O(7) + [O]OCCC=O(279) origin: H_Abstraction
rxn: OH(5) + O=CCCOO(156) <=> H2O(7) + O=C[CH]COO(280) origin: H_Abstraction
rxn: OH(5) + O=CCCOO(156) <=> H2O(7) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: OH(5) + O=CCCOO(156) <=> H2O(7) + O=[C]CCOO(282) origin: H_Abstraction
rxn: OH(5) + O=CCCOO(156) <=> OO[CH]CCOO(234) origin: R_Addition_MultipleBond
rxn: OH(5) + O=CCCOO(156) <=> [O]C(O)CCOO(283) origin: R_Addition_MultipleBond
rxn: H(3) + O[CH]CCOO(274) <=> H2(6) + O=CCCOO(156) origin: Disproportionation
rxn: OH(5) + O[CH]CCOO(274) <=> H2O(7) + O=CCCOO(156) origin: Disproportionation
rxn: O2(2) + O[CH]CCOO(274) <=> HO2(10) + O=CCCOO(156) origin: Disproportionation
rxn: H2O2(11) + [O]OCCC=O(279) <=> HO2(10) + O=CCCOO(156) origin: H_Abstraction
rxn: H2O2(11) + O=C[CH]COO(280) <=> HO2(10) + O=CCCOO(156) origin: H_Abstraction
rxn: HO2(10) + O=CCCOO(156) <=> H2O2(11) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: H2O2(11) + O=[C]CCOO(282) <=> HO2(10) + O=CCCOO(156) origin: H_Abstraction
rxn: HO2(10) + O[CH]CCOO(274) <=> H2O2(11) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]O(55) + [O]OCCC=O(279) <=> CO2(13) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]O(55) + O=C[CH]COO(280) <=> CO2(13) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]O(55) + O=CC[CH]OO(281) <=> CO2(13) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]O(55) + O=[C]CCOO(282) <=> CO2(13) + O=CCCOO(156) origin: Disproportionation
rxn: [O]C=O(56) + [O]OCCC=O(279) <=> CO2(13) + O=CCCOO(156) origin: Disproportionation
rxn: [O]C=O(56) + O=C[CH]COO(280) <=> CO2(13) + O=CCCOO(156) origin: Disproportionation
rxn: [O]C=O(56) + O=CC[CH]OO(281) <=> CO2(13) + O=CCCOO(156) origin: Disproportionation
rxn: [O]C=O(56) + O=[C]CCOO(282) <=> CO2(13) + O=CCCOO(156) origin: Disproportionation
rxn: HCO(14) + O[CH]CCOO(274) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH2OH(30) + [O]OCCC=O(279) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH2OH(30) + O=C[CH]COO(280) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH2OH(30) + O=CC[CH]OO(281) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH2OH(30) + O=[C]CCOO(282) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH3O(24) + [O]OCCC=O(279) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH3O(24) + O=C[CH]COO(280) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH3O(24) + O=CC[CH]OO(281) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH3O(24) + O=[C]CCOO(282) <=> CH2O(18) + O=CCCOO(156) origin: Disproportionation
rxn: CH2(17) + O[CH]CCOO(274) <=> CH3(19) + O=CCCOO(156) origin: Disproportionation
rxn: CH4(28) + [O]OCCC=O(279) <=> CH3(19) + O=CCCOO(156) origin: H_Abstraction
rxn: CH3(19) + O=CCCOO(156) <=> CH4(28) + O=C[CH]COO(280) origin: H_Abstraction
rxn: CH3(19) + O=CCCOO(156) <=> CH4(28) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: CH3(19) + O=CCCOO(156) <=> CH4(28) + O=[C]CCOO(282) origin: H_Abstraction
rxn: C2H(20) + O[CH]CCOO(274) <=> C2H2(21) + O=CCCOO(156) origin: Disproportionation
rxn: C2H3(26) + [O]OCCC=O(279) <=> C2H2(21) + O=CCCOO(156) origin: Disproportionation
rxn: C2H3(26) + O=C[CH]COO(280) <=> C2H2(21) + O=CCCOO(156) origin: Disproportionation
rxn: C2H3(26) + O=CC[CH]OO(281) <=> C2H2(21) + O=CCCOO(156) origin: Disproportionation
rxn: C2H3(26) + O=[C]CCOO(282) <=> C2H2(21) + O=CCCOO(156) origin: Disproportionation
rxn: CH3O(24) + O=CCCOO(156) <=> CH3OH(31) + [O]OCCC=O(279) origin: H_Abstraction
rxn: CH3O(24) + O=CCCOO(156) <=> CH3OH(31) + O=C[CH]COO(280) origin: H_Abstraction
rxn: CH3O(24) + O=CCCOO(156) <=> CH3OH(31) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: CH3O(24) + O=CCCOO(156) <=> CH3OH(31) + O=[C]CCOO(282) origin: H_Abstraction
rxn: HCCO(32) + O[CH]CCOO(274) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: C=[C]O(39) + [O]OCCC=O(279) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: C=[C]O(39) + O=C[CH]COO(280) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: C=[C]O(39) + O=CC[CH]OO(281) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: C=[C]O(39) + O=[C]CCOO(282) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: CH3CO(33) + [O]OCCC=O(279) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: CH3CO(33) + O=C[CH]COO(280) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: CH3CO(33) + O=CC[CH]OO(281) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: CH3CO(33) + O=[C]CCOO(282) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: CH2CHO(34) + [O]OCCC=O(279) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: CH2CHO(34) + O=C[CH]COO(280) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: CH2CHO(34) + O=CC[CH]OO(281) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: CH2CHO(34) + O=[C]CCOO(282) <=> CH2CO(25) + O=CCCOO(156) origin: Disproportionation
rxn: C2H3(26) + O[CH]CCOO(274) <=> C2H4(27) + O=CCCOO(156) origin: Disproportionation
rxn: C2H5(29) + [O]OCCC=O(279) <=> C2H4(27) + O=CCCOO(156) origin: Disproportionation
rxn: C2H5(29) + O=C[CH]COO(280) <=> C2H4(27) + O=CCCOO(156) origin: Disproportionation
rxn: C2H5(29) + O=CC[CH]OO(281) <=> C2H4(27) + O=CCCOO(156) origin: Disproportionation
rxn: C2H5(29) + O=[C]CCOO(282) <=> C2H4(27) + O=CCCOO(156) origin: Disproportionation
rxn: CH3(19) + O[CH]CCOO(274) <=> CH4(28) + O=CCCOO(156) origin: Disproportionation
rxn: C2H6(36) + [O]OCCC=O(279) <=> C2H5(29) + O=CCCOO(156) origin: H_Abstraction
rxn: C2H5(29) + O=CCCOO(156) <=> C2H6(36) + O=C[CH]COO(280) origin: H_Abstraction
rxn: C2H5(29) + O=CCCOO(156) <=> C2H6(36) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: C2H6(36) + O=[C]CCOO(282) <=> C2H5(29) + O=CCCOO(156) origin: H_Abstraction
rxn: CH3O(24) + O[CH]CCOO(274) <=> CH3OH(31) + O=CCCOO(156) origin: Disproportionation
rxn: CH2OH(30) + O[CH]CCOO(274) <=> CH3OH(31) + O=CCCOO(156) origin: Disproportionation
rxn: CH3CO(33) + O=CCCOO(156) <=> CH3CHO(35) + [O]OCCC=O(279) origin: H_Abstraction
rxn: CH3CHO(35) + O=C[CH]COO(280) <=> CH3CO(33) + O=CCCOO(156) origin: H_Abstraction
rxn: CH3CHO(35) + O=CC[CH]OO(281) <=> CH3CO(33) + O=CCCOO(156) origin: H_Abstraction
rxn: CH3CHO(35) + O=[C]CCOO(282) <=> CH3CO(33) + O=CCCOO(156) origin: H_Abstraction
rxn: CH2CHO(34) + O=CCCOO(156) <=> CH3CHO(35) + [O]OCCC=O(279) origin: H_Abstraction
rxn: CH3CHO(35) + O=C[CH]COO(280) <=> CH2CHO(34) + O=CCCOO(156) origin: H_Abstraction
rxn: CH3CHO(35) + O=CC[CH]OO(281) <=> CH2CHO(34) + O=CCCOO(156) origin: H_Abstraction
rxn: CH2CHO(34) + O=CCCOO(156) <=> CH3CHO(35) + O=[C]CCOO(282) origin: H_Abstraction
rxn: C=CO(106) + [O]OCCC=O(279) <=> CH2CHO(34) + O=CCCOO(156) origin: H_Abstraction
rxn: C=CO(106) + O=C[CH]COO(280) <=> CH2CHO(34) + O=CCCOO(156) origin: H_Abstraction
rxn: C=CO(106) + O=CC[CH]OO(281) <=> CH2CHO(34) + O=CCCOO(156) origin: H_Abstraction
rxn: C=CO(106) + O=[C]CCOO(282) <=> CH2CHO(34) + O=CCCOO(156) origin: H_Abstraction
rxn: CH2CHO(34) + O[CH]CCOO(274) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: CH3CO(33) + O[CH]CCOO(274) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]O(75) + [O]OCCC=O(279) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]O(75) + O=C[CH]COO(280) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]O(75) + O=CC[CH]OO(281) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]O(75) + O=[C]CCOO(282) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: CC[O](76) + [O]OCCC=O(279) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: CC[O](76) + O=C[CH]COO(280) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: CC[O](76) + O=CC[CH]OO(281) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: CC[O](76) + O=[C]CCOO(282) <=> CH3CHO(35) + O=CCCOO(156) origin: Disproportionation
rxn: C2H5(29) + O[CH]CCOO(274) <=> C2H6(36) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]C(37) + O[CH]CCOO(274) <=> O=CCCOO(156) + propane(1) origin: Disproportionation
rxn: [CH2]CC(38) + O[CH]CCOO(274) <=> O=CCCOO(156) + propane(1) origin: Disproportionation
rxn: O=CCCOO(156) + C[CH]C(37) <=> [O]OCCC=O(279) + propane(1) origin: H_Abstraction
rxn: O=C[CH]COO(280) + propane(1) <=> O=CCCOO(156) + C[CH]C(37) origin: H_Abstraction
rxn: O=CCCOO(156) + C[CH]C(37) <=> O=CC[CH]OO(281) + propane(1) origin: H_Abstraction
rxn: O=[C]CCOO(282) + propane(1) <=> O=CCCOO(156) + C[CH]C(37) origin: H_Abstraction
rxn: [O]OCCC=O(279) + CC(C)OO(54) <=> O=CCCOO(156) + CC(C)O[O](47) origin: H_Abstraction
rxn: O=C[CH]COO(280) + CC(C)OO(54) <=> O=CCCOO(156) + CC(C)O[O](47) origin: H_Abstraction
rxn: O=CC[CH]OO(281) + CC(C)OO(54) <=> O=CCCOO(156) + CC(C)O[O](47) origin: H_Abstraction
rxn: O=[C]CCOO(282) + CC(C)OO(54) <=> O=CCCOO(156) + CC(C)O[O](47) origin: H_Abstraction
rxn: CO[O](44) + O=CCCOO(156) <=> COO(63) + [O]OCCC=O(279) origin: H_Abstraction
rxn: COO(63) + O=C[CH]COO(280) <=> CO[O](44) + O=CCCOO(156) origin: H_Abstraction
rxn: COO(63) + O=CC[CH]OO(281) <=> CO[O](44) + O=CCCOO(156) origin: H_Abstraction
rxn: COO(63) + O=[C]CCOO(282) <=> CO[O](44) + O=CCCOO(156) origin: H_Abstraction
rxn: CC(C)O[O](47) + O[CH]CCOO(274) <=> O=CCCOO(156) + CC(C)OO(54) origin: Disproportionation
rxn: C[C](C)OO(66) + O[CH]CCOO(274) <=> O=CCCOO(156) + CC(C)OO(54) origin: Disproportionation
rxn: C[C](C)OO(66) + [O]CCCOO(233) <=> O=CCCOO(156) + CC(C)OO(54) origin: Disproportionation
rxn: [CH2]C(C)OO(58) + O[CH]CCOO(274) <=> O=CCCOO(156) + CC(C)OO(54) origin: Disproportionation
rxn: [CH2]C(C)OO(58) + [O]CCCOO(233) <=> O=CCCOO(156) + CC(C)OO(54) origin: Disproportionation
rxn: CO[O](44) + O[CH]CCOO(274) <=> COO(63) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]OO(71) + O[CH]CCOO(274) <=> COO(63) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]OO(71) + [O]CCCOO(233) <=> COO(63) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]C=C(112) + O[CH]CCOO(274) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]C=C(112) + [O]CCCOO(233) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: C=[C]C(113) + O[CH]CCOO(274) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: C=[C]C(113) + [O]CCCOO(233) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: [CH]=CC(114) + O[CH]CCOO(274) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: [CH]=CC(114) + [O]CCCOO(233) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: [O]OCCC=O(279) + [CH2]CC(38) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: O=C[CH]COO(280) + [CH2]CC(38) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: O=CC[CH]OO(281) + [CH2]CC(38) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]CCOO(282) + [CH2]CC(38) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: [O]OCCC=O(279) + C[CH]C(37) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: O=C[CH]COO(280) + C[CH]C(37) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: O=CC[CH]OO(281) + C[CH]C(37) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]CCOO(282) + C[CH]C(37) <=> C=CC(41) + O=CCCOO(156) origin: Disproportionation
rxn: O=CCCOO(156) + [CH2]CC(38) <=> [O]OCCC=O(279) + propane(1) origin: H_Abstraction
rxn: O=CCCOO(156) + [CH2]CC(38) <=> O=C[CH]COO(280) + propane(1) origin: H_Abstraction
rxn: O=CCCOO(156) + [CH2]CC(38) <=> O=CC[CH]OO(281) + propane(1) origin: H_Abstraction
rxn: O=CCCOO(156) + [CH2]CC(38) <=> O=[C]CCOO(282) + propane(1) origin: H_Abstraction
rxn: [O]OCCC=O(279) + CCCOO(145) <=> O=CCCOO(156) + CCCO[O](143) origin: H_Abstraction
rxn: O=C[CH]COO(280) + CCCOO(145) <=> O=CCCOO(156) + CCCO[O](143) origin: H_Abstraction
rxn: O=CC[CH]OO(281) + CCCOO(145) <=> O=CCCOO(156) + CCCO[O](143) origin: H_Abstraction
rxn: O=[C]CCOO(282) + CCCOO(145) <=> O=CCCOO(156) + CCCO[O](143) origin: H_Abstraction
rxn: O=CCCOO(156) + [CH2]CCOO(150) <=> [O]OCCC=O(279) + CCCOO(145) origin: H_Abstraction
rxn: O=CCCOO(156) + [CH2]CCOO(150) <=> O=C[CH]COO(280) + CCCOO(145) origin: H_Abstraction
rxn: O=CCCOO(156) + [CH2]CCOO(150) <=> O=CC[CH]OO(281) + CCCOO(145) origin: H_Abstraction
rxn: O=CCCOO(156) + [CH2]CCOO(150) <=> O=[C]CCOO(282) + CCCOO(145) origin: H_Abstraction
rxn: O=CCCOO(156) + [O]OCCCOO(155) <=> [O]OCCC=O(279) + OOCCCOO(158) origin: H_Abstraction
rxn: O=C[CH]COO(280) + OOCCCOO(158) <=> O=CCCOO(156) + [O]OCCCOO(155) origin: H_Abstraction
rxn: O=CC[CH]OO(281) + OOCCCOO(158) <=> O=CCCOO(156) + [O]OCCCOO(155) origin: H_Abstraction
rxn: O=[C]CCOO(282) + OOCCCOO(158) <=> O=CCCOO(156) + [O]OCCCOO(155) origin: H_Abstraction
rxn: CCCO[O](143) + O[CH]CCOO(274) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: C[CH]COO(120) + O[CH]CCOO(274) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: C[CH]COO(120) + [O]CCCOO(233) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: CC[CH]OO(159) + O[CH]CCOO(274) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: CC[CH]OO(159) + [O]CCCOO(233) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: [CH2]CCOO(150) + O[CH]CCOO(274) <=> O=CCCOO(156) + CCCOO(145) origin: Disproportionation
rxn: CCOO(169) + [O]OCCC=O(279) <=> CCO[O](46) + O=CCCOO(156) origin: H_Abstraction
rxn: CCOO(169) + O=C[CH]COO(280) <=> CCO[O](46) + O=CCCOO(156) origin: H_Abstraction
rxn: CCOO(169) + O=CC[CH]OO(281) <=> CCO[O](46) + O=CCCOO(156) origin: H_Abstraction
rxn: CCOO(169) + O=[C]CCOO(282) <=> CCO[O](46) + O=CCCOO(156) origin: H_Abstraction
rxn: [O]OC=O(102) + O=CCCOO(156) <=> O=COO(177) + [O]OCCC=O(279) origin: H_Abstraction
rxn: O=COO(177) + O=C[CH]COO(280) <=> [O]OC=O(102) + O=CCCOO(156) origin: H_Abstraction
rxn: O=COO(177) + O=CC[CH]OO(281) <=> [O]OC=O(102) + O=CCCOO(156) origin: H_Abstraction
rxn: [O]OC=O(102) + O=CCCOO(156) <=> O=COO(177) + O=[C]CCOO(282) origin: H_Abstraction
rxn: CC(=O)O[O](72) + O=CCCOO(156) <=> CC(=O)OO(187) + [O]OCCC=O(279) origin: H_Abstraction
rxn: CC(=O)OO(187) + O=C[CH]COO(280) <=> CC(=O)O[O](72) + O=CCCOO(156) origin: H_Abstraction
rxn: CC(=O)O[O](72) + O=CCCOO(156) <=> CC(=O)OO(187) + O=CC[CH]OO(281) origin: H_Abstraction
rxn: CC(=O)O[O](72) + O=CCCOO(156) <=> CC(=O)OO(187) + O=[C]CCOO(282) origin: H_Abstraction
rxn: [O]OC=O(102) + O[CH]CCOO(274) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]OO(191) + O[CH]CCOO(274) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]OO(191) + [O]CCCOO(233) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: O[CH]OO(192) + [O]OCCC=O(279) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: O[CH]OO(192) + O=C[CH]COO(280) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: O[CH]OO(192) + O=CC[CH]OO(281) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: O[CH]OO(192) + O=[C]CCOO(282) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: [O]COO(52) + [O]OCCC=O(279) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: [O]COO(52) + O=C[CH]COO(280) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: [O]COO(52) + O=CC[CH]OO(281) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: [O]COO(52) + O=[C]CCOO(282) <=> O=COO(177) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]OOC(130) + O[CH]CCOO(274) <=> COOC(93) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]OOC(130) + [O]CCCOO(233) <=> COOC(93) + O=CCCOO(156) origin: Disproportionation
rxn: CCO[O](46) + O[CH]CCOO(274) <=> CCOO(169) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]OO(65) + O[CH]CCOO(274) <=> CCOO(169) + O=CCCOO(156) origin: Disproportionation
rxn: C[CH]OO(65) + [O]CCCOO(233) <=> CCOO(169) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]COO(53) + O[CH]CCOO(274) <=> CCOO(169) + O=CCCOO(156) origin: Disproportionation
rxn: [CH2]COO(53) + [O]CCCOO(233) <=> CCOO(169) + O=CCCOO(156) origin: Disproportionation
rxn: O[CH]CCOO(274) + [O]OCCCOO(155) <=> O=CCCOO(156) + OOCCCOO(158) origin: Disproportionation
rxn: O[CH]CCOO(274) + OOC[CH]COO(157) <=> O=CCCOO(156) + OOCCCOO(158) origin: Disproportionation
rxn: [O]CCCOO(233) + OOC[CH]COO(157) <=> O=CCCOO(156) + OOCCCOO(158) origin: Disproportionation
rxn: O[CH]CCOO(274) + OO[CH]CCOO(234) <=> O=CCCOO(156) + OOCCCOO(158) origin: Disproportionation
rxn: [O]CCCOO(233) + OO[CH]CCOO(234) <=> O=CCCOO(156) + OOCCCOO(158) origin: Disproportionation
rxn: [O]OCCC=O(279) + O[CH]CCOO(274) <=> O=CCCOO(156) + O=CCCOO(156) origin: Disproportionation
rxn: [O]OCCC=O(279) + [O]CCCOO(233) <=> O=CCCOO(156) + O=CCCOO(156) origin: Disproportionation
rxn: O=C[CH]COO(280) + O[CH]CCOO(274) <=> O=CCCOO(156) + O=CCCOO(156) origin: Disproportionation
rxn: O=C[CH]COO(280) + [O]CCCOO(233) <=> O=CCCOO(156) + O=CCCOO(156) origin: Disproportionation
rxn: O=CC[CH]OO(281) + O[CH]CCOO(274) <=> O=CCCOO(156) + O=CCCOO(156) origin: Disproportionation
rxn: O=CC[CH]OO(281) + [O]CCCOO(233) <=> O=CCCOO(156) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]CCOO(282) + O[CH]CCOO(274) <=> O=CCCOO(156) + O=CCCOO(156) origin: Disproportionation
rxn: O=[C]CCOO(282) + [O]CCCOO(233) <=> O=CCCOO(156) + O=CCCOO(156) origin: Disproportionation
rxn: H(3) + O=CCC=O(284) <=> [O]CCC=O(135) origin: R_Addition_MultipleBond
rxn: O=CC[CH]O(285) <=> [O]CCC=O(135) origin: intra_H_migration
rxn: [O]CCC=O(135) <=> [O]C=CCO(286) origin: intra_H_migration
rxn: [O]CCC=O(135) <=> O=[C]CCO(262) origin: intra_H_migration
rxn: [O]OCC=O(73) <=> OH(5) + O=CC=O(287) origin: intra_H_migration
rxn: O=[C]COO(108) <=> [O]OCC=O(73) origin: intra_H_migration
rxn: OH(5) + O=CCOO(236) <=> H2O(7) + [O]OCC=O(73) origin: H_Abstraction
rxn: CH2O(18) + [O]OCC=O(73) <=> HCO(14) + O=CCOO(236) origin: H_Abstraction
rxn: CH2O(18) + [O]OCC=O(73) <=> [CH2]OOOCC=O(288) origin: R_Addition_MultipleBond
rxn: CH2O(18) + [O]OCC=O(73) <=> [O]COOCC=O(289) origin: R_Addition_MultipleBond
rxn: HCCO(32) + O=CCOO(236) <=> CH2CO(25) + [O]OCC=O(73) origin: H_Abstraction
rxn: C2H3(26) + O=CCOO(236) <=> [O]OCC=O(73) + C2H4(27) origin: H_Abstraction
rxn: CH2CHO(34) + O=CCOO(236) <=> [O]OCC=O(73) + CH3CHO(35) origin: H_Abstraction
rxn: [O]OCC=O(73) + CH3CHO(35) <=> CH3CO(33) + O=CCOO(236) origin: H_Abstraction
rxn: O=CCOO(236) + C[CH]C(37) <=> [O]OCC=O(73) + propane(1) origin: H_Abstraction
rxn: O=CCOO(236) + [CH2]CC(38) <=> [O]OCC=O(73) + propane(1) origin: H_Abstraction
rxn: [O]OCC=O(73) + CC(C)OO(54) <=> O=CCOO(236) + CC(C)O[O](47) origin: H_Abstraction
rxn: O=CCOO(236) + C[C](C)OO(66) <=> [O]OCC=O(73) + CC(C)OO(54) origin: H_Abstraction
rxn: O=CCOO(236) + [CH2]C(C)OO(58) <=> [O]OCC=O(73) + CC(C)OO(54) origin: H_Abstraction
rxn: COO(63) + [O]OCC=O(73) <=> CO[O](44) + O=CCOO(236) origin: H_Abstraction
rxn: [CH2]OO(71) + O=CCOO(236) <=> COO(63) + [O]OCC=O(73) origin: H_Abstraction

Observables Test Case: Oxidation Comparison

The following observables did not match:

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

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

oxidation Failed Observable Testing ❌
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:40
Current: Execution time (DD:HH:MM:SS): 00:00:00:40
Reference: Memory used: 841.98 MB
Current: Memory used: 843.66 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌
Errors occurred during edge comparison ⚠️ Traceback (most recent call last): File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 365, in execute surface_path1 = kwargs['surface_path1'] KeyError: 'surface_path1'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "/home/runner/work/RMG-Py/RMG-Py/scripts/checkModels.py", line 301, in
error = main()
File "/home/runner/work/RMG-Py/RMG-Py/scripts/checkModels.py", line 78, in main
error = check(name, bench_chemkin, bench_species_dict, test_chemkin, test_species_dict)
File "/home/runner/work/RMG-Py/RMG-Py/scripts/checkModels.py", line 92, in check
execute(benchChemkin, benchSpeciesDict, bench_thermo, testChemkin, testSpeciesDict, test_thermo, **kwargs)
File "/home/runner/work/RMG-Py/RMG-Py/rmgpy/tools/diffmodels.py", line 376, in execute
model2.species, model2.reactions = load_chemkin_file(chemkin2, species_dict2, thermo_path=thermo2)
File "rmgpy/chemkin.pyx", line 1056, in rmgpy.chemkin.load_chemkin_file
_process_duplicate_reactions(reaction_list)
File "rmgpy/chemkin.pyx", line 1160, in rmgpy.chemkin._process_duplicate_reactions
raise ChemkinError('Encountered unmarked duplicate reaction {0}.'.format(reaction1))
rmgpy.exceptions.ChemkinError: Encountered unmarked duplicate reaction O2(2) + HOSO2(26) <=> SO3(16) + HO2(10).

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): 00:00:00:25
Reference: Memory used: 933.87 MB
Current: Memory used: 934.13 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): 00:00:02:59
Current: Execution time (DD:HH:MM:SS): 00:00:02:17
Reference: Memory used: 2427.66 MB
Current: Memory used: 2290.23 MB

RMS_constantVIdealGasReactor_superminimal Passed Core Comparison ✅

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

RMS_constantVIdealGasReactor_superminimal Passed Edge Comparison ✅

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

Observables Test Case: RMS_constantVIdealGasReactor_superminimal Comparison

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

RMS_constantVIdealGasReactor_superminimal Passed Observable Testing ✅

Regression test RMS_CSTR_liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:12:54
Current: Execution time (DD:HH:MM:SS): 00:00:16:24
Reference: Memory used: 2855.99 MB
Current: Memory used: 3237.57 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 35 species.
Test model has 36 species. ❌
Original model has 198 reactions.
Test model has 199 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CCC(C)O(99)
The tested model has 1 reactions that the original model does not have. ❌
rxn: CCCC(C)[O](41) <=> [CH2]CCC(C)O(99) origin: intra_H_migration

RMS_CSTR_liquid_oxidation Passed Edge Comparison ✅

Original model has 107 species.
Test model has 107 species. ✅
Original model has 549 reactions.
Test model has 549 reactions. ✅

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): 00:00:00:30
Current: Execution time (DD:HH:MM:SS): 00:00:00:35
Reference: Memory used: 699.56 MB
Current: Memory used: 726.54 MB

fragment Failed Core Comparison ❌

Original model has 10 species.
Test model has 11 species. ❌
Original model has 2 reactions.
Test model has 3 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CR(14)
The tested model has 1 reactions that the original model does not have. ❌
rxn: [CH2]CR(14) + C[CH2](3) <=> RCCCC(2) origin: R_Recombination

fragment Failed Edge Comparison ❌

Original model has 33 species.
Test model has 44 species. ❌
Original model has 47 reactions.
Test model has 85 reactions. ❌
The tested model has 11 species that the original model does not have. ❌
spc: C=CR(30)
spc: CC(31)
spc: CCR(32)
spc: CCCCC(33)
spc: CCCCCR(34)
spc: CCCC(35)
spc: CCCL(36)
spc: CCCR(37)
spc: RCCCL(38)
spc: RCCCR(39)
spc: RCCCCR(40)
The tested model has 38 reactions that the original model does not have. ❌
rxn: [H](8) + C=C(22) <=> C[CH2](3) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CR(30) <=> [CH2]CR(14) origin: R_Addition_MultipleBond
rxn: C[CH2](3) + LCCCC(1) <=> CC(31) + CC[CH]CL(7) origin: H_Abstraction
rxn: C[CH2](3) + LCCCC(1) <=> CC(31) + C[CH]CCL(11) origin: H_Abstraction
rxn: C[CH2](3) + LCCCC(1) <=> CC(31) + CCC[CH]L(12) origin: H_Abstraction
rxn: CC(31) + [CH2]CCCL(13) <=> C[CH2](3) + LCCCC(1) origin: H_Abstraction
rxn: [CH2]CR(14) + LCCCC(1) <=> CCR(32) + CC[CH]CL(7) origin: H_Abstraction
rxn: [CH2]CR(14) + LCCCC(1) <=> CCR(32) + C[CH]CCL(11) origin: H_Abstraction
rxn: [CH2]CR(14) + LCCCC(1) <=> CCR(32) + CCC[CH]L(12) origin: H_Abstraction
rxn: CCR(32) + [CH2]CCCL(13) <=> [CH2]CR(14) + LCCCC(1) origin: H_Abstraction
rxn: C[CH2](3) + RCCCC(2) <=> CC(31) + CC[CH]CR(16) origin: H_Abstraction
rxn: C[CH2](3) + RCCCC(2) <=> CC(31) + C[CH]CCR(18) origin: H_Abstraction
rxn: C[CH2](3) + RCCCC(2) <=> CC(31) + CCC[CH]R(19) origin: H_Abstraction
rxn: CC(31) + [CH2]CCCR(20) <=> C[CH2](3) + RCCCC(2) origin: H_Abstraction
rxn: [CH2]CR(14) + RCCCC(2) <=> CCR(32) + CC[CH]CR(16) origin: H_Abstraction
rxn: [CH2]CR(14) + RCCCC(2) <=> CCR(32) + C[CH]CCR(18) origin: H_Abstraction
rxn: [CH2]CR(14) + RCCCC(2) <=> CCR(32) + CCC[CH]R(19) origin: H_Abstraction
rxn: CCR(32) + [CH2]CCCR(20) <=> [CH2]CR(14) + RCCCC(2) origin: H_Abstraction
rxn: C[CH2](3) + [CH2]CC(5) <=> C=C(22) + CCC(23) origin: Disproportionation
rxn: C[CH2](3) + [CH2]CC(5) <=> CC(31) + C=CC(21) origin: Disproportionation
rxn: C[CH2](3) + [CH2]CC(5) <=> CCCCC(33) origin: R_Recombination
rxn: [CH2]CR(14) + [CH2]CC(5) <=> C=CR(30) + CCC(23) origin: Disproportionation
rxn: [CH2]CR(14) + [CH2]CC(5) <=> CCR(32) + C=CC(21) origin: Disproportionation
rxn: [CH2]CR(14) + [CH2]CC(5) <=> CCCCCR(34) origin: R_Recombination
rxn: C[CH2](3) + C[CH2](3) <=> C=C(22) + CC(31) origin: Disproportionation
rxn: C[CH2](3) + C[CH2](3) <=> CCCC(35) origin: R_Recombination
rxn: [CH2]L(6) + C[CH2](3) <=> CL(24) + C=C(22) origin: Disproportionation
rxn: [CH2]L(6) + C[CH2](3) <=> CCCL(36) origin: R_Recombination
rxn: [CH2]R(15) + C[CH2](3) <=> CR(27) + C=C(22) origin: Disproportionation
rxn: [CH2]R(15) + C[CH2](3) <=> CCCR(37) origin: R_Recombination
rxn: [CH2]CR(14) + C[CH2](3) <=> C=CR(30) + CC(31) origin: Disproportionation
rxn: [CH2]CR(14) + C[CH2](3) <=> C=C(22) + CCR(32) origin: Disproportionation
rxn: [CH2]L(6) + [CH2]CR(14) <=> CL(24) + C=CR(30) origin: Disproportionation
rxn: [CH2]L(6) + [CH2]CR(14) <=> RCCCL(38) origin: R_Recombination
rxn: [CH2]R(15) + [CH2]CR(14) <=> CR(27) + C=CR(30) origin: Disproportionation
rxn: [CH2]R(15) + [CH2]CR(14) <=> RCCCR(39) origin: R_Recombination
rxn: [CH2]CR(14) + [CH2]CR(14) <=> C=CR(30) + CCR(32) origin: Disproportionation
rxn: [CH2]CR(14) + [CH2]CR(14) <=> RCCCCR(40) origin: R_Recombination

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): 00:00:02:44
Reference: Memory used: 2429.82 MB
Current: Memory used: 2554.22 MB

RMS_constantVIdealGasReactor_fragment Failed Core Comparison ❌

Original model has 10 species.
Test model has 11 species. ❌
Original model has 2 reactions.
Test model has 3 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: [CH2]CR(14)
The tested model has 1 reactions that the original model does not have. ❌
rxn: [CH2]CR(14) + C[CH2](3) <=> RCCCC(2) origin: R_Recombination

RMS_constantVIdealGasReactor_fragment Failed Edge Comparison ❌

Original model has 27 species.
Test model has 28 species. ❌
Original model has 24 reactions.
Test model has 26 reactions. ❌
The tested model has 1 species that the original model does not have. ❌
spc: C=CR(24)
The tested model has 2 reactions that the original model does not have. ❌
rxn: [H](8) + C=C(22) <=> C[CH2](3) origin: R_Addition_MultipleBond
rxn: [H](8) + C=CR(24) <=> [CH2]CR(14) origin: R_Addition_MultipleBond

Observables Test Case: RMS_constantVIdealGasReactor_fragment Comparison

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

RMS_constantVIdealGasReactor_fragment Passed Observable Testing ✅
Errors occurred during observable testing ⚠️ WARNING:root:Initial mole fractions do not sum to one; normalizing.

Regression test minimal_surface:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:32
Current: Execution time (DD:HH:MM:SS): 00:00:00:31
Reference: Memory used: 849.81 MB
Current: Memory used: 845.61 MB

minimal_surface Failed Core Comparison ❌

Original model has 11 species.
Test model has 12 species. ❌
Original model has 3 reactions.
Test model has 3 reactions. ✅
The tested model has 1 species that the original model does not have. ❌
spc: CH3X(9)

minimal_surface Failed Edge Comparison ❌

Original model has 38 species.
Test model has 43 species. ❌
Original model has 38 reactions.
Test model has 51 reactions. ❌
The tested model has 5 species that the original model does not have. ❌
spc: CC(38)
spc: CC(=O)[O]Pt
spc: COCPt
spc: O[C]#Pt
spc: CC.Pt
The tested model has 13 reactions that the original model does not have. ❌
rxn: X(3) + [CH3](19) <=> CH3X(9) origin: Surface_Adsorption_Single
rxn: O=C[O][Pt](30) + CH2X(16) <=> CO2X(4) + CH3X(9) origin: Surface_Abstraction_Beta_vdW
rxn: O=[C](O)[Pt](31) + CH2X(16) <=> CO2X(4) + CH3X(9) origin: Surface_Abstraction_Beta_vdW
rxn: X(3) + CC(=O)[O][Pt](35) <=> CO2X(4) + CH3X(9) origin: Surface_Dissociation_Beta_vdW
rxn: X(3) + CO[C](=O)[Pt](36) <=> CO2X(4) + CH3X(9) origin: Surface_Dissociation_Beta_vdW
rxn: O=[CH][Pt](32) + CH2X(16) <=> COX(5) + CH3X(9) origin: Surface_Abstraction
rxn: O[C]#[Pt](37) + CH2X(16) <=> COX(5) + CH3X(9) origin: Surface_Abstraction_Beta
rxn: X(3) + C[C](=O)[Pt](33) <=> COX(5) + CH3X(9) origin: Surface_Dissociation
rxn: HOX(10) + CH2X(16) <=> OX(6) + CH3X(9) origin: Surface_Abstraction
rxn: X(3) + C[O][Pt](34) <=> OX(6) + CH3X(9) origin: Surface_Dissociation
rxn: CH2X(16) + C.[Pt](22) <=> CH3X(9) + CH3X(9) origin: Surface_Abstraction_vdW
rxn: X(3) + X(3) + CC(38) <=> CH3X(9) + CH3X(9) origin: Surface_Adsorption_Dissociative
rxn: X(3) + CC.[Pt](39) <=> CH3X(9) + CH3X(9) origin: Surface_Dissociation_vdW

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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