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Published 20 hours ago • verified publisher icon ReactionMechanismGenerator

RMG-Electrochem

Open mjohnson541 opened this issue 3 years ago • 29 comments

Enables RMG to operate on solid electrolyte interface conditions in Li-ion batteries. Adds Li atoms, adds electrochemical reactions, adds a liquid-catalysis reactor and upgrades tree generation adding corrections for kinetic solvent effect.

mjohnson541 avatar Jun 19 '22 19:06 mjohnson541

This pull request introduces 5 alerts when merging 10314f23ba99229af2a2157d30d6949c922f66e1 into 2a35d62dc547ee21867bb9db2d10055a540cfe70 - view on LGTM.com

new alerts:

  • 2 for Except block handles 'BaseException'
  • 1 for Unused import
  • 1 for Syntax error
  • 1 for Unreachable code

lgtm-com[bot] avatar Jun 19 '22 20:06 lgtm-com[bot]

This pull request introduces 5 alerts when merging 4f6b5db8c580649a3525ab0c6970b8dc0f8b1f9d into e3d0617fbcc43bdf58c770def18baef0dacb7bf0 - view on LGTM.com

new alerts:

  • 2 for Except block handles 'BaseException'
  • 1 for Unused import
  • 1 for Syntax error
  • 1 for Unreachable code

lgtm-com[bot] avatar Sep 09 '22 23:09 lgtm-com[bot]

I rebased, did a few interactive rebases to clean up some fixups and merge conflict markers that had gotten in there, and force pushed.

rwest avatar Jul 18 '23 01:07 rwest

The database tests are failing, because some sample molecules are being made that are charged.

In family 1,2_Insertion_CO, a sample molecule made from node COS returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 *4 O u0 p1 c+1 {2,T}
2 *1 C u0 p1 c-1 {1,T}


Origin Group AdjList:
1 *1 C     u0 p1 c-1 {2,T}
2 *4 [O,S] u0 p1 c+1 {1,T}

ERROR:root:
In family 1,2_Insertion_CO, a sample molecule made from node CO returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 *4 O u0 p1 c+1 {2,T}
2 *1 C u0 p1 c-1 {1,T}


Origin Group AdjList:
1 *1 C u0 p1 c-1 {2,T}
2 *4 O u0 p1 c+1 {1,T}

ERROR:root:
In family 1,2_Insertion_CO, a sample molecule made from node CS returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 *4 S u0 p1 c+1 {2,T}
2 *1 C u0 p1 c-1 {1,T}


Origin Group AdjList:
1 *1 C u0 p1 c-1 {2,T}
2 *4 S u0 p1 c+1 {1,T}

ERROR

Kinetics family 1,2_NH3_elimination: Entry is accessible? ... ERROR:root:
In family 1,2_NH3_elimination, a sample molecule made from node charged returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 *2 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S}
2 *1 N u0 p1 c0 {1,S} {6,S} {7,S}
3 *3 N u0 p2 c-1 {1,S} {8,S}
4 *4 H u0 p0 c0 {1,S}
5    H u0 p0 c0 {1,S}
6    H u0 p0 c0 {2,S}
7    H u0 p0 c0 {2,S}
8    H u0 p0 c0 {3,S}


Origin Group AdjList:
1 *1 N u0 p1 c0 {2,S} {5,S} {6,S}
2 *2 N u0 p0 c+1 {1,S} {3,[S,D]} {4,S}
3 *3 N u0 p2 c-1 {2,[S,D]}
4 *4 H u0 p0 c0 {2,S}
5    H u0 p0 c0 {1,S}
6    H u0 p0 c0 {1,S}

ERROR:root:
In family 1,2_NH3_elimination, a sample molecule made from node chargedS returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 *2 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S}
2 *1 N u0 p1 c0 {1,S} {6,S} {7,S}
3 *3 N u0 p2 c-1 {1,S} {8,S}
4 *4 H u0 p0 c0 {1,S}
5    H u0 p0 c0 {1,S}
6    H u0 p0 c0 {2,S}
7    H u0 p0 c0 {2,S}
8    H u0 p0 c0 {3,S}


Origin Group AdjList:
1 *1 N u0 p1 c0 {2,S} {5,S} {6,S}
2 *2 N u0 p0 c+1 {1,S} {3,S} {4,S}
3 *3 N u0 p2 c-1 {2,S}
4 *4 H u0 p0 c0 {2,S}
5    H u0 p0 c0 {1,S}
6    H u0 p0 c0 {1,S}

ERROR:root:
In family 1,2_NH3_elimination, a sample molecule made from node chargedD returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 *1 N u0 p1 c0 {2,S} {5,S} {6,S}
2 *2 N u0 p0 c+1 {1,S} {3,D} {4,S}
3 *3 N u0 p2 c-1 {2,D}
4 *4 H u0 p0 c0 {2,S}
5    H u0 p0 c0 {1,S}
6    H u0 p0 c0 {1,S}


Origin Group AdjList:
1 *1 N u0 p1 c0 {2,S} {5,S} {6,S}
2 *2 N u0 p0 c+1 {1,S} {3,D} {4,S}
3 *3 N u0 p2 c-1 {2,D}
4 *4 H u0 p0 c0 {2,S}
5    H u0 p0 c0 {1,S}
6    H u0 p0 c0 {1,S}

ERROR
Kinetics family 1,2_NH3_elimination: Recipe applies to group entry? ... ERROR

Kinetics family R_Addition_CSm: Entry is accessible? ... ERROR:root:
In family R_Addition_CSm, a sample molecule made from node CSm returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 *3 S u0 p1 c+1 {2,T}
2 *1 C u0 p1 c-1 {1,T}


Origin Group AdjList:
1 *3 S u0 p1 c+1 {2,T}
2 *1 C u0 p1 c-1 {1,T}

ERROR
Kinetics family R_Addition_CSm: Recipe applies to group entry? ... ERROR

Kinetics family Surface_Adsorption_vdW: Entry is accessible? ... ERROR:root:
In family Surface_Adsorption_vdW, a sample molecule made from node N2O returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 *1 O u0 p2 c0 {2,D}
2    N u0 p0 c+1 {1,D} {3,D}
3    N u0 p2 c-1 {2,D}


Origin Group AdjList:
multiplicity [1]
1    N u0 p0 c+1 {2,D} {3,D}
2 *1 O u0 p2 c0 {1,D}
3    N u0 p2 c-1 {1,D}

ERROR
Kinetics family Surface_Adsorption_vdW: Recipe applies to group entry? ... ERROR

Solvation groups group: Entry is accessible? ... ERROR:root:Problem making sample molecule for group Cs-N5cHHH
1 * Cs u0 {2,S} {3,S} {4,S} {5,S}
2   N  u0 c+1 {1,S}
3   H  u0 {1,S}
4   H  u0 {1,S}
5   H  u0 {1,S}

ERROR:root:Problem making sample molecule for group Cs-N5cCsHH
1 * Cs u0 {2,S} {3,S} {4,S} {5,S}
2   N  u0 c+1 {1,S}
3   Cs u0 {1,S}
4   H  u0 {1,S}
5   H  u0 {1,S}

ERROR:root:
In family group, a sample molecule made from node Cs-N5cHHH returns an unexpectedly charged molecule:
Sample molecule AdjList:
1   N u0 p1 c+1 {2,S} {6,S}
2 * C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
3   H u0 p0 c0 {2,S}
4   H u0 p0 c0 {2,S}
5   H u0 p0 c0 {2,S}
6   H u0 p0 c0 {1,S}


Origin Group AdjList:
1 * Cs u0 {2,S} {3,S} {4,S} {5,S}
2   N  u0 c+1 {1,S}
3   H  u0 {1,S}
4   H  u0 {1,S}
5   H  u0 {1,S}

ERROR:root:
In family group, a sample molecule made from node Cs-N5cCsHH returns an unexpectedly charged molecule:
Sample molecule AdjList:
1   N u0 p1 c+1 {2,S} {9,S}
2 * C u0 p0 c0 {1,S} {3,S} {4,S} {5,S}
3   C u0 p0 c0 {2,S} {6,S} {7,S} {8,S}
4   H u0 p0 c0 {2,S}
5   H u0 p0 c0 {2,S}
6   H u0 p0 c0 {3,S}
7   H u0 p0 c0 {3,S}
8   H u0 p0 c0 {3,S}
9   H u0 p0 c0 {1,S}


Origin Group AdjList:
1 * Cs u0 {2,S} {3,S} {4,S} {5,S}
2   N  u0 c+1 {1,S}
3   Cs u0 {1,S}
4   H  u0 {1,S}
5   H  u0 {1,S}

ERROR

Thermo groups group: Entry is accessible? ... ERROR:root:Problem making sample molecule for group Sc
1 * S ux c+1

ERROR:root:
In family group, a sample molecule made from node Sc returns an unexpectedly charged molecule:
Sample molecule AdjList:
1 * S u0 p2 c+1 {2,S}
2   H u0 p0 c0 {1,S}


Origin Group AdjList:
1 * S ux c+1

ERROR

etc.

looks like they're probably mostly the same cause. Any ideas @mjohnson541 ?

rwest avatar Jul 18 '23 17:07 rwest

Thanks for the help! I meant to get on this last weekend, but I've been ill and now I'm frantically trying to get some urgent calculations done. Hopefully I'll be working on this PR as soon as those launch.

At some point a month or so ago I think I figured out why that was happening, but I don't remember now. Skimming the sample molecule code doesn't seem to be jogging my memory.

mjohnson541 avatar Jul 18 '23 19:07 mjohnson541

I don't believe there was anything inherently wrong with sample molecules generated by make_sample_molecule, however, we were throwing errors if the group atom was a general case of the charged atom so I added a commit to adapt the testing to allow if the group_atom.atomtype[0] is in the atomtypes or one of the atomtypes is a specific case of group_atom.atomtype[0].

mjohnson541 avatar Jul 27 '23 21:07 mjohnson541

Codecov Report

Merging #2316 (5df983b) into main (65dfeca) will decrease coverage by 0.37%. The diff coverage is 27.47%.

@@            Coverage Diff             @@
##             main    #2316      +/-   ##
==========================================
- Coverage   48.54%   48.17%   -0.37%     
==========================================
  Files         110      110              
  Lines       30812    31254     +442     
  Branches     8054     8173     +119     
==========================================
+ Hits        14959    15058      +99     
- Misses      14329    14648     +319     
- Partials     1524     1548      +24
Files Changed Coverage Δ
arkane/encorr/ae.py 71.79% <ø> (ø)
arkane/encorr/bac.py 76.87% <ø> (ø)
rmgpy/molecule/draw.py 57.06% <0.00%> (-0.10%) :arrow_down:
rmgpy/rmg/model.py 38.88% <0.00%> (-0.07%) :arrow_down:
rmgpy/data/kinetics/library.py 40.79% <10.00%> (-1.43%) :arrow_down:
rmgpy/data/solvation.py 50.04% <10.85%> (-6.26%) :arrow_down:
rmgpy/yml.py 11.45% <11.76%> (-0.98%) :arrow_down:
rmgpy/rmg/reactors.py 20.04% <13.04%> (-0.79%) :arrow_down:
rmgpy/data/kinetics/depository.py 51.06% <19.04%> (-9.22%) :arrow_down:
rmgpy/data/kinetics/family.py 47.58% <31.73%> (-1.22%) :arrow_down:
... and 11 more

... and 1 file with indirect coverage changes

:mega: We’re building smart automated test selection to slash your CI/CD build times. Learn more

codecov[bot] avatar Jul 28 '23 00:07 codecov[bot]

The tests are all passing and the regression tests are running properly, but it seems the CI is crashing when doing the regression comparison with baseline. All it seems to give is Error: Process completed with exit code 1.

mjohnson541 avatar Jul 28 '23 00:07 mjohnson541

The tests are all passing and the regression tests are running properly, but it seems the CI is crashing when doing the regression comparison with baseline. All it seems to give is Error: Process completed with exit code 1.

It looks like there was such a huge difference between the baseline and this PR for one of the regression tests that cat failed - see the difference summary here. Any ideas why this PR would result in such huge differences compared to main?

JacksonBurns avatar Jul 28 '23 02:07 JacksonBurns

The differences are mostly likely due to the fact that I've added a significant amount of data to the solute libraries some of which is applicable to this particular model, which is changing some of the thermochemistries.

It doesn't seem like we're missing any of the main chemistry in the liquid oxidation model so I'm not bothered by the differences I see in the regression right now, although we're only able to see the beginning of the regression.

mjohnson541 avatar Jul 28 '23 17:07 mjohnson541

Going to try and introduce a workaround for this, some related issues elsewhere:

  • https://github.com/travis-ci/travis-ci/issues/4704
  • https://gitlab.com/gitlab-org/gitlab-runner/-/issues/29231

JacksonBurns avatar Jul 28 '23 17:07 JacksonBurns

Regression Testing Results

cat: write error: Resource temporarily unavailable cat: write error: Resource temporarily unavailable ⚠️ One or more regression tests failed. Please download the failed results and run the tests locally or check the log to see why.

Detailed regression test results.

Regression test aromatics:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:32 Current: Execution time (DD:HH:MM:SS): 00:00:01:45 Reference: Memory used: 2095.80 MB Current: Memory used: 2085.54 MB

aromatics Passed Core Comparison ✅

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

aromatics Passed Edge Comparison ✅

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

Observables Test Case: Aromatics Comparison

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

aromatics Passed Observable Testing ✅

Regression test liquid_oxidation:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:10 Current: Execution time (DD:HH:MM:SS): 00:00:03:43 Reference: Memory used: 2219.63 MB Current: Memory used: 2208.87 MB

liquid_oxidation Failed Core Comparison ❌

Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: CCH2 spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCOO spc: CCOO(34) spc: CCCCC=O(120) spc: CCCCCO spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(51) spc: CC(CCCOO)OO spc: CC(C[CH]COO)OO(115) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCCO The original model has 75 reactions that the tested model does not have. ❌ rxn: C[CH2](6) + [CH2]CC(5) <=> pentane(2) origin: R_Recombination rxn: CCO[O](29) <=> oxygen(1) + C[CH2](6) origin: R_Recombination rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CCCC(C)O[O](20) <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical rxn: oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation rxn: CCCCCO[O](104) <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)O[O](20) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: [O]O(13) + C[CH2](6) <=> CCOO(34) origin: R_Recombination rxn: CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2) origin: H_Abstraction rxn: CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2) origin: H_Abstraction rxn: CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2) origin: H_Abstraction rxn: [O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34) origin: H_Abstraction rxn: CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + C[CH]CC(C)OO(57) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction rxn: CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: C[CH2](6) + [CH2]CCOO(77) <=> CCCCCOO(105) origin: R_Recombination rxn: CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30) origin: H_Abstraction rxn: [O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17) origin: Disproportionation rxn: OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34) origin: H_Abstraction rxn: [O]O(13) + CCCCCO[O](104) <=> oxygen(1) + [OH](22) + CCCCC[O](128) origin: Peroxyl_Disproportionation rxn: [OH](22) + CCCCC[O](128) <=> CCCCCOO(105) origin: R_Recombination rxn: CCCCCO[O](104) + CCCCCO[O](104) <=> oxygen(1) + CCCCC[O](128) + CCCCC[O](128) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](20) + CCCCCO[O](104) <=> oxygen(1) + CCCC(C)[O](64) + CCCCC[O](128) origin: Peroxyl_Disproportionation rxn: CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCC(CC)O[O](31) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCC[O](128) + CCCCCO[O](104) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCC[O](128) + CC(CC(C)OO)O[O](103) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](128) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCO[O](30) + CCCCC[O](128) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCC[O](128) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29) origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + CCO[O](29) <=> oxygen(1) + O(62) + CC=O(85) origin: Peroxyl_Termination rxn: CCCO[O](30) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: CCCO[O](30) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: [OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: CCCCCO[O](104) <=> [OH](22) + CCCCC=O(120) origin: intra_H_migration rxn: [O]O(13) + CCCCCO[O](104) <=> oxygen(1) + O(62) + CCCCC=O(120) origin: Peroxyl_Termination rxn: oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120) origin: Disproportionation rxn: [O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CCCCC[O](128) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCC[O](128) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCCC[O](128) + CCCCCO[O](104) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: [OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120) origin: Disproportionation rxn: CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CCCCC[O](128) <=> C[CH]CCCO(150) origin: intra_H_migration rxn: [CH2]CCOO(77) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: CCCCCO[O](35) <=> C[CH]CCCOO(51) origin: intra_H_migration rxn: [O]O(13) + C[CH]CCCOO(51) <=> oxygen(1) + CCCCCOO(38) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCCCOO(38) <=> C[CH]CCCOO(51) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(51) + pentane(2) <=> C[CH]CCC(11) + CCCCCOO(38) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCOO(38) <=> C[CH]CCCOO(51) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCOO(51) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCOO(38) origin: H_Abstraction rxn: C[CH]CCCOO(51) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CCCCCOO(38) origin: H_Abstraction rxn: C[CH]CCCOO(51) + CCCCCOO(38) <=> CCCCCO[O](35) + CCCCCOO(38) origin: H_Abstraction rxn: C[CH]CCC(11) + C[CH]CCCOO(51) <=> CC=CCC(16) + CCCCCOO(38) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CCCOO(51) <=> CC=CCC(16) + CCCCCOO(38) origin: Disproportionation rxn: oxygen(1) + C[CH]CCCOO(51) <=> CC(CCCOO)O[O](108) origin: R_Recombination rxn: C[CH]CCCOO(51) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CCCCCOO(38) origin: H_Abstraction rxn: OO(21) + C[CH]CCCOO(51) <=> [O]O(13) + CCCCCOO(38) origin: H_Abstraction rxn: CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(115) origin: intra_H_migration rxn: CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction rxn: C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction rxn: [O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42) origin: H_Abstraction rxn: CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction rxn: C[CH]CCCOO(51) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction rxn: CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: [O]O(13) + C[CH]CCCOO(51) <=> CC(CCCOO)OO(121) origin: R_Recombination rxn: [O]O(13) + CC(C[CH]COO)OO(115) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + pentane(2) origin: H_Abstraction rxn: OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: OO(21) + CC(C[CH]COO)OO(115) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation rxn: C[CH]CCC(11) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation rxn: CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation rxn: CC[CH]CC(7) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation rxn: C[CH]CC(C)OO(32) + CCCCCOO(38) <=> C[CH]CCCOO(51) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> C[CH]CCCOO(51) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: [OH](22) + CCCCCOO(38) <=> O(40) + C[CH]CCCOO(51) origin: H_Abstraction rxn: [OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(CCCOO)O[O](108) origin: H_Abstraction rxn: [OH](22) + CC(CCCOO)OO(121) <=> O(40) + CC(C[CH]COO)OO(115) origin: H_Abstraction rxn: OO(21) + CC(CCCOO)OO(121) <=> [OH](22) + O(40) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(24) + CC(CCCOO)OO(121) <=> O(40) + CCCC(C)[O](39) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)[O](39) <=> [CH2]CCC(C)O(151) origin: intra_H_migration rxn: oxygen(1) + [CH2]CC(5) <=> [O]O(13) + C=CC(18) origin: Disproportionation rxn: [O]O(13) + [CH2]CC(5) <=> OO(21) + C=CC(18) origin: Disproportionation rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(18) + pentane(2) origin: Disproportionation rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> C=CC(18) + pentane(2) origin: Disproportionation rxn: [CH2]CC(5) + CCCC(C)O[O](20) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(18) + pentane(2) origin: Disproportionation rxn: [CH2]CC(5) + CCC(CC)O[O](37) <=> C=CC(18) + CCC(CC)OO(42) origin: Disproportionation rxn: [CH2]CC(5) + CCCCCO[O](35) <=> C=CC(18) + CCCCCOO(38) origin: Disproportionation rxn: [CH2]CC(5) + C[CH]CC(C)OO(32) <=> C=CC(18) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CC(5) + CC(CC(C)OO)O[O](90) <=> C=CC(18) + CC(CC(C)OO)OO(109) origin: Disproportionation rxn: [CH2]CC(5) + C[CH]CCCOO(51) <=> C=CC(18) + CCCCCOO(38) origin: Disproportionation rxn: [CH2]CC(5) + CC(CCCOO)O[O](108) <=> C=CC(18) + CC(CCCOO)OO(121) origin: Disproportionation rxn: [CH2]CC(5) + pentane(2) <=> CCC(168) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH2]CC(5) + pentane(2) <=> CCC(168) + C[CH]CCC(11) origin: H_Abstraction rxn: CCC(168) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(168) origin: H_Abstraction rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(168) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(168) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(24) <=> CCC(168) + C[CH]CC(C)OO(32) origin: H_Abstraction rxn: [CH2]CC(5) + CCC(CC)OO(42) <=> CCC(168) + CCC(CC)O[O](37) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCCOO(38) <=> CCC(168) + CCCCCO[O](35) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCCOO(38) <=> CCC(168) + C[CH]CCCOO(51) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CC(C)OO)OO(109) <=> CCC(168) + CC(CC(C)OO)O[O](90) origin: H_Abstraction rxn: OO(21) + [CH2]CC(5) <=> [O]O(13) + CCC(168) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(CCCOO)O[O](108) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CCCOO)OO(121) <=> CCC(168) + CC(C[CH]COO)OO(115) origin: H_Abstraction rxn: [OH](22) + CCC(168) <=> O(40) + [CH2]CC(5) origin: H_Abstraction rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(18) + CCC(168) origin: Disproportionation rxn: CCCO[O](166) <=> [O]O(13) + C=CC(18) origin: HO2_Elimination_from_PeroxyRadical rxn: [CH2]CC(5) + CC(C[CH]COO)OO(115) <=> C=CC(18) + CC(CCCOO)OO(121) origin: Disproportionation rxn: [OH](22) + [CH2]CC(5) <=> O(40) + C=CC(18) origin: Disproportionation rxn: CCCOO(171) + C[CH]CCCOO(51) <=> CCCO[O](166) + CCCCCOO(38) origin: H_Abstraction rxn: CCCOO(171) + CC(CCCOO)O[O](108) <=> CCCO[O](166) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CCCOO(171) + CC(C[CH]COO)OO(115) <=> CCCO[O](166) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: [CH2]CC(5) + CCCO[O](166) <=> C=CC(18) + CCCOO(171) origin: Disproportionation rxn: [CH2]CC(5) + CCCOO(171) <=> CCCO[O](166) + CCC(168) origin: H_Abstraction rxn: [O]O(13) + CCCO[O](166) <=> oxygen(1) + [OH](22) + CCC[O](189) origin: Peroxyl_Disproportionation rxn: CCCO[O](166) + CCCC(C)O[O](20) <=> oxygen(1) + CCC[O](189) + CCCC(C)[O](39) origin: Peroxyl_Disproportionation rxn: CCCO[O](166) + CCCO[O](166) <=> oxygen(1) + CCC[O](189) + CCC[O](189) origin: Peroxyl_Disproportionation rxn: [OH](22) + CCC[O](189) <=> CCCOO(171) origin: R_Recombination rxn: CCCOO(171) + CCCC(C)OO(24) <=> O(40) + CCC[O](189) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(171) + CCC(CC)OO(42) <=> O(40) + CCC[O](189) + CCC(CC)O[O](37) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(171) + CCCCCOO(38) <=> O(40) + CCC[O](189) + CCCCCO[O](35) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CCOO(99) + CCCCCOO(38) <=> CCCOO(171) + C[CH]CCCOO(51) origin: H_Abstraction rxn: [CH2]CCOO(99) + CC(CCCOO)OO(121) <=> CCCOO(171) + CC(CCCOO)O[O](108) origin: H_Abstraction rxn: CCCOO(171) + CC(CC(C)OO)OO(109) <=> O(40) + CCC[O](189) + CC(CC(C)OO)O[O](90) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCCOO(171) <=> [O]O(13) + O(40) + CCC[O](189) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(171) + CC(CCCOO)OO(121) <=> O(40) + CCC[O](189) + CC(CCCOO)O[O](108) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CCOO(99) + CCC(168) <=> [CH2]CC(5) + CCCOO(171) origin: H_Abstraction rxn: [CH2]CC(5) + [CH2]CCOO(99) <=> C=CC(18) + CCCOO(171) origin: Disproportionation rxn: CCCOO(171) + CCCOO(171) <=> O(40) + CCC[O](189) + CCCO[O](166) origin: Bimolec_Hydroperoxide_Decomposition

liquid_oxidation Failed Edge Comparison ❌

Original model has 202 species. Test model has 214 species. ❌ Original model has 1610 reactions. Test model has 1593 reactions. ❌ The original model has 34 species that the tested model does not have. ❌ spc: COO spc: CCOOOO spc: CCOOOO(86) spc: CCO(89) spc: CCCOOOOCC(90) spc: CCOOOOCC(91) spc: CCOOO spc: [CH2]CC=C(113) spc: C=CC[CH]C(114) spc: C=[C]CCC(117) spc: [CH]=CCCC(118) spc: [CH]CCCC(119) spc: COO(138) spc: CCCC[CH]O(147) spc: CCC[CH]CO(148) spc: CC[CH]CCO(149) spc: C[CH]CCCO(150) spc: [CH2]CCCCO(151) spc: CCCC=CO(182) spc: [CH2]CC=O(183) spc: CC[CH]CC=O(184) spc: [CH2]CCC=O(185) spc: C[CH]CCC=O(186) spc: CCCC=CO spc: [CH2]CCCC=O(188) spc: CCCC[C]=O(189) spc: [CH2]C(C)CCO(190) spc: CC=CCCO(192) spc: C=CCCCO(193) spc: CC(CCCO)OO spc: CCCCC(O)OO spc: CCCC[CH]OOO(197) spc: CCCCC([O])OO(198) spc: CC(CCCO)OO(199) The tested model has 46 species that the original model does not have. ❌ spc: [CH2]C(C)CCOO(103) spc: CC1CCCO1(104) spc: CC=CCCOO(105) spc: C=CCCCOO(106) spc: CC(O)CCCO spc: CC(CCCOO)OO spc: [O]OCCCCOO(111) spc: CC(=O)CCCOO(112) spc: CC([CH]CCOO)OO(113) spc: [CH2]C(CCCOO)OO(114) spc: CC(C[CH]COO)OO(115) spc: CC(CCC=O)OO(116) spc: CC(CCCO[O])OO(117) spc: CC(CCCOO)OO(121) spc: CC([O])CCCOO(122) spc: OOC[CH]CCOO(129) spc: [CH2]C(COO)C(C)OO(130) spc: CC(CC1CO1)OO(131) spc: CC1CC(COO)O1(132) spc: CC(C=CCOO)OO(133) spc: CC(CC=COO)OO(134) spc: CC(CC(O)C[O])OO(136) spc: CC([O])CC(O)COO(137) spc: OOCCCCOO(138) spc: CC(CCC[O])OO(139) spc: OO[CH]CCCOO(140) spc: CCOO(141) spc: CC(CC[CH]OO)OO(142) spc: CC(O)CCCOO(152) spc: [CH2]CCCO(155) spc: C=CCC(C)O(158) spc: [CH2]C(C)O(159) spc: CC(O)CCCOO spc: C=[C]C(182) spc: C[C]C(183) spc: [CH]CC(184) spc: CC(C)OO spc: CC(C)O(193) spc: CC1COC1C(194) spc: C=COC(C)C(195) spc: C=CCOCC(197) spc: CCCOOO(201) spc: CC[CH]O(204) spc: [CH2]CCO(206) spc: C[CH]OOCCC(210) spc: CCCOC(C)O

Non-identical thermo! ❌ original: [H] tested: [H]

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
53.03 26.58 4.97 4.97 4.97 4.97 4.97 4.97 4.97
52.18 24.75 4.97 4.97 4.97 4.97 4.97 4.97 4.97

thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 656 reactions that the tested model does not have. ❌ rxn: CCO[O](29) <=> oxygen(1) + C[CH2](6) origin: R_Recombination rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)O[O](31) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: [O]O(13) + C[CH2](6) <=> CCOO(34) origin: R_Recombination rxn: CCOO(34) + CC[CH]CC(7) <=> CCO[O](29) + pentane(2) origin: H_Abstraction rxn: CCOO(34) + C[CH]CCC(11) <=> CCO[O](29) + pentane(2) origin: H_Abstraction rxn: CCOO(34) + [CH2]CCCC(12) <=> CCO[O](29) + pentane(2) origin: H_Abstraction rxn: [O]O(13) + CCO[O](29) <=> oxygen(1) + CCOO(34) origin: H_Abstraction rxn: CCOO(34) + CCCC(C)O[O](20) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + C[CH]CC(C)OO(57) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + CCC(CC)O[O](31) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction rxn: CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: CCO[O](29) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO[O](104) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCC(11) + CC(CC(C)OO)O[O](103) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCO[O](29) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: CCO[O](29) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: CCO[O](29) + CCCOO(35) <=> CCOO(34) + CCCO[O](30) origin: H_Abstraction rxn: OO(21) + CCO[O](29) <=> [O]O(13) + CCOO(34) origin: H_Abstraction rxn: CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCO[O](29) + CCCC(C)[O](64) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CCCCCOO(105) <=> O(62) + CCO[O](29) + CCCCC[O](128) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCOO(34) <=> [OH](22) + O(62) + CCO[O](29) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [OH](22) + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: [OH](22) + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: oxygen(1) + CCCCC[O](128) <=> [O]O(13) + CCCCC=O(120) origin: Disproportionation rxn: [O]O(13) + CCCCC[O](128) <=> OO(21) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CCCCC[O](128) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCCC[O](128) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCC[O](128) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCCC[O](128) + CCCCCO[O](104) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: [OH](22) + CCCCC[O](128) <=> O(62) + CCCCC=O(120) origin: Disproportionation rxn: CCCO[O](30) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCC[O](128) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CCCCC[O](128) <=> C[CH]CCCO(150) origin: intra_H_migration rxn: [CH2]CCOO(77) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: [H](8) + C=C(26) <=> C[CH2](6) origin: R_Addition_MultipleBond rxn: oxygen(1) + C[CH2](6) <=> [O]O(13) + C=C(26) origin: Disproportionation rxn: C[CH2](6) + pentane(2) <=> CC(32) + CC[CH]CC(7) origin: H_Abstraction rxn: C[CH2](6) + pentane(2) <=> CC(32) + C[CH]CCC(11) origin: H_Abstraction rxn: CC(32) + [CH2]CCCC(12) <=> C[CH2](6) + pentane(2) origin: H_Abstraction rxn: [O]O(13) + C[CH2](6) <=> OO(21) + C=C(26) origin: Disproportionation rxn: oxygen(1) + CC(32) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction rxn: C[CH2](6) + C[CH]CCC(11) <=> C=C(26) + pentane(2) origin: Disproportionation rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(32) + CC=CCC(16) origin: Disproportionation rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(32) + C=CCCC(17) origin: Disproportionation rxn: C[CH2](6) + C[CH2](6) <=> C=C(26) + CC(32) origin: Disproportionation rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination rxn: C[CH2](6) + [CH2]CC(5) <=> CC(32) + C=CC(18) origin: Disproportionation rxn: C[CH2](6) + [CH2]CC(5) <=> C=C(26) + CCC(33) origin: Disproportionation rxn: C[CH2](6) + CC[CH]CC(7) <=> CC(32) + CC=CCC(16) origin: Disproportionation rxn: C[CH2](6) + CC[CH]CC(7) <=> C=C(26) + pentane(2) origin: Disproportionation rxn: CC(32) + C[CH]C=CC(45) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction rxn: CC(32) + [CH2]CC=CC(46) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction rxn: CC(32) + [CH2]C=CCC(48) <=> C[CH2](6) + CC=CCC(16) origin: H_Abstraction rxn: C[CH2](6) + CC=CCC(16) <=> CC(32) + CC=[C]CC(49) origin: H_Abstraction rxn: C[CH2](6) + CC=CCC(16) <=> CC(32) + C[C]=CCC(50) origin: H_Abstraction rxn: C[CH2](6) + CCCC(C)O[O](20) <=> C=C(26) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCO[O](30) <=> [OH](22) + CCC=O(75) origin: intra_H_migration rxn: [CH2](3) + CO[O](78) <=> CCO[O](29) origin: 1,2_Insertion_carbene rxn: CCO[O](29) <=> [O]O(13) + C=C(26) origin: HO2_Elimination_from_PeroxyRadical rxn: CCO[O](29) <=> C[CH]OO(70) origin: intra_H_migration rxn: CCO[O](29) <=> [CH2]COO(79) origin: intra_H_migration rxn: oxygen(1) + CCO[O](29) <=> CCOOO[O](81) origin: R_Recombination rxn: [O]O(13) + CCO[O](29) <=> oxygen(1) + [OH](22) + CC[O](84) origin: Peroxyl_Disproportionation rxn: [O]O(13) + CCO[O](29) <=> CCOOOO(86) origin: R_Recombination rxn: CC(32) + CCCC(C)O[O](20) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CCC[C](C)OO(72) origin: H_Abstraction rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + CC[CH]C(C)OO(55) origin: H_Abstraction rxn: C[CH2](6) + CCCC(C)OO(24) <=> CC(32) + C[CH]CC(C)OO(57) origin: H_Abstraction rxn: CC(32) + [CH2]C(CCC)OO(56) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction rxn: CC(32) + [CH2]CCC(C)OO(58) <=> C[CH2](6) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC[O](84) + CCC([O])CC(61) origin: Peroxyl_Disproportionation rxn: CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CCO(89) + CCC(=O)CC(38) origin: Peroxyl_Termination rxn: CCO[O](29) + CCC(CC)O[O](31) <=> oxygen(1) + CC=O(85) + CCC(O)CC(88) origin: Peroxyl_Termination rxn: CCO[O](29) + CC=CCC(16) <=> CCOO(34) + C[CH]C=CC(45) origin: H_Abstraction rxn: CCOO(34) + [CH2]CC=CC(46) <=> CCO[O](29) + CC=CCC(16) origin: H_Abstraction rxn: CCOO(34) + [CH2]C=CCC(48) <=> CCO[O](29) + CC=CCC(16) origin: H_Abstraction rxn: CCOO(34) + CC=[C]CC(49) <=> CCO[O](29) + CC=CCC(16) origin: H_Abstraction rxn: CCOO(34) + C[C]=CCC(50) <=> CCO[O](29) + CC=CCC(16) origin: H_Abstraction rxn: CCOO(34) + CCC[C](C)OO(72) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + CC[CH]C(C)OO(55) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + [CH2]C(CCC)OO(56) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + [CH2]CCC(C)OO(58) <=> CCO[O](29) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC[O](84) + CCC[O](82) origin: Peroxyl_Disproportionation rxn: CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CCO(89) + CCC=O(75) origin: Peroxyl_Termination rxn: CCO[O](29) + CCCO[O](30) <=> oxygen(1) + CC=O(85) + CCCO(87) origin: Peroxyl_Termination rxn: CCO[O](29) + CCCO[O](30) <=> CCCOOOOCC(90) origin: R_Recombination rxn: CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC[O](84) + CC[O](84) origin: Peroxyl_Disproportionation rxn: CCO[O](29) + CCO[O](29) <=> oxygen(1) + CC=O(85) + CCO(89) origin: Peroxyl_Termination rxn: CCO[O](29) + CCO[O](29) <=> CCOOOOCC(91) origin: R_Recombination rxn: CCOO[O](93) + CCC(CC)OO[O](66) <=> oxygen(1) + CCO[O](29) + CCC(CC)O[O](31) origin: Peroxyl_Disproportionation rxn: CCOO[O](93) + CCCOO[O](92) <=> oxygen(1) + CCO[O](29) + CCCO[O](30) origin: Peroxyl_Disproportionation rxn: CCOO[O](93) + CCOO[O](93) <=> oxygen(1) + CCO[O](29) + CCO[O](29) origin: Peroxyl_Disproportionation rxn: CCOO(34) + CC[C](CC)OO(95) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction rxn: CCOO(34) + C[CH]C(CC)OO(39) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction rxn: CCOO(34) + [CH2]CC(CC)OO(40) <=> CCO[O](29) + CCC(CC)OO(36) origin: H_Abstraction rxn: [CH2](3) + C=CCC(28) <=> C=CCCC(17) origin: 1,2_Insertion_carbene rxn: [CH2](3) + C=CCC(28) <=> C=CCCC(17) origin: 1,2_Insertion_carbene rxn: C[CH2](6) + [CH2]C=C(112) <=> C=CCCC(17) origin: R_Recombination rxn: [CH3](10) + [CH2]CC=C(113) <=> C=CCCC(17) origin: R_Recombination rxn: [H](8) + C=CC[CH]C(114) <=> C=CCCC(17) origin: R_Recombination rxn: [CH]=C(115) + [CH2]CC(5) <=> C=CCCC(17) origin: R_Recombination rxn: [H](8) + [CH2]C=CCC(48) <=> C=CCCC(17) origin: R_Recombination rxn: [H](8) + [CH2]CCC=C(116) <=> C=CCCC(17) origin: R_Recombination rxn: [H](8) + C=[C]CCC(117) <=> C=CCCC(17) origin: R_Recombination rxn: [H](8) + [CH]=CCCC(118) <=> C=CCCC(17) origin: R_Recombination rxn: C=CCCC(17) <=> C=C(26) + C=CC(18) origin: Retroene rxn: C[C]CCC(52) <=> C=CCCC(17) origin: Singlet_Carbene_Intra_Disproportionation rxn: [CH]CCCC(119) <=> C=CCCC(17) origin: Singlet_Carbene_Intra_Disproportionation rxn: [O]O(13) + C=CC[CH]C(114) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction rxn: [O]O(13) + [CH2]C=CCC(48) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction rxn: [O]O(13) + [CH2]CCC=C(116) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction rxn: [O]O(13) + C=[C]CCC(117) <=> oxygen(1) + C=CCCC(17) origin: H_Abstraction rxn: oxygen(1) + C=CCCC(17) <=> [O]O(13) + [CH]=CCCC(118) origin: H_Abstraction rxn: OO(21) + C=CC[CH]C(114) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction rxn: OO(21) + [CH2]C=CCC(48) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction rxn: OO(21) + [CH2]CCC=C(116) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction rxn: OO(21) + C=[C]CCC(117) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction rxn: OO(21) + [CH]=CCCC(118) <=> [O]O(13) + C=CCCC(17) origin: H_Abstraction rxn: [O]O(13) + C=CCCC(17) <=> [CH2]C(CCC)OO(56) origin: R_Addition_MultipleBond rxn: [O]O(13) + C=CCCC(17) <=> CCC[CH]COO(121) origin: R_Addition_MultipleBond rxn: CC(32) + CCC(CC)O[O](31) <=> C[CH2](6) + CCC(CC)OO(36) origin: H_Abstraction rxn: C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + CC[C](CC)OO(95) origin: H_Abstraction rxn: C[CH2](6) + CCC(CC)OO(36) <=> CC(32) + C[CH]C(CC)OO(39) origin: H_Abstraction rxn: CC(32) + [CH2]CC(CC)OO(40) <=> C[CH2](6) + CCC(CC)OO(36) origin: H_Abstraction rxn: C[CH]C=CC(45) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: C[CH]C=CC(45) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC=CC(46) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC=CC(46) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: CC=[C]CC(49) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: CC=[C]CC(49) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: C[C]=CCC(50) + [CH2]CCCC(12) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: C[C]=CCC(50) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: C=CC[CH]C(114) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCC=C(116) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: C=[C]CCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH]=CCCC(118) + C[CH]CCC(11) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: C=CC[CH]C(114) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]C=CCC(48) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCC=C(116) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: C=[C]CCC(117) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH]=CCCC(118) + CC[CH]CC(7) <=> C=CCCC(17) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CCC[C](C)OO(72) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]C(C)OO(55) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]C(CCC)OO(56) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCC(C)OO(58) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCOO(35) + C=CC[CH]C(114) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction rxn: CCCO[O](30) + C=CCCC(17) <=> CCCOO(35) + [CH2]C=CCC(48) origin: H_Abstraction rxn: CCCOO(35) + [CH2]CCC=C(116) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction rxn: CCCOO(35) + C=[C]CCC(117) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction rxn: CCCOO(35) + [CH]=CCCC(118) <=> CCCO[O](30) + C=CCCC(17) origin: H_Abstraction rxn: CCOO(34) + C=CC[CH]C(114) <=> CCO[O](29) + C=CCCC(17) origin: H_Abstraction rxn: CCO[O](29) + C=CCCC(17) <=> CCOO(34) + [CH2]C=CCC(48) origin: H_Abstraction rxn: CCOO(34) + [CH2]CCC=C(116) <=> CCO[O](29) + C=CCCC(17) origin: H_Abstraction rxn: CCOO(34) + C=[C]CCC(117) <=> CCO[O](29) + C=CCCC(17) origin: H_Abstraction rxn: CCOO(34) + [CH]=CCCC(118) <=> CCO[O](29) + C=CCCC(17) origin: H_Abstraction rxn: CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CC[O](84) + CCCCC[O](128) origin: Peroxyl_Disproportionation rxn: CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CC=O(85) + CCCCCO(130) origin: Peroxyl_Termination rxn: CCO[O](29) + CCCCCO[O](104) <=> oxygen(1) + CCO(89) + CCCCC=O(120) origin: Peroxyl_Termination rxn: [CH2]CCCC(12) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCC(11) + CC[C](CC)OO(95) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: [CH2]CCCC(12) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(39) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CC(CC)OO(40) <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: C=CC[CH]C(114) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103) origin: H_Abstraction rxn: C=CCCC(17) + CC(CC(C)OO)O[O](103) <=> [CH2]C=CCC(48) + CC(CC(C)OO)OO(126) origin: H_Abstraction rxn: [CH2]CCC=C(116) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103) origin: H_Abstraction rxn: C=[C]CCC(117) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103) origin: H_Abstraction rxn: [CH]=CCCC(118) + CC(CC(C)OO)OO(126) <=> C=CCCC(17) + CC(CC(C)OO)O[O](103) origin: H_Abstraction rxn: C=CC[CH]C(114) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: C=CC[CH]C(114) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: [CH2]C=CCC(48) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: [CH2]C=CCC(48) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCC=C(116) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCC=C(116) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: C=[C]CCC(117) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: C=[C]CCC(117) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: [CH]=CCCC(118) + [CH2]CCCC(12) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: [CH]=CCCC(118) + C[CH]CCC(11) <=> C=CCCC(17) + C=CCCC(17) origin: Disproportionation rxn: C=CC[CH]C(114) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104) origin: H_Abstraction rxn: C=CCCC(17) + CCCCCO[O](104) <=> [CH2]C=CCC(48) + CCCCCOO(105) origin: H_Abstraction rxn: [CH2]CCC=C(116) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104) origin: H_Abstraction rxn: C=[C]CCC(117) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104) origin: H_Abstraction rxn: [CH]=CCCC(118) + CCCCCOO(105) <=> C=CCCC(17) + CCCCCO[O](104) origin: H_Abstraction rxn: CCOO[O](93) + CCCCCOO[O](131) <=> oxygen(1) + CCO[O](29) + CCCCCO[O](104) origin: Peroxyl_Disproportionation rxn: [CH2](3) + COO(138) <=> CCOO(34) origin: 1,2_Insertion_carbene rxn: [OH](22) + CC[O](84) <=> CCOO(34) origin: R_Recombination rxn: [H](8) + CCO[O](29) <=> CCOO(34) origin: R_Recombination rxn: [CH3](10) + [CH2]OO(132) <=> CCOO(34) origin: R_Recombination rxn: [H](8) + C[CH]OO(70) <=> CCOO(34) origin: R_Recombination rxn: [H](8) + [CH2]COO(79) <=> CCOO(34) origin: R_Recombination rxn: [O]O(13) + C[CH]OO(70) <=> oxygen(1) + CCOO(34) origin: H_Abstraction rxn: [O]O(13) + [CH2]COO(79) <=> oxygen(1) + CCOO(34) origin: H_Abstraction rxn: [O]O(13) + CCOO(34) <=> OO(21) + C[CH]OO(70) origin: H_Abstraction rxn: [O]O(13) + CCOO(34) <=> OO(21) + [CH2]COO(79) origin: H_Abstraction rxn: C=CC[CH]C(114) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31) origin: H_Abstraction rxn: C=CCCC(17) + CCC(CC)O[O](31) <=> [CH2]C=CCC(48) + CCC(CC)OO(36) origin: H_Abstraction rxn: [CH2]CCC=C(116) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31) origin: H_Abstraction rxn: C=[C]CCC(117) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31) origin: H_Abstraction rxn: [CH]=CCCC(118) + CCC(CC)OO(36) <=> C=CCCC(17) + CCC(CC)O[O](31) origin: H_Abstraction rxn: C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: [CH2]COO(79) + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: C[CH]OO(70) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: [CH2]COO(79) + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: C=CC[CH]C(114) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)O[O](20) <=> [CH2]C=CCC(48) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(116) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C=[C]CCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: [CH]=CCCC(118) + CCCC(C)OO(24) <=> C=CCCC(17) + CCCC(C)O[O](20) origin: H_Abstraction rxn: CCOO(34) + CCCC(C)OO(24) <=> O(62) + CC[O](84) + CCCC(C)O[O](20) origin: Bimolec_Hydroperoxide_Decomposition rxn: C[CH]OO(70) + CCCOO(35) <=> CCOO(34) + CCCO[O](30) origin: H_Abstraction rxn: [CH2]COO(79) + CCCOO(35) <=> CCOO(34) + CCCO[O](30) origin: H_Abstraction rxn: CCOO(34) + CCC(CC)OO(36) <=> O(62) + CC[O](84) + CCC(CC)O[O](31) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CCC(CC)OO(36) <=> O(62) + CCO[O](29) + CCC([O])CC(61) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2]CCCC(12) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + CC[CH]CCOO(122) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + CCC[CH]COO(121) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCCOO(123) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC[CH]OO(134) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCCOO(124) <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + C[C](CC(C)OO)OO(137) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: [CH2]CCCC(12) + CC([CH]C(C)OO)OO(110) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]C(CC(C)OO)OO(111) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCC(11) + C[C](CC(C)OO)OO(137) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCC(11) + CC([CH]C(C)OO)OO(110) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]C(CC(C)OO)OO(111) <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]OO(70) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: [CH2]COO(79) + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: C[CH]OO(70) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: [CH2]COO(79) + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: CCOO(34) + CCCCCOO(105) <=> O(62) + CC[O](84) + CCCCCO[O](104) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CC[O](84) + CC(CC(C)OO)O[O](103) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CC(CC(C)OO)OO(126) <=> O(62) + CCO[O](29) + CC([O])CC(C)OO(127) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CCOO(34) <=> O(62) + CC[O](84) + CCO[O](29) origin: Bimolec_Hydroperoxide_Decomposition rxn: C=CC[CH]C(114) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CCC(11) <=> [CH2]C=CCC(48) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + C[CH]CCC(11) origin: H_Abstraction rxn: C=CCCC(17) + CC[CH]CC(7) <=> C=CC[CH]C(114) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + CC[CH]CC(7) <=> [CH2]C=CCC(48) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + CC[CH]CC(7) origin: H_Abstraction rxn: C=CC[CH]C(114) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CC(C)OO(57) <=> [CH2]C=CCC(48) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC=C(116) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57) origin: H_Abstraction rxn: C=[C]CCC(117) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57) origin: H_Abstraction rxn: [CH]=CCCC(118) + CCCC(C)OO(24) <=> C=CCCC(17) + C[CH]CC(C)OO(57) origin: H_Abstraction rxn: C=CCCC(17) + [CH2]CCCC(12) <=> C=CC[CH]C(114) + pentane(2) origin: H_Abstraction rxn: C=CCCC(17) + [CH2]CCCC(12) <=> [CH2]C=CCC(48) + pentane(2) origin: H_Abstraction rxn: [CH2]CCC=C(116) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: C=[C]CCC(117) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: [CH]=CCCC(118) + pentane(2) <=> C=CCCC(17) + [CH2]CCCC(12) origin: H_Abstraction rxn: OO(21) + CCOO(34) <=> [O]O(13) + O(62) + CC[O](84) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2](3) + CCCC[O](145) <=> CCCCC[O](128) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCCC[O](145) <=> CCCCC[O](128) origin: 1,2_Insertion_carbene rxn: [H](8) + CCCCC=O(120) <=> CCCCC[O](128) origin: R_Addition_MultipleBond rxn: C=O(146) + [CH2]CCC(9) <=> CCCCC[O](128) origin: R_Addition_MultipleBond rxn: CCCCC[O](128) <=> CCCC[CH]O(147) origin: intra_H_migration rxn: CCC[CH]CO(148) <=> CCCCC[O](128) origin: intra_H_migration rxn: CC[CH]CCO(149) <=> CCCCC[O](128) origin: intra_H_migration rxn: CCCCC[O](128) <=> [CH2]CCCCO(151) origin: intra_H_migration rxn: oxygen(1) + CCCCC[O](128) <=> CCCCCOO[O](131) origin: R_Recombination rxn: CCCCC[O](128) + pentane(2) <=> CC[CH]CC(7) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + pentane(2) <=> [CH2]CCCC(12) + CCCCCO(130) origin: H_Abstraction rxn: [O]O(13) + CCCCC[O](128) <=> oxygen(1) + CCCCCO(130) origin: H_Abstraction rxn: [O]O(13) + CCCCC[O](128) <=> CCCCCOOO(159) origin: R_Recombination rxn: C[CH]CCC(11) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCC[O](128) <=> CC=CCC(16) + CCCCCO(130) origin: Disproportionation rxn: CC=CCC(16) + CCCCC[O](128) <=> C[CH]C=CC(45) + CCCCCO(130) origin: H_Abstraction rxn: CC=CCC(16) + CCCCC[O](128) <=> [CH2]CC=CC(46) + CCCCCO(130) origin: H_Abstraction rxn: CC=CCC(16) + CCCCC[O](128) <=> [CH2]C=CCC(48) + CCCCCO(130) origin: H_Abstraction rxn: CC=[C]CC(49) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128) origin: H_Abstraction rxn: C[C]=CCC(50) + CCCCCO(130) <=> CC=CCC(16) + CCCCC[O](128) origin: H_Abstraction rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> CC[CH]C(C)OO(55) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(57) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]C(CCC)OO(56) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCC(C)OO(24) <=> [CH2]CCC(C)OO(58) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCC(CC)OO(36) <=> CC[C](CC)OO(95) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCC(CC)OO(36) <=> C[CH]C(CC)OO(39) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCC(CC)OO(36) <=> [CH2]CC(CC)OO(40) + CCCCCO(130) origin: H_Abstraction rxn: C=CCCC(17) + CCCCC[O](128) <=> C=CC[CH]C(114) + CCCCCO(130) origin: H_Abstraction rxn: C=CCCC(17) + CCCCC[O](128) <=> [CH2]C=CCC(48) + CCCCCO(130) origin: H_Abstraction rxn: C=CCCC(17) + CCCCC[O](128) <=> [CH2]CCC=C(116) + CCCCCO(130) origin: H_Abstraction rxn: C=[C]CCC(117) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128) origin: H_Abstraction rxn: [CH]=CCCC(118) + CCCCCO(130) <=> C=CCCC(17) + CCCCC[O](128) origin: H_Abstraction rxn: [OH](22) + C=CCCC(17) <=> O(62) + C=CC[CH]C(114) origin: H_Abstraction rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH2]C=CCC(48) origin: H_Abstraction rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH2]CCC=C(116) origin: H_Abstraction rxn: [OH](22) + C=CCCC(17) <=> O(62) + C=[C]CCC(117) origin: H_Abstraction rxn: [OH](22) + C=CCCC(17) <=> O(62) + [CH]=CCCC(118) origin: H_Abstraction rxn: [OH](22) + C=CCCC(17) <=> [CH2]C(O)CCC(156) origin: R_Addition_MultipleBond rxn: [OH](22) + C=CCCC(17) <=> CCC[CH]CO(148) origin: R_Addition_MultipleBond rxn: C=CCCC(17) + CCCC(C)[O](64) <=> C=CC[CH]C(114) + CCCC(C)O(143) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]C=CCC(48) + CCCC(C)O(143) origin: H_Abstraction rxn: C=CCCC(17) + CCCC(C)[O](64) <=> [CH2]CCC=C(116) + CCCC(C)O(143) origin: H_Abstraction rxn: C=[C]CCC(117) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64) origin: H_Abstraction rxn: [CH]=CCCC(118) + CCCC(C)O(143) <=> C=CCCC(17) + CCCC(C)[O](64) origin: H_Abstraction rxn: CCCCC[O](128) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCCCOO(105) <=> CC[CH]CCOO(122) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCCCOO(105) <=> CCC[CH]COO(121) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCCCOO(105) <=> C[CH]CCCOO(123) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCCCOO(105) <=> CCCC[CH]OO(134) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CCCCCOO(105) <=> [CH2]CCCCOO(124) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(137) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> CC([CH]C(C)OO)OO(110) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC[O](128) + CC(CC(C)OO)OO(126) <=> [CH2]C(CC(C)OO)OO(111) + CCCCCO(130) origin: H_Abstraction rxn: [O]O(13) + CCCCCO(130) <=> OO(21) + CCCCC[O](128) origin: H_Abstraction rxn: CCCCC[O](128) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCCO(130) origin: Disproportionation rxn: CCCC(C)[O](64) + CCCCC[O](128) <=> CCCC(C)=O(54) + CCCCCO(130) origin: Disproportionation rxn: CCCC(C)[O](64) + CCCCC[O](128) <=> CCCCC=O(120) + CCCC(C)O(143) origin: Disproportionation rxn: [OH](22) + CCCC(C)[O](64) <=> O(62) + CCCC(C)=O(54) origin: Disproportionation rxn: CCCCCO[O](104) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC[O](128) + CCC(CC)O[O](31) origin: Peroxyl_Disproportionation rxn: CCCCCO[O](104) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC[O](128) + CCCC(C)O[O](20) origin: Peroxyl_Disproportionation rxn: CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC[O](128) + CCCCCO[O](104) origin: Peroxyl_Disproportionation rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(33) + C=CC[CH]C(114) origin: H_Abstraction rxn: [CH2]CC(5) + C=CCCC(17) <=> CCC(33) + [CH2]C=CCC(48) origin: H_Abstraction rxn: CCC(33) + [CH2]CCC=C(116) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction rxn: CCC(33) + C=[C]CCC(117) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction rxn: CCC(33) + [CH]=CCCC(118) <=> [CH2]CC(5) + C=CCCC(17) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCC[O](128) <=> CCC(33) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CC(5) + CCCCC[O](128) <=> C=CC(18) + CCCCCO(130) origin: Disproportionation rxn: CCCCC[O](128) + C[CH]CC(C)OO(57) <=> CC=CC(C)OO(100) + CCCCCO(130) origin: Disproportionation rxn: CCCCC[O](128) + C[CH]CC(C)OO(57) <=> C=CCC(C)OO(101) + CCCCCO(130) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCC[O](128) <=> C=CCCC(17) + CCCCCO(130) origin: Disproportionation rxn: C[CH]COO(76) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: CC[CH]OO(94) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: C[CH]COO(76) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: CC[CH]OO(94) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: O(62) + C=CCCC(17) <=> CCCCCO(130) origin: 1,3_Insertion_ROR rxn: O(62) + C=CCCC(17) <=> CCCC(C)O(143) origin: 1,3_Insertion_ROR rxn: C[CH]O(170) + C=CC[CH]C(114) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: CC[O](84) + C=CC[CH]C(114) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: C[CH]O(170) + [CH2]C=CCC(48) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: CC[O](84) + [CH2]C=CCC(48) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: C[CH]O(170) + [CH2]CCC=C(116) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: CC[O](84) + [CH2]CCC=C(116) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: C[CH]O(170) + C=[C]CCC(117) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: CC[O](84) + C=[C]CCC(117) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: C[CH]O(170) + [CH]=CCCC(118) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: CC[O](84) + [CH]=CCCC(118) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: C=C[O](168) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: C[C]=O(169) + [CH2]CCCC(12) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: C=C[O](168) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: C[C]=O(169) + C[CH]CCC(11) <=> CC=O(85) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + C[C](CC(C)OO)OO(137) origin: H_Abstraction rxn: [CH2]CCOO(77) + CC(CC(C)OO)OO(126) <=> CCCOO(35) + CC([CH]C(C)OO)OO(110) origin: H_Abstraction rxn: CCCOO(35) + [CH2]C(CC(C)OO)OO(111) <=> [CH2]CCOO(77) + CC(CC(C)OO)OO(126) origin: H_Abstraction rxn: CCCOO(35) + CCCCC[O](128) <=> CCCO[O](30) + CCCCCO(130) origin: H_Abstraction rxn: CCCOO(35) + CCCCC[O](128) <=> C[CH]COO(76) + CCCCCO(130) origin: H_Abstraction rxn: CCCOO(35) + CCCCC[O](128) <=> CC[CH]OO(94) + CCCCCO(130) origin: H_Abstraction rxn: CCCOO(35) + CCCCC[O](128) <=> [CH2]CCOO(77) + CCCCCO(130) origin: H_Abstraction rxn: [OH](22) + CCCCCO(130) <=> O(62) + CCCCC[O](128) origin: H_Abstraction rxn: CC=O(85) + CCCCC[O](128) <=> C=C[O](168) + CCCCCO(130) origin: H_Abstraction rxn: CC=O(85) + CCCCC[O](128) <=> C[C]=O(169) + CCCCCO(130) origin: H_Abstraction rxn: CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCO[O](30) + CCCCC[O](128) origin: Peroxyl_Disproportionation rxn: [C-]#[O+](164) + CCCC(4) <=> CCCCC=O(120) origin: 1,2_Insertion_CO rxn: [CH2](3) + CCCC=O(153) <=> CCCCC=O(120) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCCC=O(153) <=> CCCCC=O(120) origin: 1,2_Insertion_carbene rxn: C=COCCC(181) <=> CCCCC=O(120) origin: 1,3_sigmatropic_rearrangement rxn: CCCC=CO(182) <=> CCCCC=O(120) origin: Ketoenol rxn: C[CH2](6) + [CH2]CC=O(183) <=> CCCCC=O(120) origin: R_Recombination rxn: C=C[O](168) + [CH2]CC(5) <=> CCCCC=O(120) origin: R_Recombination rxn: [H](8) + CC[CH]CC=O(184) <=> CCCCC=O(120) origin: R_Recombination rxn: [CH3](10) + [CH2]CCC=O(185) <=> CCCCC=O(120) origin: R_Recombination rxn: [H](8) + C[CH]CCC=O(186) <=> CCCCC=O(120) origin: R_Recombination rxn: [CH]=O(167) + [CH2]CCC(9) <=> CCCCC=O(120) origin: R_Recombination rxn: [H](8) + CCCC=C[O](187) <=> CCCCC=O(120) origin: R_Recombination rxn: [H](8) + [CH2]CCCC=O(188) <=> CCCCC=O(120) origin: R_Recombination rxn: [H](8) + CCCC[C]=O(189) <=> CCCCC=O(120) origin: R_Recombination rxn: CCCCC=O(120) <=> C=CO(166) + C=CC(18) origin: Retroene rxn: [CH2]C(C)CCO(190) <=> C[CH]CCCO(150) origin: 1,2_shiftC rxn: O(62) + C=CC[CH]C(114) <=> C[CH]CCCO(150) origin: 1,3_Insertion_ROR rxn: C=C(26) + C[CH]CO(191) <=> C[CH]CCCO(150) origin: 1,3_Insertion_ROR rxn: [H](8) + CC=CCCO(192) <=> C[CH]CCCO(150) origin: R_Addition_MultipleBond rxn: [H](8) + C=CCCCO(193) <=> C[CH]CCCO(150) origin: R_Addition_MultipleBond rxn: [CH2]CO(194) + C=CC(18) <=> C[CH]CCCO(150) origin: R_Addition_MultipleBond rxn: CC[CH]CCO(149) <=> C[CH]CCCO(150) origin: intra_H_migration rxn: [CH2]CCCCO(151) <=> C[CH]CCCO(150) origin: intra_H_migration rxn: CCC[CH]CO(148) <=> C[CH]CCCO(150) origin: intra_H_migration rxn: C[CH]CCCO(150) <=> CCCC[CH]O(147) origin: intra_H_migration rxn: [O]O(13) + CC[CH]CC=O(184) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction rxn: [O]O(13) + C[CH]CCC=O(186) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction rxn: [O]O(13) + CCCC=C[O](187) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction rxn: [O]O(13) + [CH2]CCCC=O(188) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction rxn: [O]O(13) + CCCC[C]=O(189) <=> oxygen(1) + CCCCC=O(120) origin: H_Abstraction rxn: oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + CC=CCCO(192) origin: Disproportionation rxn: oxygen(1) + C[CH]CCCO(150) <=> [O]O(13) + C=CCCCO(193) origin: Disproportionation rxn: oxygen(1) + C[CH]CCCO(150) <=> CC(CCCO)O[O](195) origin: R_Recombination rxn: CC[CH]CC(7) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC[CH]O(147) <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2) origin: H_Abstraction rxn: C[CH]CCCO(150) + pentane(2) <=> C[CH]CCC(11) + CCCCCO(130) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCCCO(130) <=> C[CH]CCCO(150) + pentane(2) origin: H_Abstraction rxn: oxygen(1) + CCCC[CH]O(147) <=> [O]O(13) + CCCCC=O(120) origin: Disproportionation rxn: CCCCC(O)O[O](196) <=> [O]O(13) + CCCCC=O(120) origin: HO2_Elimination_from_PeroxyRadical rxn: OO(21) + CC[CH]CC=O(184) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction rxn: OO(21) + C[CH]CCC=O(186) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction rxn: OO(21) + CCCC=C[O](187) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction rxn: OO(21) + [CH2]CCCC=O(188) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction rxn: OO(21) + CCCC[C]=O(189) <=> [O]O(13) + CCCCC=O(120) origin: H_Abstraction rxn: [O]O(13) + CCCCC=O(120) <=> CCCC[CH]OOO(197) origin: R_Addition_MultipleBond rxn: [O]O(13) + CCCCC=O(120) <=> CCCCC([O])OO(198) origin: R_Addition_MultipleBond rxn: [O]O(13) + C[CH]CCCO(150) <=> OO(21) + CC=CCCO(192) origin: Disproportionation rxn: [O]O(13) + C[CH]CCCO(150) <=> OO(21) + C=CCCCO(193) origin: Disproportionation rxn: [O]O(13) + C[CH]CCCO(150) <=> oxygen(1) + CCCCCO(130) origin: H_Abstraction rxn: [O]O(13) + C[CH]CCCO(150) <=> CC(CCCO)OO(199) origin: R_Recombination rxn: CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11) origin: H_Abstraction rxn: C[CH]CCC=O(186) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11) origin: H_Abstraction rxn: CCCCC=O(120) + C[CH]CCC(11) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + C[CH]CCC(11) origin: H_Abstraction rxn: CCCCC=O(120) + C[CH]CCC(11) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CC[CH]CC=O(184) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + C[CH]CCC=O(186) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CCCC=C[O](187) origin: H_Abstraction rxn: CCC(33) + [CH2]CCCC=O(188) <=> [CH2]CC(5) + CCCCC=O(120) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCC=O(120) <=> CCC(33) + CCCC[C]=O(189) origin: H_Abstraction rxn: CC[CH]CC=O(184) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7) origin: H_Abstraction rxn: CCCCC=O(120) + CC[CH]CC(7) <=> C[CH]CCC=O(186) + pentane(2) origin: H_Abstraction rxn: CCCCC=O(120) + CC[CH]CC(7) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + CC[CH]CC(7) origin: H_Abstraction rxn: CCCCC=O(120) + CC[CH]CC(7) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction rxn: CC[CH]CC=O(184) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31) origin: H_Abstraction rxn: C[CH]CCC=O(186) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31) origin: H_Abstraction rxn: CCCCC=O(120) + CCC(CC)O[O](31) <=> CCCC=C[O](187) + CCC(CC)OO(36) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31) origin: H_Abstraction rxn: CCCC[C]=O(189) + CCC(CC)OO(36) <=> CCCCC=O(120) + CCC(CC)O[O](31) origin: H_Abstraction rxn: C[CH]CCCO(150) + CCC(CC)O[O](31) <=> CC=CCCO(192) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCCO(150) + CCC(CC)O[O](31) <=> C=CCCCO(193) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]C=CC(45) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]C=CC(45) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CC=CC(46) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CC=CC(46) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]C=CCC(48) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]C=CCC(48) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CC=[C]CC(49) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CC=[C]CC(49) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: C[C]=CCC(50) + CCCC[CH]O(147) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: C[C]=CCC(50) + CCCCC[O](128) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CC[CH]CC=O(184) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC=O(186) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CCCC=C[O](187) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCCC=O(188) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CCCC[C]=O(189) + C[CH]CCC(11) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CC[CH]CC=O(184) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC=O(186) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CCCC=C[O](187) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCCC=O(188) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CCCC[C]=O(189) + CC[CH]CC(7) <=> CC=CCC(16) + CCCCC=O(120) origin: Disproportionation rxn: CC=CCC(16) + C[CH]CCCO(150) <=> C[CH]C=CC(45) + CCCCCO(130) origin: H_Abstraction rxn: [CH2]CC=CC(46) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150) origin: H_Abstraction rxn: CC=CCC(16) + C[CH]CCCO(150) <=> [CH2]C=CCC(48) + CCCCCO(130) origin: H_Abstraction rxn: CC=[C]CC(49) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150) origin: H_Abstraction rxn: C[C]=CCC(50) + CCCCCO(130) <=> CC=CCC(16) + C[CH]CCCO(150) origin: H_Abstraction rxn: CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20) origin: H_Abstraction rxn: CCCCC=O(120) + CCCC(C)O[O](20) <=> CCCC=C[O](187) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20) origin: H_Abstraction rxn: CCCC[C]=O(189) + CCCC(C)OO(24) <=> CCCCC=O(120) + CCCC(C)O[O](20) origin: H_Abstraction rxn: C[CH]CCCO(150) + CCCC(C)O[O](20) <=> CC=CCCO(192) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCCO(150) + CCCC(C)O[O](20) <=> C=CCCCO(193) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC[CH]O(147) + CCCC(C)O[O](20) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC[CH]O(147) + CCC[C](C)OO(72) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCC[O](128) + CCC[C](C)OO(72) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC[CH]O(147) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCC[O](128) + CC[CH]C(C)OO(55) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC[CH]O(147) + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC[CH]O(147) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCC[O](128) + [CH2]C(CCC)OO(56) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCC[CH]O(147) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCC[O](128) + [CH2]CCC(C)OO(58) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CCCCCO(130) origin: H_Abstraction rxn: C[CH]CCCO(150) + CCCC(C)OO(24) <=> CCC[C](C)OO(72) + CCCCCO(130) origin: H_Abstraction rxn: CC[CH]C(C)OO(55) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]CC(C)OO(57) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]C(CCC)OO(56) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCC(C)OO(58) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCCOO(35) + CC[CH]CC=O(184) <=> CCCO[O](30) + CCCCC=O(120) origin: H_Abstraction rxn: CCCOO(35) + C[CH]CCC=O(186) <=> CCCO[O](30) + CCCCC=O(120) origin: H_Abstraction rxn: CCCO[O](30) + CCCCC=O(120) <=> CCCOO(35) + CCCC=C[O](187) origin: H_Abstraction rxn: CCCOO(35) + [CH2]CCCC=O(188) <=> CCCO[O](30) + CCCCC=O(120) origin: H_Abstraction rxn: CCCOO(35) + CCCC[C]=O(189) <=> CCCO[O](30) + CCCCC=O(120) origin: H_Abstraction rxn: CCCC[CH]O(147) + CCC(CC)O[O](31) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCC[CH]O(147) + CC[C](CC)OO(95) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCCC[O](128) + CC[C](CC)OO(95) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCC[CH]O(147) + C[CH]C(CC)OO(39) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCCC[O](128) + C[CH]C(CC)OO(39) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCC[CH]O(147) + [CH2]CC(CC)OO(40) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCCC[O](128) + [CH2]CC(CC)OO(40) <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCCO(150) + CCC(CC)OO(36) <=> CCC(CC)O[O](31) + CCCCCO(130) origin: H_Abstraction rxn: C[CH]CCCO(150) + CCC(CC)OO(36) <=> CC[C](CC)OO(95) + CCCCCO(130) origin: H_Abstraction rxn: C[CH]C(CC)OO(39) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36) origin: H_Abstraction rxn: [CH2]CC(CC)OO(40) + CCCCCO(130) <=> C[CH]CCCO(150) + CCC(CC)OO(36) origin: H_Abstraction rxn: CC[CH]CC=O(184) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57) origin: H_Abstraction rxn: C[CH]CCC=O(186) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57) origin: H_Abstraction rxn: CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC=C[O](187) + CCCC(C)OO(24) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + CCCC(C)OO(24) <=> CCCCC=O(120) + C[CH]CC(C)OO(57) origin: H_Abstraction rxn: CCCCC=O(120) + C[CH]CC(C)OO(57) <=> CCCC[C]=O(189) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCCCC=O(120) + [CH2]CCCC(12) <=> CC[CH]CC=O(184) + pentane(2) origin: H_Abstraction rxn: CCCCC=O(120) + [CH2]CCCC(12) <=> C[CH]CCC=O(186) + pentane(2) origin: H_Abstraction rxn: CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC=C[O](187) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + pentane(2) <=> CCCCC=O(120) + [CH2]CCCC(12) origin: H_Abstraction rxn: CCCCC=O(120) + [CH2]CCCC(12) <=> CCCC[C]=O(189) + pentane(2) origin: H_Abstraction rxn: CC[CH]CC=O(184) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](103) origin: H_Abstraction rxn: C[CH]CCC=O(186) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](103) origin: H_Abstraction rxn: CCCCC=O(120) + CC(CC(C)OO)O[O](103) <=> CCCC=C[O](187) + CC(CC(C)OO)OO(126) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](103) origin: H_Abstraction rxn: CCCC[C]=O(189) + CC(CC(C)OO)OO(126) <=> CCCCC=O(120) + CC(CC(C)OO)O[O](103) origin: H_Abstraction rxn: C[CH]CCCO(150) + CC(CC(C)OO)O[O](103) <=> CC=CCCO(192) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCCO(150) + CC(CC(C)OO)O[O](103) <=> C=CCCCO(193) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C=CC[CH]C(114) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: C=CC[CH]C(114) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]C=CCC(48) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]C=CCC(48) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCC=C(116) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCC=C(116) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: C=[C]CCC(117) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: C=[C]CCC(117) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: [CH]=CCCC(118) + CCCC[CH]O(147) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: [CH]=CCCC(118) + CCCCC[O](128) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: CC[CH]CC=O(184) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC=O(186) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: CCCC=C[O](187) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCCC=O(188) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: CCCC[C]=O(189) + [CH2]CCCC(12) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: CC[CH]CC=O(184) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC=O(186) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: CCCC=C[O](187) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCCC=O(188) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: CCCC[C]=O(189) + C[CH]CCC(11) <=> C=CCCC(17) + CCCCC=O(120) origin: Disproportionation rxn: C=CC[CH]C(114) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150) origin: H_Abstraction rxn: C=CCCC(17) + C[CH]CCCO(150) <=> [CH2]C=CCC(48) + CCCCCO(130) origin: H_Abstraction rxn: [CH2]CCC=C(116) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150) origin: H_Abstraction rxn: C=[C]CCC(117) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150) origin: H_Abstraction rxn: [CH]=CCCC(118) + CCCCCO(130) <=> C=CCCC(17) + C[CH]CCCO(150) origin: H_Abstraction rxn: CC[CH]CC=O(184) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](104) origin: H_Abstraction rxn: C[CH]CCC=O(186) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](104) origin: H_Abstraction rxn: CCCCC=O(120) + CCCCCO[O](104) <=> CCCC=C[O](187) + CCCCCOO(105) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](104) origin: H_Abstraction rxn: CCCC[C]=O(189) + CCCCCOO(105) <=> CCCCC=O(120) + CCCCCO[O](104) origin: H_Abstraction rxn: CCCC[CH]O(147) + CCCCCO[O](104) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCC[CH]O(147) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCCC[O](128) + CC[CH]CCOO(122) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCC[CH]O(147) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCCC[O](128) + CCC[CH]COO(121) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCC[CH]O(147) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCCC[O](128) + C[CH]CCCOO(123) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCC[CH]O(147) + CCCC[CH]OO(134) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCCC[O](128) + CCCC[CH]OO(134) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCC[CH]O(147) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: CCCCC[O](128) + [CH2]CCCCOO(124) <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCCO(150) + CCCCCOO(105) <=> CCCCCO[O](104) + CCCCCO(130) origin: H_Abstraction rxn: CC[CH]CCOO(122) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction rxn: CCC[CH]COO(121) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction rxn: C[CH]CCCOO(123) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction rxn: CCCC[CH]OO(134) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction rxn: [CH2]CCCCOO(124) + CCCCCO(130) <=> C[CH]CCCO(150) + CCCCCOO(105) origin: H_Abstraction rxn: CCCC[CH]O(147) + CC(CC(C)OO)O[O](103) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCC[CH]O(147) + C[C](CC(C)OO)OO(137) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCCC[O](128) + C[C](CC(C)OO)OO(137) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCC[CH]O(147) + CC([CH]C(C)OO)OO(110) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCCC[O](128) + CC([CH]C(C)OO)OO(110) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCC[CH]O(147) + [CH2]C(CC(C)OO)OO(111) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCCC[O](128) + [CH2]C(CC(C)OO)OO(111) <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> CC(CC(C)OO)O[O](103) + CCCCCO(130) origin: H_Abstraction rxn: C[CH]CCCO(150) + CC(CC(C)OO)OO(126) <=> C[C](CC(C)OO)OO(137) + CCCCCO(130) origin: H_Abstraction rxn: CC([CH]C(C)OO)OO(110) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126) origin: H_Abstraction rxn: [CH2]C(CC(C)OO)OO(111) + CCCCCO(130) <=> C[CH]CCCO(150) + CC(CC(C)OO)OO(126) origin: H_Abstraction rxn: CCCO[O](30) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]COO(76) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]COO(76) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: CC[CH]OO(94) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: CC[CH]OO(94) + CCCCC[O](128) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCOO(77) + CCCC[CH]O(147) <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: CCCOO(35) + C[CH]CCCO(150) <=> CCCO[O](30) + CCCCCO(130) origin: H_Abstraction rxn: C[CH]COO(76) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150) origin: H_Abstraction rxn: CC[CH]OO(94) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150) origin: H_Abstraction rxn: [CH2]CCOO(77) + CCCCCO(130) <=> CCCOO(35) + C[CH]CCCO(150) origin: H_Abstraction rxn: [O]O(13) + CCCC[CH]O(147) <=> OO(21) + CCCCC=O(120) origin: Disproportionation rxn: OO(21) + C[CH]CCCO(150) <=> [O]O(13) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC=O(120) + CCCCC[O](128) <=> CC[CH]CC=O(184) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC=O(120) + CCCCC[O](128) <=> C[CH]CCC=O(186) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC=O(120) + CCCCC[O](128) <=> CCCC=C[O](187) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC=O(120) + CCCCC[O](128) <=> [CH2]CCCC=O(188) + CCCCCO(130) origin: H_Abstraction rxn: CCCCC=O(120) + CCCCC[O](128) <=> CCCC[C]=O(189) + CCCCCO(130) origin: H_Abstraction rxn: [OH](22) + CCCC[CH]O(147) <=> O(62) + CCCCC=O(120) origin: Disproportionation rxn: [OH](22) + CCCCCO(130) <=> O(62) + C[CH]CCCO(150) origin: H_Abstraction rxn: C=C[O](168) + CCCC[CH]O(147) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: C=C[O](168) + CCCCC[O](128) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: C[C]=O(169) + CCCC[CH]O(147) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: C[C]=O(169) + CCCCC[O](128) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]O(170) + CC[CH]CC=O(184) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]O(170) + C[CH]CCC=O(186) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]O(170) + CCCC=C[O](187) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]O(170) + [CH2]CCCC=O(188) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]O(170) + CCCC[C]=O(189) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: CC[O](84) + CC[CH]CC=O(184) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: CC[O](84) + C[CH]CCC=O(186) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: CC[O](84) + CCCC=C[O](187) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: CC[O](84) + [CH2]CCCC=O(188) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: CC[O](84) + CCCC[C]=O(189) <=> CC=O(85) + CCCCC=O(120) origin: Disproportionation rxn: CC=O(85) + C[CH]CCCO(150) <=> C=C[O](168) + CCCCCO(130) origin: H_Abstraction rxn: CC=O(85) + C[CH]CCCO(150) <=> C[C]=O(169) + CCCCCO(130) origin: H_Abstraction rxn: CC[CH]CC=O(184) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: CC[CH]CC=O(184) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC=O(186) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC=O(186) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: CCCC=C[O](187) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: CCCC=C[O](187) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCCC=O(188) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: [CH2]CCCC=O(188) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: CCCC[C]=O(189) + CCCC[CH]O(147) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: CCCC[C]=O(189) + CCCCC[O](128) <=> CCCCC=O(120) + CCCCC=O(120) origin: Disproportionation rxn: CC[CH]CC=O(184) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150) origin: H_Abstraction rxn: C[CH]CCC=O(186) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150) origin: H_Abstraction rxn: CCCCC=O(120) + C[CH]CCCO(150) <=> CCCC=C[O](187) + CCCCCO(130) origin: H_Abstraction rxn: [CH2]CCCC=O(188) + CCCCCO(130) <=> CCCCC=O(120) + C[CH]CCCO(150) origin: H_Abstraction rxn: CCCCC=O(120) + C[CH]CCCO(150) <=> CCCC[C]=O(189) + CCCCCO(130) origin: H_Abstraction rxn: CCCCCO[O](104) + CCCC(C)OO[O](67) <=> oxygen(1) + CCCCC=O(120) + CCCC(C)OO(24) origin: Peroxyl_Termination rxn: CCCCCO[O](104) + CCC(CC)OO[O](66) <=> oxygen(1) + CCCCC=O(120) + CCC(CC)OO(36) origin: Peroxyl_Termination rxn: CCCCCO[O](104) + CCCCCOO[O](131) <=> oxygen(1) + CCCCC=O(120) + CCCCCOO(105) origin: Peroxyl_Termination rxn: CCCOO[O](92) + CCCCCO[O](104) <=> oxygen(1) + CCCOO(35) + CCCCC=O(120) origin: Peroxyl_Termination rxn: [O]OO(180) + CCCCCO[O](104) <=> oxygen(1) + OO(21) + CCCCC=O(120) origin: Peroxyl_Termination The tested model has 639 reactions that the original model does not have. ❌ rxn: oxygen(1) + C[CH]CCCOO(51) <=> CC(CCCOO)O[O](108) origin: R_Recombination rxn: CC(CCCOO)O[O](108) <=> CC(C[CH]COO)OO(115) origin: intra_H_migration rxn: CC[CH]CC(7) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction rxn: C[CH]CCC(11) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + pentane(2) origin: H_Abstraction rxn: [O]O(13) + CC(CCCOO)O[O](108) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CCCC(C)O[O](20) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction rxn: C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCC(C)OO(24) origin: H_Abstraction rxn: CCC(CC)O[O](37) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCC(CC)OO(42) origin: H_Abstraction rxn: CCCCCO[O](35) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction rxn: C[CH]CCCOO(51) + CC(CCCOO)OO(121) <=> CC(CCCOO)O[O](108) + CCCCCOO(38) origin: H_Abstraction rxn: CC(CCCOO)O[O](108) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: [O]O(13) + C[CH]CCCOO(51) <=> CC(CCCOO)OO(121) origin: R_Recombination rxn: [O]O(13) + CC(C[CH]COO)OO(115) <=> oxygen(1) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + pentane(2) <=> CC[CH]CC(7) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + pentane(2) <=> C[CH]CCC(11) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: [CH2]CCCC(12) + CC(CCCOO)OO(121) <=> CC(C[CH]COO)OO(115) + pentane(2) origin: H_Abstraction rxn: OO(21) + CC(CCCOO)O[O](108) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: OO(21) + CC(C[CH]COO)OO(115) <=> [O]O(13) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> CCCC(C)O[O](20) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CCC(CC)OO(42) <=> CCC(CC)O[O](37) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CCCCCOO(38) <=> CCCCCO[O](35) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: C[CH]CCC(11) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation rxn: C[CH]CCC(11) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation rxn: CC[CH]CC(7) + CC(CCCOO)O[O](108) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation rxn: CC[CH]CC(7) + CC(C[CH]COO)OO(115) <=> CC=CCC(16) + CC(CCCOO)OO(121) origin: Disproportionation rxn: CC(C[CH]COO)OO(115) + CCCC(C)OO(24) <=> C[CH]CC(C)OO(32) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115) + CC(CC(C)OO)OO(109) <=> CC(CC(C)OO)O[O](90) + CC(CCCOO)OO(121) origin: H_Abstraction rxn: CC(C[CH]COO)OO(115)Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 37 species. ✅ Original model has 215 reactions. Test model has 241 reactions. ❌ The original model has 8 species that the tested model does not have. ❌ spc: C[CH2](6) spc: [CH2]CCC(9) spc: C=CCCC(17) spc: CCO[O](29) spc: CCOO(34) spc: CCCCC=O(120) spc: CCCCC[O](128) spc: C[CH]CCCO(150) The tested model has 8 species that the original model does not have. ❌ spc: C=CC(18) spc: C[CH]CCCOO(51) spc: CC(CCCOO)O[O](108) spc: CC(C[CH]COO)OO(115) spc: CC(CCCOO)OO(121) spc: [CH2]CCC(C)O(151) spc: CCC(168) spc: CCC[O](189) The original model has 75 reactions that the tested model does not have. ❌ rxn: CCH2 + [CH2]CC(5) <=> pentane(2) origin: R_Recombination rxn: CCOO <=> oxygen(1) + CCH2 origin: R_Recombination rxn: oxygen(1) + C[CH]CCC(11) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]CCC(11) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: CCCC(C)OO <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical rxn: oxygen(1) + [CH2]CCCC(12) <=> [O]O(13) + C=CCCC(17) origin: Disproportionation rxn: CCCCCOO <=> [O]O(13) + C=CCCC(17) origin: HO2_Elimination_from_PeroxyRadical rxn: CC[CH]CC(7) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + [CH2]CCCC(12) <=> C=CCCC(17) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC(C)OO <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)OO <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]CC(C)OO(57) <=> C=CCCC(17) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCC(CC)OO <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: C[CH]CCC(11) + CCC(CC)OO <=> C=CCCC(17) + CCC(CC)OO(36) origin: Disproportionation rxn: [O]O(13) + CCH2 <=> CCOO(34) origin: R_Recombination rxn: CCOO(34) + CC[CH]CC(7) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(34) + C[CH]CCC(11) <=> CCOO + pentane(2) origin: H_Abstraction rxn: CCOO(34) + [CH2]CCCC(12) <=> CCOO + pentane(2) origin: H_Abstraction rxn: [O]O(13) + CCOO <=> oxygen(1) + CCOO(34) origin: H_Abstraction rxn: CCOO(34) + CCCC(C)OO <=> CCOO + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + C[CH]CC(C)OO(57) <=> CCOO + CCCC(C)OO(24) origin: H_Abstraction rxn: CCOO(34) + CCC(CC)OO <=> CCOO + CCC(CC)OO(36) origin: H_Abstraction rxn: CCOO + C[CH]CCC(11) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: CCOO + CC[CH]CC(7) <=> CCOO(34) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCCOO <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCOO <=> C=CCCC(17) + CCCCCOO(105) origin: Disproportionation rxn: [CH2]CCCC(12) + CC(CC(C)OO)OO <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: C[CH]CCC(11) + CC(CC(C)OO)OO <=> C=CCCC(17) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCOO + [CH2]CCCC(12) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: CCOO + C[CH]CCC(11) <=> CCOO(34) + C=CCCC(17) origin: Disproportionation rxn: CCH2 + [CH2]CCOO(77) <=> CCCCCOO(105) origin: R_Recombination rxn: CCOO + CCCOO(35) <=> CCOO(34) + CCCOO origin: H_Abstraction rxn: [O]O(13) + C[CH]CCC(11) <=> OO(21) + C=CCCC(17) origin: Disproportionation rxn: [O]O(13) + [CH2]CCCC(12) <=> OO(21) + C=CCCC(17) origin: Disproportionation rxn: OO(21) + CCOO <=> [O]O(13) + CCOO(34) origin: H_Abstraction rxn: [O]O(13) + CCCCCOO <=> oxygen(1) + OH + CCCCCO origin: Peroxyl_Disproportionation rxn: OH + CCCCCO <=> CCCCCOO(105) origin: R_Recombination rxn: CCCCCOO + CCCCCOO <=> oxygen(1) + CCCCCO + CCCCCO origin: Peroxyl_Disproportionation rxn: CCCC(C)OO + CCCCCOO <=> oxygen(1) + CCCC(C)O + CCCCCO origin: Peroxyl_Disproportionation rxn: CCCC(C)OO(24) + CCCCCOO(105) <=> O(62) + CCCCCO + CCCC(C)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CCCC(C)OO(24) <=> O(62) + CCOO + CCCC(C)O origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(36) + CCCCCOO(105) <=> O(62) + CCCCCO + CCC(CC)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(105) + CCCCCOO(105) <=> O(62) + CCCCCO + CCCCCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOO(105) + CC(CC(C)OO)OO(126) <=> O(62) + CCCCCO + CC(CC(C)OO)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(34) + CCCCCOO(105) <=> O(62) + CCOO + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(35) + CCCCCOO(105) <=> O(62) + CCCOO + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCCCCOO(105) <=> [O]O(13) + O(62) + CCCCCO origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(21) + CCOO(34) <=> OH + O(62) + CCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + CCOO <=> oxygen(1) + O(62) + CC=O(85) origin: Peroxyl_Termination rxn: CCCOO + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(77) + [CH2]CCCC(12) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: CCCOO + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: [CH2]CCOO(77) + C[CH]CCC(11) <=> CCCOO(35) + C=CCCC(17) origin: Disproportionation rxn: OH + [CH2]CCCC(12) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: OH + C[CH]CCC(11) <=> O(62) + C=CCCC(17) origin: Disproportionation rxn: CCCCCOO <=> OH + CCCCC=O(120) origin: intra_H_migration rxn: [O]O(13) + CCCCCOO <=> oxygen(1) + O(62) + CCCCC=O(120) origin: Peroxyl_Termination rxn: oxygen(1) + CCCCCO <=> [O]O(13) + CCCCC=O(120) origin: Disproportionation rxn: [O]O(13) + CCCCCO <=> OO(21) + CCCCC=O(120) origin: Disproportionation rxn: C[CH]CCC(11) + CCCCCO <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCCCO <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CCCCCO + CCC(CC)OO <=> CCCCC=O(120) + CCC(CC)OO(36) origin: Disproportionation rxn: CCCCCO + CCCC(C)OO <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: CCCCCO + CC(CC(C)OO)OO <=> CCCCC=O(120) + CC(CC(C)OO)OO(126) origin: Disproportionation rxn: CCCCCO + CCCCCOO <=> CCCCC=O(120) + CCCCCOO(105) origin: Disproportionation rxn: OH + CCCCCO <=> O(62) + CCCCC=O(120) origin: Disproportionation rxn: CCCOO + CCCCCO <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation rxn: CCCCCO + C[CH]CC(C)OO(57) <=> CCCCC=O(120) + CCCC(C)OO(24) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCCCO <=> CCCCC=O(120) + pentane(2) origin: Disproportionation rxn: CCCCCO <=> C[CH]CCCO(150) origin: intra_H_migration rxn: [CH2]CCOO(77) + CCCCCO <=> CCCOO(35) + CCCCC=O(120) origin: Disproportionation The tested model has 101 reactions that the original model does not have. ❌ rxn: CCCCCOO <=> C[CH]CCCOO(51)` origin: intra_H_migration

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): 00:00:02:11 Current: Execution time (DD:HH:MM:SS): 00:00:02:14 Reference: Memory used: 2189.50 MB Current: Memory used: 2194.87 MB

nitrogen Passed Core Comparison ✅

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

nitrogen Failed Edge Comparison ❌

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

Non-identical kinetics! ❌ original: rxn: OH(5) + H2CNH(61) <=> [CH2]NO(95) origin: R_Addition_MultipleBond tested: rxn: OH(5) + H2CNH(61) <=> [CH2]NO(95) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 1.10 2.31 2.86 3.10 3.18 3.05 2.47 1.87
k(T): -3.31 -0.68 0.84 1.82 2.96 3.59 4.30 4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond""") Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: NH2(41) + H2CNH(61) <=> [CH2]NN(97) origin: R_Addition_MultipleBond tested: rxn: NH2(41) + H2CNH(61) <=> [CH2]NN(97) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 1.10 2.31 2.86 3.10 3.18 3.05 2.47 1.87
k(T): -3.31 -0.68 0.84 1.82 2.96 3.59 4.30 4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond""") Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;NH2J] Euclidian distance = 4.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CH3(17) + H2CNH(61) <=> [CH2]NC(99) origin: R_Addition_MultipleBond tested: rxn: CH3(17) + H2CNH(61) <=> [CH2]NC(99) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 1.10 2.31 2.86 3.10 3.18 3.05 2.47 1.87
k(T): -3.31 -0.68 0.84 1.82 2.96 3.59 4.30 4.56

kinetics: Arrhenius(A=(9.86e+36,'cm^3/(mol*s)'), n=-8.41, Ea=(12.44,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(2.03998e+21,'cm^3/(mol*s)'), n=-2.717, Ea=(16.318,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") Identical kinetics comments: kinetics: Estimated using template [N3d-H_Cds-HH;YJ] for rate rule [N3d-H_Cds-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CH2O(18) + CH3(17) <=> [CH2]OC(108) origin: R_Addition_MultipleBond tested: rxn: CH2O(18) + CH3(17) <=> [CH2]OC(108) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.44 1.23 2.29 3.03 4.04 4.71 5.73 6.35
k(T): -34.56 -23.98 -17.61 -13.35 -8.00 -4.78 -0.43 1.77

kinetics: Arrhenius(A=(5166.39,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.5232e+11,'cm^3/(mol*s)'), n=0.87, Ea=(57.519,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""") kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: O(4) + HNO(48) <=> HNOO(47) origin: R_Addition_MultipleBond tested: rxn: O(4) + HNO(48) <=> HNOO(47) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 0.87 2.42 3.40 4.08 4.98 5.57 6.45 6.96
k(T): 2.54 3.81 4.61 5.17 5.92 6.41 7.15 7.60

kinetics: Arrhenius(A=(1.16997e+07,'cm^3/(mol*s)'), n=2.021, Ea=(7.142,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(8.69342e+07,'cm^3/(mol*s)'), n=1.9, Ea=(5.633,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""") Identical kinetics comments: kinetics: Estimated using template [Od_R;YJ] for rate rule [Od_N3d;O_atom_triplet] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: OH(5) + HNO(48) <=> HONHO(74) origin: R_Addition_MultipleBond tested: rxn: OH(5) + HNO(48) <=> HONHO(74) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 0.97 2.24 2.83 3.11 3.24 3.14 2.64 2.09
k(T): -2.30 0.02 1.33 2.14 3.06 3.53 3.97 4.05

kinetics: Arrhenius(A=(9.88497e+35,'cm^3/(mol*s)'), n=-8.04, Ea=(12.5,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(3.03049e+24,'cm^3/(mol*s)'), n=-3.863, Ea=(15.393,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""") Identical kinetics comments: kinetics: Estimated using template [N3d_R;YJ] for rate rule [N3d-H_Od;OJ_pri] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond

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): 00:00:03:34 Current: Execution time (DD:HH:MM:SS): 00:00:03:40 Reference: Memory used: 2051.39 MB Current: Memory used: 2078.71 MB

oxidation Passed Core Comparison ✅

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

oxidation Failed Edge Comparison ❌

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

Non-identical kinetics! ❌ original: rxn: CO2(13) + CH3(19) <=> CO[C]=O(79) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + CH3(19) <=> CO[C]=O(79) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -12.00 -7.52 -4.78 -2.91 -0.52 0.98 3.09 4.24
k(T): -34.24 -23.66 -17.30 -13.04 -7.69 -4.47 -0.13 2.08

kinetics: Arrhenius(A=(22935.3,'cm^3/(mol*s)'), n=2.538, Ea=(22.857,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 89.3 to 95.6 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd-O2d;CsJ-HHH] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CH2O(18) + CH3(19) <=> [CH2]OC(83) origin: R_Addition_MultipleBond tested: rxn: CH2O(18) + CH3(19) <=> [CH2]OC(83) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.44 1.23 2.29 3.03 4.04 4.71 5.73 6.35
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(5169.11,'cm^3/(mol*s)'), n=2.854, Ea=(7.163,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""") kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-HH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CH3(19) + CH2CO(25) <=> C=[C]OC(86) origin: R_Addition_MultipleBond tested: rxn: CH3(19) + CH2CO(25) <=> C=[C]OC(86) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -1.21 0.50 1.58 2.33 3.34 4.01 5.01 5.60
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(11467.7,'cm^3/(mol*s)'), n=2.538, Ea=(7.626,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""") kinetics: Estimated using template [R_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CsJ-HHH] for rate rule [Od_Cdd;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CH3(19) + CH3CHO(35) <=> C[CH]OC(89) origin: R_Addition_MultipleBond tested: rxn: CH3(19) + CH3CHO(35) <=> C[CH]OC(89) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 0.80 2.53 3.60 4.34 5.29 5.90 6.77 7.25
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond""") kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-CsH;CsJ-HHH] Euclidian distance = 2.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: OH(5) + CH2O(18) <=> [CH2]OO(71) origin: R_Addition_MultipleBond tested: rxn: OH(5) + CH2O(18) <=> [CH2]OO(71) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -19.98 -13.28 -9.19 -6.42 -2.88 -0.68 2.40 4.05
k(T): -18.71 -12.02 -7.94 -5.17 -1.63 0.57 3.64 5.29

kinetics: Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(52242.9,'cm^3/(mol*s)'), n=3.136, Ea=(34.588,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.""") Identical kinetics comments: kinetics: Estimated using template [Od_CO-HH;YJ] for rate rule [Od_CO-HH;OJ_pri] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 139.6 to 144.7 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: HCO(14) + CH2O(18) <=> [CH2]OC=O(122) origin: R_Addition_MultipleBond tested: rxn: HCO(14) + CH2O(18) <=> [CH2]OC=O(122) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -5.15 -2.30 -0.55 0.64 2.16 3.11 4.45 5.18
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(3.48081e+07,'cm^3/(mol*s)'), n=1.585, Ea=(14.575,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""") kinetics: Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: HCO(14) + CH3CHO(35) <=> C[CH]OC=O(127) origin: R_Addition_MultipleBond tested: rxn: HCO(14) + CH3CHO(35) <=> C[CH]OC=O(127) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 0.80 2.53 3.60 4.34 5.29 5.90 6.77 7.25
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(8.577,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""") kinetics: Estimated using template [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-CsH;CO_pri_rad] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(131) origin: R_Addition_MultipleBond tested: rxn: CH2O(18) + CH3CO(33) <=> [CH2]OC(C)=O(131) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -10.64 -6.55 -4.10 -2.46 -0.42 0.81 2.45 3.26
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""") kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-HH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(135) origin: R_Addition_MultipleBond tested: rxn: CH2O(18) + CH2CHO(34) <=> [CH2]OOC=C(135) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -40.87 -29.38 -22.48 -17.88 -12.13 -8.68 -4.08 -1.78
k(T): -42.32 -30.58 -23.49 -18.74 -12.74 -9.10 -4.16 -1.61

kinetics: Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(63.125,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.""") Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 260.4 to 264.1 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: CH2O(18) + C2H5(29) <=> [CH2]OCC(145) origin: R_Addition_MultipleBond tested: rxn: CH2O(18) + C2H5(29) <=> [CH2]OCC(145) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 0.09 1.54 2.47 3.13 4.03 4.63 5.57 6.14
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(2336.15,'cm^3/(mol*s)'), n=2.856, Ea=(5.973,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""") kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-HH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CO2(13) + C2H5(29) <=> CCO[C]=O(163) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + C2H5(29) <=> CCO[C]=O(163) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -10.67 -6.69 -4.25 -2.59 -0.44 0.91 2.82 3.87
k(T): -34.24 -23.66 -17.30 -13.04 -7.69 -4.47 -0.13 2.08

kinetics: Arrhenius(A=(4684.62,'cm^3/(mol*s)'), n=2.542, Ea=(20.094,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Estimated using template [R_R;CsJ-CsHH] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 80.0 to 84.1 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-CsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: O=COO(177) + CH3(19) <=> OH(5) + COC=O(194) origin: R_Addition_MultipleBond tested: rxn: O=COO(177) + CH3(19) <=> OH(5) + COC=O(194) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -0.21 1.52 2.59 3.34 4.32 4.95 5.89 6.43
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(6.77279e+06,'cm^3/(mol*s)'), n=1.964, Ea=(8.101,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond""") kinetics: Estimated using average of templates [R_R;CsJ-HHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ-HHH] for rate rule [Od_CO-NdH;CsJ-HHH] Euclidian distance = 1.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197) origin: R_Addition_MultipleBond tested: rxn: O=COO(177) + C2H5(29) <=> OH(5) + CCOC=O(197) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): 0.32 1.83 2.77 3.43 4.31 4.87 5.72 6.22
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(3.06092e+06,'cm^3/(mol*s)'), n=1.966, Ea=(6.912,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond""") kinetics: Estimated using average of templates [R_R;CsJ-CsHH] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 3.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CsJ] for rate rule [Od_CO-NdH;CsJ-CsHH] Euclidian distance = 1.4142135623730951 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199) origin: R_Addition_MultipleBond tested: rxn: O=COO(177) + CH3CO(33) <=> OH(5) + CC(=O)OC=O(199) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -10.64 -6.55 -4.10 -2.46 -0.42 0.81 2.45 3.26
k(T): -34.55 -23.96 -17.60 -13.34 -8.00 -4.77 -0.43 1.78

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(1.56049e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond""") kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_CO;CJ] for rate rule [Od_CO-NdH;CO_rad/NonDe] Euclidian distance = 3.1622776601683795 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CO2(13) + HCO(14) <=> O=[C]OC=O(202) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + HCO(14) <=> O=[C]OC=O(202) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -10.34 -6.25 -3.80 -2.16 -0.12 1.11 2.75 3.56
k(T): -34.24 -23.66 -17.30 -13.04 -7.69 -4.47 -0.13 2.08

kinetics: Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using template [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(204) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + CH3CO(33) <=> CC(=O)O[C]=O(204) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -10.34 -6.25 -3.80 -2.16 -0.12 1.11 2.75 3.56
k(T): -22.29 -14.96 -10.55 -7.60 -3.91 -1.68 1.31 2.82

kinetics: Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(22.45,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(5.69722e+11,'cm^3/(mol*s)'), n=0.434, Ea=(39.976,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond kinetics: Estimated using average of templates [R_R;CO_rad] + [Od_R;CJ] for rate rule [Od_Cdd-O2d;CO_rad/NonDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: CO2(13) + CH2CHO(34) <=> C=COO[C]=O(208) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + CH2CHO(34) <=> C=COO[C]=O(208) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -50.52 -36.53 -28.14 -22.55 -15.56 -11.36 -5.77 -2.97
k(T): -51.97 -37.74 -29.16 -23.41 -16.17 -11.79 -5.85 -2.80

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(76.78,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.""") Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 317.6 to 321.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: CO2(13) + CH2CHO(34) <=> C=COC([O])=O(209) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + CH2CHO(34) <=> C=COC([O])=O(209) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -13.86 -9.12 -6.27 -4.38 -2.00 -0.58 1.32 2.27
k(T): -15.32 -10.33 -7.29 -5.23 -2.61 -1.00 1.24 2.44

kinetics: Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(60255.3,'cm^3/(mol*s)'), n=1.971, Ea=(26.052,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.""") Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 105.7 to 109.0 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: CO2(13) + [O]C=O(52) <=> O=[C]OOC=O(210) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + [O]C=O(52) <=> O=[C]OOC=O(210) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -17.15 -11.44 -8.01 -5.72 -2.86 -1.15 1.14 2.29
k(T): -18.61 -12.64 -9.02 -6.58 -3.47 -1.57 1.07 2.46

kinetics: Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(241021,'cm^3/(mol*s)'), n=1.971, Ea=(31.395,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.""") Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond Ea raised from 124.6 to 131.4 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: CO2(13) + [O]C=O(52) <=> [O]C(=O)OC=O(211) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + [O]C=O(52) <=> [O]C(=O)OC=O(211) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -5.69 -2.92 -1.25 -0.14 1.25 2.08 3.19 3.75
k(T): -7.15 -4.12 -2.26 -1.00 0.64 1.66 3.12 3.92

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(15.25,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.""") kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 60.1 to 63.8 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 58.3 to 63.8 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [O]C=O(52) + CH2O(18) <=> [CH2]OOC=O(212) origin: R_Addition_MultipleBond tested: rxn: [O]C=O(52) + CH2O(18) <=> [CH2]OOC=O(212) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -7.51 -4.28 -2.34 -1.05 0.57 1.54 2.83 3.48
k(T): -8.96 -5.48 -3.35 -1.91 -0.04 1.12 2.76 3.65

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(17.741,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.""") Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 67.4 to 74.2 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [O]C=O(52) + CH2CO(25) <=> C=[C]OOC=O(214) origin: R_Addition_MultipleBond tested: rxn: [O]C=O(52) + CH2CO(25) <=> C=[C]OOC=O(214) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -23.74 -16.45 -12.08 -9.16 -5.52 -3.33 -0.42 1.04
k(T): -25.19 -17.66 -13.09 -10.02 -6.13 -3.75 -0.49 1.21

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(40.022,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.""") Identical kinetics comments: kinetics: Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 167.5 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: [O]C=O(52) + CH2CO(25) <=> O=[C]COC=O(215) origin: R_Addition_MultipleBond tested: rxn: [O]C=O(52) + CH2CO(25) <=> O=[C]COC=O(215) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -5.05 -2.44 -0.87 0.18 1.49 2.27 3.32 3.84
k(T): -1.20 0.33 1.30 1.97 2.87 3.44 4.31 4.81

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Cds-HH_Ck;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: [O]C=O(52) + CH2CO(25) <=> [CH2]C(=O)OC=O(216) origin: R_Addition_MultipleBond tested: rxn: [O]C=O(52) + CH2CO(25) <=> [CH2]C(=O)OC=O(216) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -5.05 -2.44 -0.87 0.18 1.49 2.27 3.32 3.84
k(T): -1.20 0.33 1.30 1.97 2.87 3.44 4.31 4.81

kinetics: Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(14.369,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(120511,'cm^3/(mol*s)'), n=1.971, Ea=(7.093,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") Identical kinetics comments: kinetics: Estimated using template [Cd_R;O_rad/OneDe] for rate rule [Ck_O;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: [O]C=O(52) + C2H4(27) <=> [CH2]COC=O(218) origin: R_Addition_MultipleBond tested: rxn: [O]C=O(52) + C2H4(27) <=> [CH2]COC=O(218) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -3.73 -1.38 0.07 1.05 2.33 3.13 4.27 4.90
k(T): 2.95 3.41 3.77 4.07 4.54 4.91 5.59 6.08

kinetics: Arrhenius(A=(7.54719e+06,'cm^3/(mol*s)'), n=1.61, Ea=(11.8,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""") kinetics: Arrhenius(A=(0.111714,'cm^3/(mol*s)'), n=3.942, Ea=(-0.183,'kcal/mol'), T0=(1,'K'), comment="""From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond""") kinetics: Estimated using template [Cds-HH_Cds-HH;OJ_sec] for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond kinetics: From training reaction 2956 used for Cds-HH_Cds-HH;O_rad/OneDe Exact match found for rate rule [Cds-HH_Cds-HH;O_rad/OneDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: R_Addition_MultipleBond

Non-identical kinetics! ❌ original: rxn: [O]C=O(52) + CH3CHO(35) <=> C[CH]OOC=O(221) origin: R_Addition_MultipleBond tested: rxn: [O]C=O(52) + CH3CHO(35) <=> C[CH]OOC=O(221) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -8.95 -5.03 -2.67 -1.08 0.93 2.14 3.80 4.65
k(T): -9.68 -5.64 -3.17 -1.51 0.62 1.93 3.76 4.74

kinetics: Arrhenius(A=(4.5607e+10,'cm^3/(mol*s)'), n=0.695, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(3.10497e+07,'cm^3/(mol*s)'), n=1.681, Ea=(21.051,'kcal/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.""") Identical kinetics comments: kinetics: Estimated using average of templates [R_R;O_rad/OneDe] + [Od_CO-CsH;YJ] for rate rule [Od_CO-CsH;O_rad/OneDe] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 82.4 to 88.1 kJ/mol to match endothermicity of reaction.

Non-identical kinetics! ❌ original: rxn: CO2(13) + CH2OH(30) <=> O=[C]OCO(231) origin: R_Addition_MultipleBond tested: rxn: CO2(13) + CH2OH(30) <=> O=[C]OCO(231) origin: R_Addition_MultipleBond

k(1bar) 300K 400K 500K 600K 800K 1000K 1500K 2000K
k(T): -6.96 -3.91 -2.03 -0.75 0.90 1.93 3.40 4.21
k(T): -34.24 -23.66 -17.30 -13.04 -7.69 -4.47 -0.13 2.08

kinetics: Arrhenius(A=(207386,'cm^3/(mol*s)'), n=1.993, Ea=(15.394,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction.""") kinetics: Arrhenius(A=(3.12099e+11,'cm^3/(mol*s)'), n=0.868, Ea=(57.501,'kcal/mol'), T0=(1,'K'), comment="""Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""") kinetics: Estimated using template [R_R;CsJ-OsHH] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 59.3 to 64.4 kJ/mol to match endothermicity of reaction. kinetics: Estimated using template [Od_R;CsJ] for rate rule [Od_Cdd-O2d;CsJ-OsHH] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond

Observables Test Case: Oxidation Comparison

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

oxidation Passed Observable Testing ✅

Regression test sulfur:

Reference: Execution time (DD:HH:MM:SS): 00:00:01:20 Current: Execution time (DD:HH:MM:SS): 00:00:01:25 Reference: Memory used: 2161.99 MB Current: Memory used: 2174.68 MB

sulfur Passed Core Comparison ✅

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

sulfur Failed Edge Comparison ❌

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

Observables Test Case: SO2 Comparison

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

sulfur Passed Observable Testing ✅

Regression test superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:00:52 Current: Execution time (DD:HH:MM:SS): 00:00:00:53 Reference: Memory used: 2323.75 MB Current: Memory used: 2343.42 MB

superminimal Passed Core Comparison ✅

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

superminimal Passed Edge Comparison ✅

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

Regression test RMS_constantVIdealGasReactor_superminimal:

Reference: Execution time (DD:HH:MM:SS): 00:00:03:34 Current: Execution time (DD:HH:MM:SS): 00:00:03:53 Reference: Memory used: 2726.17 MB Current: Memory used: 2716.38 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): 00:00:09:42 Current: Execution time (DD:HH:MM:SS): 00:00:09:47 Reference: Memory used: 2698.77 MB Current: Memory used: 2701.89 MB

RMS_CSTR_liquid_oxidation Failed Core Comparison ❌

Original model has 37 species. Test model has 35 species. ❌ Original model has 232 reactions. Test model has 207 reactions. ❌ The original model has 4 species that the tested model does not have. ❌ spc: CCC(37) spc: CCCC(C)O spc: CC=O(100) spc: C[CH]OCCC(127) The tested model has 2 species that the original model does not have. ❌ spc: CCC([O])CC(33) spc: CCC=O(57) The original model has 41 reactions that the tested model does not have. ❌ rxn: CCCOO(60) + CCC(CC)O[O](19) <=> CCCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCOO(60) + CCCC(C)O[O](33) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: [OH](21) + CCCC(C)[O](62) <=> CCCC(C)OO(59) origin: R_Recombination rxn: [O]O(13) + CCCC(C)O[O](33) <=> oxygen(1) + [OH](21) + CCCC(C)[O](62) origin: Peroxyl_Disproportionation rxn: CCC(CC)OO(23) + CCCC(C)OO(59) <=> O(40) + CCCC(C)[O](62) + CCC(CC)O[O](19) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(59) + CCCC(C)OO(59) <=> O(40) + CCCC(C)[O](62) + CCCC(C)O[O](33) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCO[O](36) + CCCC(C)[O](62) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(59) + CCCCCOO(90) <=> O(40) + CCCC(C)[O](62) + CCCCCO[O](70) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(60) + CCCC(C)OO(59) <=> O(40) + CCCO[O](34) + CCCC(C)[O](62) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)O[O](33) + CCCC(C)O[O](33) <=> oxygen(1) + CCCC(C)[O](62) + CCCC(C)[O](62) origin: Peroxyl_Disproportionation rxn: OO(20) + CCCC(C)OO(59) <=> [O]O(13) + O(40) + CCCC(C)[O](62) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=O(100) + [CH2]CC(5) <=> CCCC(C)[O](62) origin: R_Addition_MultipleBond rxn: OO(20) + CCCO[O](34) <=> [O]O(13) + CCCOO(60) origin: H_Abstraction rxn: CCCOO(60) + CCCCCO[O](70) <=> CCCO[O](34) + CCCCCOO(90) origin: H_Abstraction rxn: [OH](21) + CCCOO(60) <=> O(40) + CCCO[O](34) origin: H_Abstraction rxn: OO(20) + CCCOO(60) <=> [OH](21) + O(40) + CCCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + CCO[O](36) <=> oxygen(1) + O(40) + CC=O(100) origin: Peroxyl_Termination rxn: CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(127) origin: R_Addition_MultipleBond rxn: CCCOO(60) + C[CH]CC(C)OO(48) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction rxn: CCC(37) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + C[CH]CC(C)OO(48) origin: H_Abstraction rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + CCC(CC)O[O](19) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(37) + CCCCCO[O](70) origin: H_Abstraction rxn: [CH2]CC(5) + CCCOO(60) <=> CCCO[O](34) + CCC(37) origin: H_Abstraction rxn: [OH](21) + CCC(37) <=> O(40) + [CH2]CC(5) origin: H_Abstraction rxn: OO(20) + [CH2]CC(5) <=> [O]O(13) + CCC(37) origin: H_Abstraction rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(37) origin: H_Abstraction rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: CCCOO(60) + C[CH]C(CC)OO(31) <=> CCCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(31) origin: H_Abstraction rxn: CCCO[O](34) + CC(CC(C)OO)OO(171) <=> CCCOO(60) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: CCCC(C)OO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)[O](62) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition The tested model has 16 reactions that the original model does not have. ❌ rxn: [O]O(13) + CCC(CC)O[O](18) <=> oxygen(1) + [OH](22) + CCC([O])CC(33) origin: Peroxyl_Disproportionation rxn: CCC(CC)O[O](18) + CCC(CC)O[O](18) <=> oxygen(1) + CCC([O])CC(33) + CCC([O])CC(33) origin: Peroxyl_Disproportionation rxn: [OH](22) + CCC([O])CC(33) <=> CCC(CC)OO(21) origin: R_Recombination rxn: C[CH2](6) + CCC=O(57) <=> CCC([O])CC(33) origin: R_Addition_MultipleBond rxn: CCC(CC)OO(21) + CCC(CC)OO(21) <=> O(34) + CCC([O])CC(33) + CCC(CC)O[O](18) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(21) + CCCC(C)OO(55) <=> O(34) + CCC([O])CC(33) + CCCC(C)O[O](31) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(75) + CCC(CC)OO(21) <=> O(34) + CCO[O](44) + CCC([O])CC(33) origin: Bimolec_Hydroperoxide_Decomposition rxn: [OH](22) + CCOO(75) <=> O(34) + CCO[O](44) origin: H_Abstraction rxn: CCCOO(74) + CCC(CC)OO(21) <=> O(34) + CCCO[O](45) + CCC([O])CC(33) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(21) + CCCCCOO(106) <=> O(34) + CCC([O])CC(33) + CCCCCO[O](80) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(75) + CCCCCO[O](80) <=> CCO[O](44) + CCCCCOO(106) origin: H_Abstraction rxn: [O]O(13) + CCCO[O](45) <=> oxygen(1) + O(34) + CCC=O(57) origin: Peroxyl_Termination rxn: OO(20) + CCO[O](44) <=> [O]O(13) + CCOO(75) origin: H_Abstraction rxn: OO(20) + CCC(CC)OO(21) <=> [O]O(13) + O(34) + CCC([O])CC(33) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCO[O](44) + CC(CC(C)OO)OO(164) <=> CCOO(75) + CC(CC(C)OO)O[O](143) origin: H_Abstraction rxn: CCC(CC)OO(21) + CC(CC(C)OO)OO(164) <=> O(34) + CCC([O])CC(33) + CC(CC(C)OO)O[O](143) origin: Bimolec_Hydroperoxide_Decomposition

RMS_CSTR_liquid_oxidation Failed Edge Comparison ❌

Original model has 206 species. Test model has 195 species. ❌ Original model has 1508 reactions. Test model has 1389 reactions. ❌ The original model has 31 species that the tested model does not have. ❌ spc: OOOO(22) spc: CCCCO spc: CCCC=O(101) spc: CCCCO(102) spc: CC[CH]C(C)O(103) spc: C[CH]CC(C)O(105) spc: [CH2]CCC(C)O(106) spc: C(118) spc: C=CO(119) spc: C[C]=O(122) spc: C[CH]O(123) spc: CC(O)OO spc: C[CH]OOO(125) spc: CC([O])OO(126) spc: C[CH]OCCC(127) spc: CCCO(128) spc: C[CH]OOOCCC(129) spc: CCCOOC(C)O spc: CC1OOC1C(131) spc: C=COOCC(132) spc: C=COC(C)O(133) spc: CCCOOO spc: CCCOOO(135) spc: C[CH]OCC(136) spc: C=COCCC(137) spc: [CH2]COCCC(138) spc: C[CH]COCC(140) spc: [CH2]CCOCC(141) spc: CCCOCC(149) spc: CC([O])O(150) spc: CCCOOOO(199) The tested model has 20 species that the original model does not have. ❌ spc: CCCCC(58) spc: [CH2]CC(O)CC(60) spc: C=COC(98) spc: CC=CO(99) spc: CC=CO spc: [CH2]CC=O(103) spc: CC[C]=O(104) spc: CC[CH]O(107) spc: CCC(O)OO spc: CC[CH]OOO(110) spc: CCC([O])OO(111) spc: CCC([O])O(114) spc: CCOOO spc: CCOOOO(121) spc: CCO(124) spc: CCOOCC(126) spc: CCOOOOCC(128) spc: CC[CH]OOOCC(129) spc: CCOOC([O])CC(130) spc: CCOOO(135)

Non-identical thermo! ❌ original: [H] tested: [H]

Hf(300K) S(300K) Cp(300K) Cp(400K) Cp(500K) Cp(600K) Cp(800K) Cp(1000K) Cp(1500K)
53.03 26.58 4.97 4.97 4.97 4.97 4.97 4.97 4.97
52.18 24.75 4.97 4.97 4.97 4.97 4.97 4.97 4.97

thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: hydrogen thermo: Thermo library corrected for liquid phase: primaryThermoLibrary + Solvation correction with pentane as solvent and solute estimated using Solute library: [H] The original model has 474 reactions that the tested model does not have. ❌ rxn: CCCOO(60) + CCC(CC)O[O](19) <=> CCCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCOO(60) + CCCC(C)O[O](33) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: CC=O(100) + [CH2]CC(5) <=> CCCC(C)[O](62) origin: R_Addition_MultipleBond rxn: OO(20) + CCCO[O](34) <=> [O]O(13) + CCCOO(60) origin: H_Abstraction rxn: CCCOO(60) + CCCCCO[O](70) <=> CCCO[O](34) + CCCCCOO(90) origin: H_Abstraction rxn: [OH](21) + CCCOO(60) <=> O(40) + CCCO[O](34) origin: H_Abstraction rxn: OO(20) + CCCOO(60) <=> [OH](21) + O(40) + CCCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(127) origin: R_Addition_MultipleBond rxn: CCCOO(60) + C[CH]CC(C)OO(48) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + C[CH]CC(C)OO(48) origin: H_Abstraction rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(37) + CCCCCO[O](70) origin: H_Abstraction rxn: [CH2]CC(5) + CCCOO(60) <=> CCCO[O](34) + CCC(37) origin: H_Abstraction rxn: [OH](21) + CCC(37) <=> O(40) + [CH2]CC(5) origin: H_Abstraction rxn: OO(20) + [CH2]CC(5) <=> [O]O(13) + CCC(37) origin: H_Abstraction rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(37) origin: H_Abstraction rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: CCCOO(60) + C[CH]C(CC)OO(31) <=> CCCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCO[O](34) + CC(CC(C)OO)OO(171) <=> CCCOO(60) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: [O]O(13) + [O]O(13) <=> OOOO(22) origin: R_Recombination rxn: [O]OO(24) + [O]OO(24) <=> oxygen(1) + [O]O(13) + [O]O(13) origin: Peroxyl_Disproportionation rxn: [O]OO(24) + CCC(CC)OO[O](43) <=> oxygen(1) + [O]O(13) + CCC(CC)O[O](19) origin: Peroxyl_Disproportionation rxn: CCCO[O](34) <=> [OH](21) + CCC=O(50) origin: intra_H_migration rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CCC[C](C)OO(65) origin: H_Abstraction rxn: CCC(37) + [CH2]C(CCC)OO(47) <=> [CH2]CC(5) + CCCC(C)OO(59) origin: H_Abstraction rxn: CCC(37) + [CH2]CCC(C)OO(49) <=> [CH2]CC(5) + CCCC(C)OO(59) origin: H_Abstraction rxn: CCCOO(60) + CC[C](CC)OO(55) <=> CCCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCOO(60) + [CH2]CC(CC)OO(32) <=> CCCO[O](34) + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCOO(60) + CCC[C](C)OO(65) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: CCCOO(60) + [CH2]C(CCC)OO(47) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: CCCOO(60) + [CH2]CCC(C)OO(49) <=> CCCO[O](34) + CCCC(C)OO(59) origin: H_Abstraction rxn: oxygen(1) + [OH](21) <=> [O]OO(24) origin: R_Recombination rxn: [CH2](3) + CCCC[O](98) <=> CCCC(C)[O](62) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCC(C)[O](99) <=> CCCC(C)[O](62) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCC(C)[O](99) <=> CCCC(C)[O](62) origin: 1,2_Insertion_carbene rxn: [H](8) + CCCC(C)=O(45) <=> CCCC(C)[O](62) origin: R_Addition_MultipleBond rxn: [CH3](10) + CCCC=O(101) <=> CCCC(C)[O](62) origin: R_Addition_MultipleBond rxn: CCCC(C)[O](62) <=> CCC[C](C)O(102) origin: intra_H_migration rxn: CC[CH]C(C)O(103) <=> CCCC(C)[O](62) origin: intra_H_migration rxn: CCCC(C)[O](62) <=> [CH2]C(O)CCC(104) origin: intra_H_migration rxn: CCCC(C)[O](62) <=> C[CH]CC(C)O(105) origin: intra_H_migration rxn: CCCC(C)[O](62) <=> [CH2]CCC(C)O(106) origin: intra_H_migration rxn: oxygen(1) + CCCC(C)[O](62) <=> [O]O(13) + CCCC(C)=O(45) origin: Disproportionation rxn: oxygen(1) + CCCC(C)[O](62) <=> CCCC(C)OO[O](107) origin: R_Recombination rxn: CCCC(C)[O](62) + pentane(2) <=> CC[CH]CC(7) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + pentane(2) <=> C[CH]CCC(11) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + pentane(2) <=> [CH2]CCCC(12) + CCCC(C)O(108) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCC(C)[O](62) <=> CCCC(C)=O(45) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](62) <=> CC=CCC(16) + CCCC(C)O(108) origin: Disproportionation rxn: C[CH]CCC(11) + CCCC(C)[O](62) <=> C=CCCC(25) + CCCC(C)O(108) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](62) <=> OO(20) + CCCC(C)=O(45) origin: Disproportionation rxn: [O]O(13) + CCCC(C)[O](62) <=> oxygen(1) + CCCC(C)O(108) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)[O](62) <=> CCCC(C)OOO(110) origin: R_Recombination rxn: CC[CH]CC(7) + CCCC(C)[O](62) <=> CCCC(C)=O(45) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CCCC(C)[O](62) <=> CC=CCC(16) + CCCC(C)O(108) origin: Disproportionation rxn: CCCC(C)[O](62) + CCC(CC)O[O](19) <=> CCCC(C)=O(45) + CCC(CC)OO(23) origin: Disproportionation rxn: CCCC(C)[O](62) + CCCC(C)O[O](33) <=> CCCC(C)=O(45) + CCCC(C)OO(59) origin: Disproportionation rxn: CCCC(C)[O](62) + CCC(CC)OO(23) <=> CCC(CC)O[O](19) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCC(CC)OO(23) <=> CC[C](CC)OO(55) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCC(CC)OO(23) <=> C[CH]C(CC)OO(31) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCC(CC)OO(23) <=> [CH2]CC(CC)OO(32) + CCCC(C)O(108) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCC(C)[O](62) <=> CCCC(C)=O(45) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + CCCC(C)[O](62) <=> C=CCCC(25) + CCCC(C)O(108) origin: Disproportionation rxn: CCCC(C)[O](62) + CCCC(C)OO(59) <=> CCCC(C)O[O](33) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCC(C)OO(59) <=> CCC[C](C)OO(65) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCC(C)OO(59) <=> CC[CH]C(C)OO(46) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCC(C)OO(59) <=> C[CH]CC(C)OO(48) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCC(C)OO(59) <=> [CH2]C(CCC)OO(47) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCC(C)OO(59) <=> [CH2]CCC(C)OO(49) + CCCC(C)O(108) origin: H_Abstraction rxn: C=CCCC(25) + CCCC(C)[O](62) <=> C=CC[CH]C(76) + CCCC(C)O(108) origin: H_Abstraction rxn: C=CCCC(25) + CCCC(C)[O](62) <=> [CH2]C=CCC(78) + CCCC(C)O(108) origin: H_Abstraction rxn: C=CCCC(25) + CCCC(C)[O](62) <=> [CH2]CCC=C(79) + CCCC(C)O(108) origin: H_Abstraction rxn: C=[C]CCC(80) + CCCC(C)O(108) <=> C=CCCC(25) + CCCC(C)[O](62) origin: H_Abstraction rxn: [CH]=CCCC(81) + CCCC(C)O(108) <=> C=CCCC(25) + CCCC(C)[O](62) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCCCO[O](70) <=> CCCC(C)=O(45) + CCCCCOO(90) origin: Disproportionation rxn: [OH](21) + CCCC(C)[O](62) <=> O(40) + CCCC(C)=O(45) origin: Disproportionation rxn: CCOO(72) + CCCC(C)[O](62) <=> CCO[O](36) + CCCC(C)O(108) origin: H_Abstraction rxn: CCOO(72) + CCCC(C)[O](62) <=> C[CH]OO(63) + CCCC(C)O(108) origin: H_Abstraction rxn: CCOO(72) + CCCC(C)[O](62) <=> [CH2]COO(69) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCCCOO(90) <=> CCCCCO[O](70) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCCCOO(90) <=> CC[CH]CCOO(86) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCCCOO(90) <=> CCC[CH]COO(85) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCCCOO(90) <=> C[CH]CCCOO(87) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCCCOO(90) <=> CCCC[CH]OO(96) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCCCOO(90) <=> [CH2]CCCCOO(88) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCOO(60) + CCCC(C)[O](62) <=> CCCO[O](34) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCOO(60) + CCCC(C)[O](62) <=> C[CH]COO(51) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCOO(60) + CCCC(C)[O](62) <=> CC[CH]OO(54) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCOO(60) + CCCC(C)[O](62) <=> [CH2]CCOO(52) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CCCC(C)[O](62) <=> CCCC(C)=O(45) + CCCC(C)O(108) origin: Disproportionation rxn: [OH](21) + CCCC(C)O(108) <=> O(40) + CCCC(C)[O](62) origin: H_Abstraction rxn: [O]O(13) + CCCC(C)O(108) <=> OO(20) + CCCC(C)[O](62) origin: H_Abstraction rxn: [O]OO(24) + CCCC(C)O[O](33) <=> oxygen(1) + [O]O(13) + CCCC(C)[O](62) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](33) + CCC(CC)OO[O](43) <=> oxygen(1) + CCCC(C)[O](62) + CCC(CC)O[O](19) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](33) + CCCC(C)OO[O](107) <=> oxygen(1) + CCCC(C)[O](62) + CCCC(C)O[O](33) origin: Peroxyl_Disproportionation rxn: CCCC(C)O[O](33) + CCCCCOO[O](113) <=> oxygen(1) + CCCC(C)[O](62) + CCCCCO[O](70) origin: Peroxyl_Disproportionation rxn: OOO(114) + CCCCCOO(90) <=> [O]O(13) + O(40) + CCCCCO[O](70) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(20) + CCCCCOOO(116) <=> [O]O(13) + O(40) + CCCCCO[O](70) origin: Bimolec_Hydroperoxide_Decomposition rxn: [C-]#[O+](117) + C(118) <=> CC=O(100) origin: 1,2_Insertion_CO rxn: C=CO(119) <=> CC=O(100) origin: Ketoenol rxn: [CH]=O(120) + [CH3](10) <=> CC=O(100) origin: R_Recombination rxn: [H](8) + C=C[O](121) <=> CC=O(100) origin: R_Recombination rxn: [H](8) + C[C]=O(122) <=> CC=O(100) origin: R_Recombination rxn: [O]O(13) + C=C[O](121) <=> oxygen(1) + CC=O(100) origin: H_Abstraction rxn: oxygen(1) + CC=O(100) <=> [O]O(13) + C[C]=O(122) origin: H_Abstraction rxn: C[CH]O(123) + CC[CH]CC(7) <=> CC=O(100) + pentane(2) origin: Disproportionation rxn: CC[O](92) + CC[CH]CC(7) <=> CC=O(100) + pentane(2) origin: Disproportionation rxn: C[CH]O(123) + C[CH]CCC(11) <=> CC=O(100) + pentane(2) origin: Disproportionation rxn: CC[O](92) + C[CH]CCC(11) <=> CC=O(100) + pentane(2) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CCCC(12) <=> CC=O(100) + pentane(2) origin: Disproportionation rxn: CC[O](92) + [CH2]CCCC(12) <=> CC=O(100) + pentane(2) origin: Disproportionation rxn: [CH2]CC(5) + C[CH]CCC(11) <=> C=CC(26) + pentane(2) origin: Disproportionation rxn: C[CH]COO(51) + pentane(2) <=> CCCOO(60) + C[CH]CCC(11) origin: H_Abstraction rxn: CC[CH]OO(54) + pentane(2) <=> CCCOO(60) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH2]CCOO(52) + pentane(2) <=> CCCOO(60) + C[CH]CCC(11) origin: H_Abstraction rxn: CC=O(100) + C[CH]CCC(11) <=> C=C[O](121) + pentane(2) origin: H_Abstraction rxn: CC=O(100) + C[CH]CCC(11) <=> C[C]=O(122) + pentane(2) origin: H_Abstraction rxn: OO(20) + C[CH]COO(51) <=> [O]O(13) + CCCOO(60) origin: H_Abstraction rxn: [O]O(13) + CCCOO(60) <=> OO(20) + CC[CH]OO(54) origin: H_Abstraction rxn: OO(20) + [CH2]CCOO(52) <=> [O]O(13) + CCCOO(60) origin: H_Abstraction rxn: oxygen(1) + C[CH]O(123) <=> [O]O(13) + CC=O(100) origin: Disproportionation rxn: oxygen(1) + CC[O](92) <=> [O]O(13) + CC=O(100) origin: Disproportionation rxn: CC(O)O[O](124) <=> [O]O(13) + CC=O(100) origin: HO2_Elimination_from_PeroxyRadical rxn: [O]O(13) + CC=O(100) <=> OO(20) + C=C[O](121) origin: H_Abstraction rxn: [O]O(13) + CC=O(100) <=> OO(20) + C[C]=O(122) origin: H_Abstraction rxn: [O]O(13) + CC=O(100) <=> C[CH]OOO(125) origin: R_Addition_MultipleBond rxn: [O]O(13) + CC=O(100) <=> CC([O])OO(126) origin: R_Addition_MultipleBond rxn: [CH2]CC(5) + CC[CH]CC(7) <=> C=CC(26) + pentane(2) origin: Disproportionation rxn: C[CH]COO(51) + pentane(2) <=> CCCOO(60) + CC[CH]CC(7) origin: H_Abstraction rxn: CCCOO(60) + CC[CH]CC(7) <=> CC[CH]OO(54) + pentane(2) origin: H_Abstraction rxn: [CH2]CCOO(52) + pentane(2) <=> CCCOO(60) + CC[CH]CC(7) origin: H_Abstraction rxn: CC=O(100) + CC[CH]CC(7) <=> C=C[O](121) + pentane(2) origin: H_Abstraction rxn: CC=O(100) + CC[CH]CC(7) <=> C[C]=O(122) + pentane(2) origin: H_Abstraction rxn: [CH2]CC(5) + [CH2]CC(5) <=> C=CC(26) + CCC(37) origin: Disproportionation rxn: [CH2]CC(5) + CCC(CC)O[O](19) <=> C=CC(26) + CCC(CC)OO(23) origin: Disproportionation rxn: [CH2]CC(5) + CCCC(C)O[O](33) <=> C=CC(26) + CCCC(C)OO(59) origin: Disproportionation rxn: [CH2]CC(5) + CCCO[O](34) <=> C=CC(26) + CCCOO(60) origin: Disproportionation rxn: [CH2]CC(5) + C=CCCC(25) <=> CCC(37) + C=CC[CH]C(76) origin: H_Abstraction rxn: [CH2]CC(5) + C=CCCC(25) <=> CCC(37) + [CH2]C=CCC(78) origin: H_Abstraction rxn: CCC(37) + [CH2]CCC=C(79) <=> [CH2]CC(5) + C=CCCC(25) origin: H_Abstraction rxn: CCC(37) + C=[C]CCC(80) <=> [CH2]CC(5) + C=CCCC(25) origin: H_Abstraction rxn: CCC(37) + [CH]=CCCC(81) <=> [CH2]CC(5) + C=CCCC(25) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCCO[O](70) <=> C=CC(26) + CCCCCOO(90) origin: Disproportionation rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(37) + CC[CH]CCOO(86) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(37) + CCC[CH]COO(85) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(37) + C[CH]CCCOO(87) origin: H_Abstraction rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(37) + CCCC[CH]OO(96) origin: H_Abstraction rxn: CCC(37) + [CH2]CCCCOO(88) <=> [CH2]CC(5) + CCCCCOO(90) origin: H_Abstraction rxn: [CH2]CC(5) + CCCOO(60) <=> C[CH]COO(51) + CCC(37) origin: H_Abstraction rxn: [CH2]CC(5) + CCCOO(60) <=> CC[CH]OO(54) + CCC(37) origin: H_Abstraction rxn: [CH2]CCOO(52) + CCC(37) <=> [CH2]CC(5) + CCCOO(60) origin: H_Abstraction rxn: CC=O(100) + [CH2]CC(5) <=> C=C[O](121) + CCC(37) origin: H_Abstraction rxn: CC=O(100) + [CH2]CC(5) <=> C[C]=O(122) + CCC(37) origin: H_Abstraction rxn: CCCO[O](34) + CCC(CC)O[O](19) <=> oxygen(1) + CCC[O](97) + CCC([O])CC(39) origin: Peroxyl_Disproportionation rxn: CCCO[O](34) + CCC(CC)O[O](19) <=> oxygen(1) + CCCO(128) + CCC(=O)CC(30) origin: Peroxyl_Termination rxn: CCCO[O](34) + CCC(CC)O[O](19) <=> oxygen(1) + CCC=O(50) + CCC(O)CC(42) origin: Peroxyl_Termination rxn: C[CH]COO(51) + CCC(CC)OO(23) <=> CCCOO(60) + CCC(CC)O[O](19) origin: H_Abstraction rxn: CC[CH]OO(54) + CCC(CC)OO(23) <=> CCCOO(60) + CCC(CC)O[O](19) origin: H_Abstraction rxn: [CH2]CCOO(52) + CCC(CC)OO(23) <=> CCCOO(60) + CCC(CC)O[O](19) origin: H_Abstraction rxn: C=C[O](121) + CCC(CC)OO(23) <=> CC=O(100) + CCC(CC)O[O](19) origin: H_Abstraction rxn: C[C]=O(122) + CCC(CC)OO(23) <=> CC=O(100) + CCC(CC)O[O](19) origin: H_Abstraction rxn: CCCO[O](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCC[O](97) + CCCC(C)[O](62) origin: Peroxyl_Disproportionation rxn: CCCO[O](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCCO(128) + CCCC(C)=O(45) origin: Peroxyl_Termination rxn: CCCO[O](34) + CCCC(C)O[O](33) <=> oxygen(1) + CCC=O(50) + CCCC(C)O(108) origin: Peroxyl_Termination rxn: C[CH]COO(51) + CCCC(C)OO(59) <=> CCCOO(60) + CCCC(C)O[O](33) origin: H_Abstraction rxn: CC[CH]OO(54) + CCCC(C)OO(59) <=> CCCOO(60) + CCCC(C)O[O](33) origin: H_Abstraction rxn: [CH2]CCOO(52) + CCCC(C)OO(59) <=> CCCOO(60) + CCCC(C)O[O](33) origin: H_Abstraction rxn: C=C[O](121) + CCCC(C)OO(59) <=> CC=O(100) + CCCC(C)O[O](33) origin: H_Abstraction rxn: C[C]=O(122) + CCCC(C)OO(59) <=> CC=O(100) + CCCC(C)O[O](33) origin: H_Abstraction rxn: CCCO[O](34) + CCCO[O](34) <=> oxygen(1) + CCC[O](97) + CCC[O](97) origin: Peroxyl_Disproportionation rxn: CCCO[O](34) + CCCO[O](34) <=> oxygen(1) + CCC=O(50) + CCCO(128) origin: Peroxyl_Termination rxn: CCCOO(60) + C=CC[CH]C(76) <=> CCCO[O](34) + C=CCCC(25) origin: H_Abstraction rxn: CCCO[O](34) + C=CCCC(25) <=> CCCOO(60) + [CH2]C=CCC(78) origin: H_Abstraction rxn: CCCOO(60) + [CH2]CCC=C(79) <=> CCCO[O](34) + C=CCCC(25) origin: H_Abstraction rxn: CCCOO(60) + C=[C]CCC(80) <=> CCCO[O](34) + C=CCCC(25) origin: H_Abstraction rxn: CCCOO(60) + [CH]=CCCC(81) <=> CCCO[O](34) + C=CCCC(25) origin: H_Abstraction rxn: CCCO[O](34) + CCCCCO[O](70) <=> oxygen(1) + CCC[O](97) + CCCCC[O](94) origin: Peroxyl_Disproportionation rxn: CCCO[O](34) + CCCCCO[O](70) <=> oxygen(1) + CCC=O(50) + CCCCCO(111) origin: Peroxyl_Termination rxn: CCCO[O](34) + CCCCCO[O](70) <=> oxygen(1) + CCCO(128) + CCCCC=O(84) origin: Peroxyl_Termination rxn: CCCOO(60) + CC[CH]CCOO(86) <=> CCCO[O](34) + CCCCCOO(90) origin: H_Abstraction rxn: CCCOO(60) + CCC[CH]COO(85) <=> CCCO[O](34) + CCCCCOO(90) origin: H_Abstraction rxn: CCCOO(60) + C[CH]CCCOO(87) <=> CCCO[O](34) + CCCCCOO(90) origin: H_Abstraction rxn: CCCOO(60) + CCCC[CH]OO(96) <=> CCCO[O](34) + CCCCCOO(90) origin: H_Abstraction rxn: CCCOO(60) + [CH2]CCCCOO(88) <=> CCCO[O](34) + CCCCCOO(90) origin: H_Abstraction rxn: C[CH]COO(51) + CCCOO(60) <=> CCCO[O](34) + CCCOO(60) origin: H_Abstraction rxn: CC[CH]OO(54) + CCCOO(60) <=> CCCO[O](34) + CCCOO(60) origin: H_Abstraction rxn: [CH2]CCOO(52) + CCCOO(60) <=> CCCO[O](34) + CCCOO(60) origin: H_Abstraction rxn: C=C[O](121) + CCCOO(60) <=> CC=O(100) + CCCO[O](34) origin: H_Abstraction rxn: C[C]=O(122) + CCCOO(60) <=> CC=O(100) + CCCO[O](34) origin: H_Abstraction rxn: CC=O(100) + CCCO[O](34) <=> C[CH]OOOCCC(129) origin: R_Addition_MultipleBond rxn: CC=O(100) + CCCO[O](34) <=> CCCOOC(C)[O](130) origin: R_Addition_MultipleBond rxn: C[CH]O(123) + CCC(CC)O[O](19) <=> CC=O(100) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[O](92) + CCC(CC)O[O](19) <=> CC=O(100) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]O(123) + CC[C](CC)OO(55) <=> CC=O(100) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[O](92) + CC[C](CC)OO(55) <=> CC=O(100) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]O(123) + C[CH]C(CC)OO(31) <=> CC=O(100) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[O](92) + C[CH]C(CC)OO(31) <=> CC=O(100) + CCC(CC)OO(23) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CC(CC)OO(32) <=> CC=O(100) + CCC(CC)OO(23) origin: Disproportionation rxn: CC[O](92) + [CH2]CC(CC)OO(32) <=> CC=O(100) + CCC(CC)OO(23) origin: Disproportionation rxn: CCCOO(60) + [CH2]CCCC(12) <=> C[CH]COO(51) + pentane(2) origin: H_Abstraction rxn: CCCOO(60) + [CH2]CCCC(12) <=> CC[CH]OO(54) + pentane(2) origin: H_Abstraction rxn: [CH2]CCOO(52) + pentane(2) <=> CCCOO(60) + [CH2]CCCC(12) origin: H_Abstraction rxn: CC=O(100) + [CH2]CCCC(12) <=> C=C[O](121) + pentane(2) origin: H_Abstraction rxn: CC=O(100) + [CH2]CCCC(12) <=> C[C]=O(122) + pentane(2) origin: H_Abstraction rxn: C[CH]O(123) + CCCC(C)O[O](33) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[O](92) + CCCC(C)O[O](33) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]O(123) + CCC[C](C)OO(65) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[O](92) + CCC[C](C)OO(65) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]O(123) + CC[CH]C(C)OO(46) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[O](92) + CC[CH]C(C)OO(46) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]O(123) + C[CH]CC(C)OO(48) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[O](92) + C[CH]CC(C)OO(48) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]O(123) + [CH2]C(CCC)OO(47) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[O](92) + [CH2]C(CCC)OO(47) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CCC(C)OO(49) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: CC[O](92) + [CH2]CCC(C)OO(49) <=> CC=O(100) + CCCC(C)OO(59) origin: Disproportionation rxn: C[CH]O(123) + C=CC[CH]C(76) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: CC[O](92) + C=CC[CH]C(76) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C[CH]O(123) + [CH2]C=CCC(78) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: CC[O](92) + [CH2]C=CCC(78) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CCC=C(79) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: CC[O](92) + [CH2]CCC=C(79) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C[CH]O(123) + C=[C]CCC(80) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: CC[O](92) + C=[C]CCC(80) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C[CH]O(123) + [CH]=CCCC(81) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: CC[O](92) + [CH]=CCCC(81) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C=C[O](121) + [CH2]CCCC(12) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C[C]=O(122) + [CH2]CCCC(12) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C=C[O](121) + C[CH]CCC(11) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C[C]=O(122) + C[CH]CCC(11) <=> CC=O(100) + C=CCCC(25) origin: Disproportionation rxn: C[CH]COO(51) + CCCCCOO(90) <=> CCCOO(60) + CCCCCO[O](70) origin: H_Abstraction rxn: CC[CH]OO(54) + CCCCCOO(90) <=> CCCOO(60) + CCCCCO[O](70) origin: H_Abstraction rxn: [CH2]CCOO(52) + CCCCCOO(90) <=> CCCOO(60) + CCCCCO[O](70) origin: H_Abstraction rxn: C=C[O](121) + CCCCCOO(90) <=> CC=O(100) + CCCCCO[O](70) origin: H_Abstraction rxn: C[C]=O(122) + CCCCCOO(90) <=> CC=O(100) + CCCCCO[O](70) origin: H_Abstraction rxn: C[CH]O(123) + CCCCCO[O](70) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: CC[O](92) + CCCCCO[O](70) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: C[CH]O(123) + CC[CH]CCOO(86) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: CC[O](92) + CC[CH]CCOO(86) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: C[CH]O(123) + CCC[CH]COO(85) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: CC[O](92) + CCC[CH]COO(85) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: C[CH]O(123) + C[CH]CCCOO(87) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: CC[O](92) + C[CH]CCCOO(87) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: C[CH]O(123) + CCCC[CH]OO(96) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: CC[O](92) + CCCC[CH]OO(96) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CCCCOO(88) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: CC[O](92) + [CH2]CCCCOO(88) <=> CC=O(100) + CCCCCOO(90) origin: Disproportionation rxn: CCCOO(60) + CCCOO(60) <=> O(40) + CCC[O](97) + CCCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(20) + CCCOO(60) <=> [O]O(13) + O(40) + CCC[O](97) origin: Bimolec_Hydroperoxide_Decomposition rxn: C[CH]O(123) + CCCO[O](34) <=> CC=O(100) + CCCOO(60) origin: Disproportionation rxn: CC[O](92) + CCCO[O](34) <=> CC=O(100) + CCCOO(60) origin: Disproportionation rxn: C[CH]O(123) + C[CH]COO(51) <=> CC=O(100) + CCCOO(60) origin: Disproportionation rxn: CC[O](92) + C[CH]COO(51) <=> CC=O(100) + CCCOO(60) origin: Disproportionation rxn: C[CH]O(123) + CC[CH]OO(54) <=> CC=O(100) + CCCOO(60) origin: Disproportionation rxn: CC[O](92) + CC[CH]OO(54) <=> CC=O(100) + CCCOO(60) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CCOO(52) <=> CC=O(100) + CCCOO(60) origin: Disproportionation rxn: CC[O](92) + [CH2]CCOO(52) <=> CC=O(100) + CCCOO(60) origin: Disproportionation rxn: [OH](21) + C[CH]O(123) <=> O(40) + CC=O(100) origin: Disproportionation rxn: [OH](21) + CC[O](92) <=> O(40) + CC=O(100) origin: Disproportionation rxn: [O]O(13) + C[CH]O(123) <=> OO(20) + CC=O(100) origin: Disproportionation rxn: [O]O(13) + CC[O](92) <=> OO(20) + CC=O(100) origin: Disproportionation rxn: CC=O(100) + CC=O(100) <=> CC1OOC1C(131) origin: 2+2_cycloaddition rxn: C=C[O](121) + C[CH]O(123) <=> CC=O(100) + CC=O(100) origin: Disproportionation rxn: C=C[O](121) + CC[O](92) <=> CC=O(100) + CC=O(100) origin: Disproportionation rxn: C[C]=O(122) + C[CH]O(123) <=> CC=O(100) + CC=O(100) origin: Disproportionation rxn: C[C]=O(122) + CC[O](92) <=> CC=O(100) + CC=O(100) origin: Disproportionation rxn: C=COOCC(132) <=> CC=O(100) + CC=O(100) origin: Retroene rxn: C=COC(C)O(133) <=> CC=O(100) + CC=O(100) origin: Retroene rxn: CCO[O](36) + CCC(CC)OO[O](43) <=> oxygen(1) + CC=O(100) + CCC(CC)OO(23) origin: Peroxyl_Termination rxn: CCO[O](36) + CCCC(C)OO[O](107) <=> oxygen(1) + CC=O(100) + CCCC(C)OO(59) origin: Peroxyl_Termination rxn: CCO[O](36) + CCCCCOO[O](113) <=> oxygen(1) + CC=O(100) + CCCCCOO(90) origin: Peroxyl_Termination rxn: CCO[O](36) + CCCOO[O](134) <=> oxygen(1) + CC=O(100) + CCCOO(60) origin: Peroxyl_Termination rxn: [O]OO(24) + CCO[O](36) <=> oxygen(1) + OO(20) + CC=O(100) origin: Peroxyl_Termination rxn: CCCOO(60) + CCC(CC)OOO(115) <=> O(40) + CCCO[O](34) + CCC(CC)O[O](19) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOOO(135) + CCC(CC)OO(23) <=> O(40) + CCCO[O](34) + CCC(CC)O[O](19) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(60) + CCCC(C)OOO(110) <=> O(40) + CCCO[O](34) + CCCC(C)O[O](33) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOOO(135) + CCCC(C)OO(59) <=> O(40) + CCCO[O](34) + CCCC(C)O[O](33) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(60) + CCCOOO(135) <=> O(40) + CCCO[O](34) + CCCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOOO(135) + CCCCCOO(90) <=> O(40) + CCCO[O](34) + CCCCCO[O](70) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(60) + CCCCCOOO(116) <=> O(40) + CCCO[O](34) + CCCCCO[O](70) origin: Bimolec_Hydroperoxide_Decomposition rxn: [CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(127) origin: 1,2_Insertion_carbene rxn: [CH2](3) + C[CH]OCC(136) <=> C[CH]OCCC(127) origin: 1,2_Insertion_carbene rxn: [H](8) + C=COCCC(137) <=> C[CH]OCCC(127) origin: R_Addition_MultipleBond rxn: [CH2]COCCC(138) <=> C[CH]OCCC(127) origin: intra_H_migration rxn: CC[CH]OCC(139) <=> C[CH]OCCC(127) origin: intra_H_migration rxn: C[CH]COCC(140) <=> C[CH]OCCC(127) origin: intra_H_migration rxn: [CH2]CCOCC(141) <=> C[CH]OCCC(127) origin: intra_H_migration rxn: [CH2](3) + CC(38) <=> CCC(37) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CC(38) <=> CCC(37) origin: 1,2_Insertion_carbene rxn: [CH3](10) + C[CH2](6) <=> CCC(37) origin: R_Recombination rxn: [H](8) + C[CH]C(28) <=> CCC(37) origin: R_Recombination rxn: [H](8) + [CH2]CC(5) <=> CCC(37) origin: R_Recombination rxn: oxygen(1) + CCC(37) <=> [O]O(13) + C[CH]C(28) origin: H_Abstraction rxn: CC[CH]CC(7) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2) origin: H_Abstraction rxn: C[CH]CCC(11) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2) origin: H_Abstraction rxn: [CH2]CCCC(12) + CCCOCC(149) <=> C[CH]OCCC(127) + pentane(2) origin: H_Abstraction rxn: C[CH]C(28) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction rxn: [O]O(13) + CCC(37) <=> OO(20) + C[CH]C(28) origin: H_Abstraction rxn: C[CH]C(28) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH2]CC(5) + CCC(37) <=> C[CH]C(28) + CCC(37) origin: H_Abstraction rxn: C[CH]C(28) + CCC(CC)OO(23) <=> CCC(37) + CCC(CC)O[O](19) origin: H_Abstraction rxn: C[CH]C(28) + CCCC(C)OO(59) <=> CCC(37) + CCCC(C)O[O](33) origin: H_Abstraction rxn: C[CH]C(28) + CCCOO(60) <=> CCCO[O](34) + CCC(37) origin: H_Abstraction rxn: CCC(37) + [CH2]CCCC(12) <=> C[CH]C(28) + pentane(2) origin: H_Abstraction rxn: C[CH]C(28) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation rxn: C[CH]C(28) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation rxn: C[CH]C(28) + CCCCCOO(90) <=> CCC(37) + CCCCCO[O](70) origin: H_Abstraction rxn: [OH](21) + CC=O(100) <=> O(40) + C=C[O](121) origin: H_Abstraction rxn: [OH](21) + CC=O(100) <=> O(40) + C[C]=O(122) origin: H_Abstraction rxn: [OH](21) + CC=O(100) <=> C[CH]OO(63) origin: R_Addition_MultipleBond rxn: [OH](21) + CC=O(100) <=> CC([O])O(150) origin: R_Addition_MultipleBond rxn: [OH](21) + CCC(37) <=> O(40) + C[CH]C(28) origin: H_Abstraction rxn: C[CH]O(123) + CCO[O](36) <=> CC=O(100) + CCOO(72) origin: Disproportionation rxn: CC[O](92) + CCO[O](36) <=> CC=O(100) + CCOO(72) origin: Disproportionation rxn: C[CH]O(123) + C[CH]OO(63) <=> CC=O(100) + CCOO(72) origin: Disproportionation rxn: CC[O](92) + C[CH]OO(63) <=> CC=O(100) + CCOO(72) origin: Disproportionation rxn: C[CH]O(123) + [CH2]COO(69) <=> CC=O(100) + CCOO(72) origin: Disproportionation rxn: CC[O](92) + [CH2]COO(69) <=> CC=O(100) + CCOO(72) origin: Disproportionation rxn: C[CH]COO(51) + CCCC(C)OO(59) <=> CCCOO(60) + C[CH]CC(C)OO(48) origin: H_Abstraction rxn: CC[CH]OO(54) + CCCC(C)OO(59) <=> CCCOO(60) + C[CH]CC(C)OO(48) origin: H_Abstraction rxn: [CH2]CCOO(52) + CCCC(C)OO(59) <=> CCCOO(60) + C[CH]CC(C)OO(48) origin: H_Abstraction rxn: CC=O(100) + CCCC(C)[O](62) <=> C=C[O](121) + CCCC(C)O(108) origin: H_Abstraction rxn: CC=O(100) + CCCC(C)[O](62) <=> C[C]=O(122) + CCCC(C)O(108) origin: H_Abstraction rxn: C[CH]C(28) + CCCC(C)O(108) <=> CCC(37) + CCCC(C)[O](62) origin: H_Abstraction rxn: CCC(37) + CCCC(C)[O](62) <=> [CH2]CC(5) + CCCC(C)O(108) origin: H_Abstraction rxn: CC=O(100) + C[CH]CC(C)OO(48) <=> C=C[O](121) + CCCC(C)OO(59) origin: H_Abstraction rxn: CC=O(100) + C[CH]CC(C)OO(48) <=> C[C]=O(122) + CCCC(C)OO(59) origin: H_Abstraction rxn: C[CH]O(123) + C[CH]C(28) <=> CC=O(100) + CCC(37) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CC(5) <=> CC=O(100) + CCC(37) origin: Disproportionation rxn: CC[O](92) + C[CH]C(28) <=> CC=O(100) + CCC(37) origin: Disproportionation rxn: CC[O](92) + [CH2]CC(5) <=> CC=O(100) + CCC(37) origin: Disproportionation rxn: C[CH]C(28) + CCCC(C)OO(59) <=> CCC(37) + C[CH]CC(C)OO(48) origin: H_Abstraction rxn: C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(165) + pentane(2) origin: Disproportionation rxn: C[CH]CCC(11) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(166) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(145) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(165) + pentane(2) origin: Disproportionation rxn: CC[CH]CC(7) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(166) + pentane(2) origin: Disproportionation rxn: CCCO[O](34) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC[O](97) + CC([O])CC(C)OO(172) origin: Peroxyl_Disproportionation rxn: CCCO[O](34) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCC=O(50) + CC(O)CC(C)OO(173) origin: Peroxyl_Termination rxn: CCCO[O](34) + CC(CC(C)OO)O[O](148) <=> oxygen(1) + CCCO(128) + CC(=O)CC(C)OO(162) origin: Peroxyl_Termination rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> CC=CC(C)OO(145) + pentane(2) origin: Disproportionation rxn: [CH2]CCCC(12) + C[CH]CC(C)OO(48) <=> C=CCC(C)OO(146) + pentane(2) origin: Disproportionation rxn: CCCCCO[O](70) + CC[CH]C(C)OO(46) <=> CCC=C(C)OO(155) + CCCCCOO(90) origin: Disproportionation rxn: CCCCCO[O](70) + CC[CH]C(C)OO(46) <=> CC=CC(C)OO(145) + CCCCCOO(90) origin: Disproportionation rxn: CCCCCO[O](70) + C[CH]C(CC)OO(31) <=> CC=C(CC)OO(165) + CCCCCOO(90) origin: Disproportionation rxn: CCCCCO[O](70) + C[CH]C(CC)OO(31) <=> C=CC(CC)OO(166) + CCCCCOO(90) origin: Disproportionation rxn: C[CH]COO(51) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: CCCOO(60) + CC[CH]C(C)OO(46) <=> CC[CH]OO(54) + CCCC(C)OO(59) origin: H_Abstraction rxn: [CH2]CCOO(52) + CCCC(C)OO(59) <=> CCCOO(60) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: C[CH]COO(51) + CC(CC(C)OO)OO(171) <=> CCCOO(60) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: CC[CH]OO(54) + CC(CC(C)OO)OO(171) <=> CCCOO(60) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: [CH2]CCOO(52) + CC(CC(C)OO)OO(171) <=> CCCOO(60) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: C[CH]COO(51) + CCC(CC)OO(23) <=> CCCOO(60) + C[CH]C(CC)OO(31) origin: H_Abstraction rxn: CCCOO(60) + C[CH]C(CC)OO(31) <=> CC[CH]OO(54) + CCC(CC)OO(23) origin: H_Abstraction rxn: [CH2]CCOO(52) + CCC(CC)OO(23) <=> CCCOO(60) + C[CH]C(CC)OO(31) origin: H_Abstraction rxn: CC=O(100) + CC[CH]C(C)OO(46) <=> C=C[O](121) + CCCC(C)OO(59) origin: H_Abstraction rxn: CC=O(100) + CC[CH]C(C)OO(46) <=> C[C]=O(122) + CCCC(C)OO(59) origin: H_Abstraction rxn: C=C[O](121) + CC(CC(C)OO)OO(171) <=> CC=O(100) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: C[C]=O(122) + CC(CC(C)OO)OO(171) <=> CC=O(100) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: CC=O(100) + C[CH]C(CC)OO(31) <=> C=C[O](121) + CCC(CC)OO(23) origin: H_Abstraction rxn: CC=O(100) + C[CH]C(CC)OO(31) <=> C[C]=O(122) + CCC(CC)OO(23) origin: H_Abstraction rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)O[O](148) <=> CC=CC(C)OO(145) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]CC(C)OO(48) + CC(CC(C)OO)O[O](148) <=> C=CCC(C)OO(146) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CCC(37) + CC[CH]C(C)OO(46) <=> C[CH]C(28) + CCCC(C)OO(59) origin: H_Abstraction rxn: C[CH]C(28) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)O[O](148) origin: H_Abstraction rxn: CCC(37) + C[CH]C(CC)OO(31) <=> C[CH]C(28) + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCC(C)OO[O](107) + CCCCCOO[O](113) <=> oxygen(1) + CCCC(C)O[O](33) + CCCCCO[O](70) origin: Peroxyl_Disproportionation rxn: CCC(CC)OOO(115) + CC(CC(C)OO)OO(171) <=> O(40) + CCC(CC)O[O](19) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OOO(110) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)O[O](33) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCCCOOO(116) + CC(CC(C)OO)OO(171) <=> O(40) + CCCCCO[O](70) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + [CH2]CC(5) <=> OO(20) + C=CC(26) origin: Disproportionation rxn: [O]O(13) + CCCO[O](34) <=> oxygen(1) + [OH](21) + CCC[O](97) origin: Peroxyl_Disproportionation rxn: [O]O(13) + CCCO[O](34) <=> CCCOOOO(199) origin: R_Recombination rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + C[C](CC(C)OO)OO(176) origin: H_Abstraction rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC([CH]C(C)OO)OO(163) origin: H_Abstraction rxn: CCC(37) + [CH2]C(CC(C)OO)OO(164) <=> [CH2]CC(5) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(37) + C[CH]C=CC(181) origin: H_Abstraction rxn: CCC(37) + [CH2]CC=CC(182) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction rxn: [CH2]CC(5) + CC=CCC(16) <=> CCC(37) + [CH2]C=CCC(78) origin: H_Abstraction rxn: CCC(37) + CC=[C]CC(184) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction rxn: CCC(37) + C[C]=CCC(185) <=> [CH2]CC(5) + CC=CCC(16) origin: H_Abstraction rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CC[C]1OC1C(192) origin: H_Abstraction rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + CCC1O[C]1C(194) origin: H_Abstraction rxn: [CH2]CC(5) + CCC1OC1C(154) <=> CCC(37) + C[CH]C1OC1C(196) origin: H_Abstraction rxn: CCC(37) + [CH2]C1OC1CC(197) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction rxn: CCC(37) + [CH2]CC1OC1C(198) <=> [CH2]CC(5) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(60) + C[C](CC(C)OO)OO(176) <=> CCCO[O](34) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CCCOO(60) + CC([CH]C(C)OO)OO(163) <=> CCCO[O](34) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CCCOO(60) + [CH2]C(CC(C)OO)OO(164) <=> CCCO[O](34) + CC(CC(C)OO)OO(171) origin: H_Abstraction rxn: CCCO[O](34) + CC=CCC(16) <=> CCCOO(60) + C[CH]C=CC(181) origin: H_Abstraction rxn: CCCOO(60) + [CH2]CC=CC(182) <=> CCCO[O](34) + CC=CCC(16) origin: H_Abstraction rxn: CCCOO(60) + [CH2]C=CCC(78) <=> CCCO[O](34) + CC=CCC(16) origin: H_Abstraction rxn: CCCOO(60) + CC=[C]CC(184) <=> CCCO[O](34) + CC=CCC(16) origin: H_Abstraction rxn: CCCOO(60) + C[C]=CCC(185) <=> CCCO[O](34) + CC=CCC(16) origin: H_Abstraction rxn: CCCOO(60) + CC[C]1OC1C(192) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(60) + CCC1O[C]1C(194) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(60) + C[CH]C1OC1C(196) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(60) + [CH2]C1OC1CC(197) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction rxn: CCCOO(60) + [CH2]CC1OC1C(198) <=> CCCO[O](34) + CCC1OC1C(154) origin: H_Abstraction rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + C[C](CC(C)OO)OO(176) origin: H_Abstraction rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + CC([CH]C(C)OO)OO(163) origin: H_Abstraction rxn: [OH](21) + CC(CC(C)OO)OO(171) <=> O(40) + [CH2]C(CC(C)OO)OO(164) origin: H_Abstraction rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[CH]C=CC(181) origin: H_Abstraction rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]CC=CC(182) origin: H_Abstraction rxn: [OH](21) + CC=CCC(16) <=> O(40) + [CH2]C=CCC(78) origin: H_Abstraction rxn: [OH](21) + CC=CCC(16) <=> O(40) + CC=[C]CC(184) origin: H_Abstraction rxn: [OH](21) + CC=CCC(16) <=> O(40) + C[C]=CCC(185) origin: H_Abstraction rxn: [OH](21) + CC=CCC(16) <=> C[CH]C(O)CC(202) origin: R_Addition_MultipleBond rxn: [OH](21) + CC=CCC(16) <=> CC[CH]C(C)O(103) origin: R_Addition_MultipleBond rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CC[C]1OC1C(192) origin: H_Abstraction rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + CCC1O[C]1C(194) origin: H_Abstraction rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + C[CH]C1OC1C(196) origin: H_Abstraction rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]C1OC1CC(197) origin: H_Abstraction rxn: [OH](21) + CCC1OC1C(154) <=> O(40) + [CH2]CC1OC1C(198) origin: H_Abstraction rxn: CCCOO(60) + CC(CC(C)OO)OO(171) <=> O(40) + CCCO[O](34) + CC([O])CC(C)OO(172) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(60) + CC(CC(C)OO)OO(171) <=> O(40) + CCC[O](97) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> CC(CC(C)OO)O[O](148) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> C[C](CC(C)OO)OO(176) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> CC([CH]C(C)OO)OO(163) + CCCC(C)O(108) origin: H_Abstraction rxn: CCCC(C)[O](62) + CC(CC(C)OO)OO(171) <=> [CH2]C(CC(C)OO)OO(164) + CCCC(C)O(108) origin: H_Abstraction rxn: CC=CCC(16) + CCCC(C)[O](62) <=> C[CH]C=CC(181) + CCCC(C)O(108) origin: H_Abstraction rxn: CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]CC=CC(182) + CCCC(C)O(108) origin: H_Abstraction rxn: CC=CCC(16) + CCCC(C)[O](62) <=> [CH2]C=CCC(78) + CCCC(C)O(108) origin: H_Abstraction rxn: CC=[C]CC(184) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62) origin: H_Abstraction rxn: C[C]=CCC(185) + CCCC(C)O(108) <=> CC=CCC(16) + CCCC(C)[O](62) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> CC[C]1OC1C(192) + CCCC(C)O(108) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> CCC1O[C]1C(194) + CCCC(C)O(108) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> C[CH]C1OC1C(196) + CCCC(C)O(108) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]C1OC1CC(197) + CCCC(C)O(108) origin: H_Abstraction rxn: CCC1OC1C(154) + CCCC(C)[O](62) <=> [CH2]CC1OC1C(198) + CCCC(C)O(108) origin: H_Abstraction rxn: C[CH]O(123) + CC(CC(C)OO)O[O](148) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]O(123) + C[C](CC(C)OO)OO(176) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]O(123) + CC([CH]C(C)OO)OO(163) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C[CH]O(123) + [CH2]C(CC(C)OO)OO(164) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[O](92) + CC(CC(C)OO)O[O](148) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[O](92) + C[C](CC(C)OO)OO(176) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[O](92) + CC([CH]C(C)OO)OO(163) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: CC[O](92) + [CH2]C(CC(C)OO)OO(164) <=> CC=O(100) + CC(CC(C)OO)OO(171) origin: Disproportionation rxn: C=C[O](121) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C=C[O](121) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C[C]=O(122) + C[CH]CCC(11) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C[C]=O(122) + CC[CH]CC(7) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(123) + C[CH]C=CC(181) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CC=CC(182) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(123) + [CH2]C=CCC(78) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(123) + CC=[C]CC(184) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(123) + C[C]=CCC(185) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: CC[O](92) + C[CH]C=CC(181) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: CC[O](92) + [CH2]CC=CC(182) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: CC[O](92) + [CH2]C=CCC(78) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: CC[O](92) + CC=[C]CC(184) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: CC[O](92) + C[C]=CCC(185) <=> CC=O(100) + CC=CCC(16) origin: Disproportionation rxn: C[CH]O(123) + CC[C]1OC1C(192) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(123) + CCC1O[C]1C(194) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(123) + C[CH]C1OC1C(196) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(123) + [CH2]C1OC1CC(197) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]O(123) + [CH2]CC1OC1C(198) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](92) + CC[C]1OC1C(192) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](92) + CCC1O[C]1C(194) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](92) + C[CH]C1OC1C(196) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](92) + [CH2]C1OC1CC(197) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: CC[O](92) + [CH2]CC1OC1C(198) <=> CC=O(100) + CCC1OC1C(154) origin: Disproportionation rxn: C[CH]C(28) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: C[CH]C(28) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: OOO(114) + CCCOO(60) <=> [O]O(13) + O(40) + CCCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition rxn: OO(20) + CCCOOO(135) <=> [O]O(13) + O(40) + CCCO[O](34) origin: Bimolec_Hydroperoxide_Decomposition rxn: OOO(114) + CC(CC(C)OO)OO(171) <=> [O]O(13) + O(40) + CC(CC(C)OO)O[O](148) origin: Bimolec_Hydroperoxide_Decomposition The tested model has 355 reactions that the original model does not have. ❌ rxn: C[CH2](6) + CCC=O(57) <=> CCC([O])CC(33) origin: R_Addition_MultipleBond rxn: [OH](22) + CCOO(75) <=> O(34) + CCO[O](44) origin: H_Abstraction rxn: CCOO(75) + CCCCCO[O](80) <=> CCO[O](44) + CCCCCOO(106) origin: H_Abstraction rxn: OO(20) + CCO[O](44) <=> [O]O(13) + CCOO(75) origin: H_Abstraction rxn: CCO[O](44) + CC(CC(C)OO)OO(164) <=> CCOO(75) + CC(CC(C)OO)O[O](143) origin: H_Abstraction rxn: CC(46) + CCC(CC)O[O](18) <=> C[CH2](6) + CCC(CC)OO(21) origin: H_Abstraction rxn: C[CH2](6) + CCC(CC)OO(21) <=> CC(46) + CC[C](CC)OO(41) origin: H_Abstraction rxn: C[CH2](6) + CCC(CC)OO(21) <=> CC(46) + C[CH]C(CC)OO(29) origin: H_Abstraction rxn: C[CH2](6) + CCC(CC)OO(21) <=> CC(46) + [CH2]CC(CC)OO(30) origin: H_Abstraction rxn: [CH2](3) + CCC(C)[O](56) <=> CCC([O])CC(33) origin: 1,2_Insertion_carbene rxn: [CH2](3) + CCC(C)[O](56) <=> CCC([O])CC(33) origin: 1,2_Insertion_carbene rxn: [H](8) + CCC(=O)CC(28) <=> CCC([O])CC(33) origin: R_Addition_MultipleBond rxn: CCC([O])CC(33) <=> CC[C](O)CC(58) origin: intra_H_migration rxn: C[CH]C(O)CC(59) <=> CCC([O])CC(33) origin: intra_H_migration rxn: [CH2]CC(O)CC(60) <=> CCC([O])CC(33) origin: intra_H_migration rxn: CCCO[O](45) <=> CC[CH]OO(40) origin: intra_H_migration rxn: oxygen(1) + CCC([O])CC(33) <=> [O]O(13) + CCC(=O)CC(28) origin: Disproportionation rxn: oxygen(1) + CCC([O])CC(33) <=> CCC(CC)OO[O](37) origin: R_Recombination rxn: CCC([O])CC(33) + pentane(2) <=> CC[CH]CC(7) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + pentane(2) <=> C[CH]CCC(11) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + pentane(2) <=> [CH2]CCCC(12) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCC(CC)OO(21) <=> CCC(CC)O[O](18) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCC(CC)OO(21) <=> CC[C](CC)OO(41) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCC(CC)OO(21) <=> C[CH]C(CC)OO(29) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCC(CC)OO(21) <=> [CH2]CC(CC)OO(30) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCCC(C)OO(55) <=> CCCC(C)O[O](31) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCCC(C)OO(55) <=> CCC[C](C)OO(67) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCCC(C)OO(55) <=> CC[CH]C(C)OO(50) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCCC(C)OO(55) <=> C[CH]CC(C)OO(52) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCCC(C)OO(55) <=> [CH2]C(CCC)OO(51) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC([O])CC(33) + CCCC(C)OO(55) <=> [CH2]CCC(C)OO(53) + CCC(O)CC(36) origin: H_Abstraction rxn: [C-]#[O+](96) + CC(46) <=> CCC=O(57) origin: 1,2_Insertion_CO rxn: [CH2](3) + CC=O(97) <=> CCC=O(57) origin: 1,2_Insertion_carbene rxn: C=COC(98) <=> CCC=O(57) origin: 1,3_sigmatropic_rearrangement rxn: CC=CO(99) <=> CCC=O(57) origin: Ketoenol rxn: [CH3](10) + C=C[O](100) <=> CCC=O(57) origin: R_Recombination rxn: [CH]=O(101) + C[CH2](6) <=> CCC=O(57) origin: R_Recombination rxn: [H](8) + CC=C[O](102) <=> CCC=O(57) origin: R_Recombination rxn: [H](8) + [CH2]CC=O(103) <=> CCC=O(57) origin: R_Recombination rxn: [H](8) + CC[C]=O(104) <=> CCC=O(57) origin: R_Recombination rxn: [O]O(13) + CC=C[O](102) <=> oxygen(1) + CCC=O(57) origin: H_Abstraction rxn: [O]O(13) + [CH2]CC=O(103) <=> oxygen(1) + CCC=O(57) origin: H_Abstraction rxn: oxygen(1) + CCC=O(57) <=> [O]O(13) + CC[C]=O(104) origin: H_Abstraction rxn: CC[CH]O(107) + CC[CH]CC(7) <=> CCC=O(57) + pentane(2) origin: Disproportionation rxn: CCC[O](76) + CC[CH]CC(7) <=> CCC=O(57) + pentane(2) origin: Disproportionation rxn: CC[CH]O(107) + C[CH]CCC(11) <=> CCC=O(57) + pentane(2) origin: Disproportionation rxn: CCC[O](76) + C[CH]CCC(11) <=> CCC=O(57) + pentane(2) origin: Disproportionation rxn: CC[CH]O(107) + [CH2]CCCC(12) <=> CCC=O(57) + pentane(2) origin: Disproportionation rxn: CCC[O](76) + [CH2]CCCC(12) <=> CCC=O(57) + pentane(2) origin: Disproportionation rxn: [OH](22) + [O]O(13) <=> OOO(108) origin: R_Recombination rxn: [O]O(13) + CCOO(75) <=> OO(20) + C[CH]OO(65) origin: H_Abstraction rxn: [O]O(13) + CCOO(75) <=> OO(20) + [CH2]COO(71) origin: H_Abstraction rxn: oxygen(1) + CC[CH]O(107) <=> [O]O(13) + CCC=O(57) origin: Disproportionation rxn: oxygen(1) + CCC[O](76) <=> [O]O(13) + CCC=O(57) origin: Disproportionation rxn: CCC(O)O[O](109) <=> [O]O(13) + CCC=O(57) origin: HO2_Elimination_from_PeroxyRadical rxn: OO(20) + CC=C[O](102) <=> [O]O(13) + CCC=O(57) origin: H_Abstraction rxn: OO(20) + [CH2]CC=O(103) <=> [O]O(13) + CCC=O(57) origin: H_Abstraction rxn: OO(20) + CC[C]=O(104) <=> [O]O(13) + CCC=O(57) origin: H_Abstraction rxn: [O]O(13) + CCC=O(57) <=> CC[CH]OOO(110) origin: R_Addition_MultipleBond rxn: [O]O(13) + CCC=O(57) <=> CCC([O])OO(111) origin: R_Addition_MultipleBond rxn: CC[CH]O(107) + CCC(CC)O[O](18) <=> CCC=O(57) + CCC(CC)OO(21) origin: Disproportionation rxn: CCC[O](76) + CCC(CC)O[O](18) <=> CCC=O(57) + CCC(CC)OO(21) origin: Disproportionation rxn: CC[CH]O(107) + CC[C](CC)OO(41) <=> CCC=O(57) + CCC(CC)OO(21) origin: Disproportionation rxn: CCC[O](76) + CC[C](CC)OO(41) <=> CCC=O(57) + CCC(CC)OO(21) origin: Disproportionation rxn: CC[CH]O(107) + C[CH]C(CC)OO(29) <=> CCC=O(57) + CCC(CC)OO(21) origin: Disproportionation rxn: CCC[O](76) + C[CH]C(CC)OO(29) <=> CCC=O(57) + CCC(CC)OO(21) origin: Disproportionation rxn: CC[CH]O(107) + [CH2]CC(CC)OO(30) <=> CCC=O(57) + CCC(CC)OO(21) origin: Disproportionation rxn: CCC[O](76) + [CH2]CC(CC)OO(30) <=> CCC=O(57) + CCC(CC)OO(21) origin: Disproportionation rxn: [OH](22) + CCOO(75) <=> O(34) + C[CH]OO(65) origin: H_Abstraction rxn: [OH](22) + CCOO(75) <=> O(34) + [CH2]COO(71) origin: H_Abstraction rxn: [OH](22) + CCC=O(57) <=> O(34) + CC=C[O](102) origin: H_Abstraction rxn: [OH](22) + CCC=O(57) <=> O(34) + [CH2]CC=O(103) origin: H_Abstraction rxn: [OH](22) + CCC=O(57) <=> O(34) + CC[C]=O(104) origin: H_Abstraction rxn: [OH](22) + CCC=O(57) <=> CC[CH]OO(40) origin: R_Addition_MultipleBond rxn: [OH](22) + CCC=O(57) <=> CCC([O])O(114) origin: R_Addition_MultipleBond rxn: CC[CH]O(107) + CCCC(C)O[O](31) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CCC[O](76) + CCCC(C)O[O](31) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CC[CH]O(107) + CCC[C](C)OO(67) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CCC[O](76) + CCC[C](C)OO(67) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CC[CH]O(107) + CC[CH]C(C)OO(50) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CCC[O](76) + CC[CH]C(C)OO(50) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CC[CH]O(107) + C[CH]CC(C)OO(52) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CCC[O](76) + C[CH]CC(C)OO(52) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CC[CH]O(107) + [CH2]C(CCC)OO(51) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CCC[O](76) + [CH2]C(CCC)OO(51) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CC[CH]O(107) + [CH2]CCC(C)OO(53) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CCC[O](76) + [CH2]CCC(C)OO(53) <=> CCC=O(57) + CCCC(C)OO(55) origin: Disproportionation rxn: CCOO(75) + CCOO(75) <=> O(34) + CC[O](79) + CCO[O](44) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCO[O](44) + CC[CH]O(107) <=> CCOO(75) + CCC=O(57) origin: Disproportionation rxn: CCO[O](44) + CCC[O](76) <=> CCOO(75) + CCC=O(57) origin: Disproportionation rxn: C[CH]OO(65) + CC[CH]O(107) <=> CCOO(75) + CCC=O(57) origin: Disproportionation rxn: C[CH]OO(65) + CCC[O](76) <=> CCOO(75) + CCC=O(57) origin: Disproportionation rxn: [CH2]COO(71) + CC[CH]O(107) <=> CCOO(75) + CCC=O(57) origin: Disproportionation rxn: [CH2]COO(71) + CCC[O](76) <=> CCOO(75) + CCC=O(57) origin: Disproportionation rxn: CC[CH]O(107) + C=CC[CH]C(88) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CCC[O](76) + C=CC[CH]C(88) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC[CH]O(107) + [CH2]C=CCC(90) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CCC[O](76) + [CH2]C=CCC(90) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC[CH]O(107) + [CH2]CCC=C(91) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CCC[O](76) + [CH2]CCC=C(91) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC[CH]O(107) + C=[C]CCC(92) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CCC[O](76) + C=[C]CCC(92) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC[CH]O(107) + [CH]=CCCC(93) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CCC[O](76) + [CH]=CCCC(93) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC=C[O](102) + [CH2]CCCC(12) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: [CH2]CC=O(103) + [CH2]CCCC(12) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC[C]=O(104) + [CH2]CCCC(12) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC=C[O](102) + C[CH]CCC(11) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: [CH2]CC=O(103) + C[CH]CCC(11) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC[C]=O(104) + C[CH]CCC(11) <=> CCC=O(57) + C=CCCC(25) origin: Disproportionation rxn: CC=C[O](102) + CC[CH]O(107) <=> CCC=O(57) + CCC=O(57) origin: Disproportionation rxn: CC=C[O](102) + CCC[O](76) <=> CCC=O(57) + CCC=O(57) origin: Disproportionation rxn: [CH2]CC=O(103) + CC[CH]O(107) <=> CCC=O(57) + CCC=O(57) origin: Disproportionation rxn: [CH2]CC=O(103) + CCC[O](76) <=> CCC=O(57) + CCC=O(57) origin: Disproportionation rxn: CC[C]=O(104) + CC[CH]O(107) <=> CCC=O(57) + CCC=O(57) origin: Disproportionation rxn: CC[C]=O(104) + CCC[O](76) <=> CCC=O(57) + CCC=O(57) origin: Disproportionation rxn: CCCO[O](45) + CCC(CC)OO[O](37) <=> oxygen(1) + CCC=O(57) + CCC(CC)OO(21) origin: Peroxyl_Termination rxn: CCCO[O](45) + CCCC(C)OO[O](115) <=> oxygen(1) + CCC=O(57) + CCCC(C)OO(55) origin: Peroxyl_Termination rxn: CCOO[O](116) + CCCO[O](45) <=> oxygen(1) + CCOO(75) + CCC=O(57) origin: Peroxyl_Termination rxn: C[CH2](6) + C[CH]CCC(11) <=> C=C(38) + pentane(2) origin: Disproportionation rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(46) + CC=CCC(16) origin: Disproportionation rxn: C[CH2](6) + C[CH]CCC(11) <=> CC(46) + C=CCCC(25) origin: Disproportionation rxn: C[CH]OO(65) + pentane(2) <=> CCOO(75) + C[CH]CCC(11) origin: H_Abstraction rxn: [CH2]COO(71) + pentane(2) <=> CCOO(75) + C[CH]CCC(11) origin: H_Abstraction rxn: CCC=O(57) + C[CH]CCC(11) <=> CC=C[O](102) + pentane(2) origin: H_Abstraction rxn: [CH2]CC=O(103) + pentane(2) <=> CCC=O(57) + C[CH]CCC(11) origin: H_Abstraction rxn: CCC=O(57) + C[CH]CCC(11) <=> CC[C]=O(104) + pentane(2) origin: H_Abstraction rxn: C[CH2](6) + CC[CH]CC(7) <=> C=C(38) + pentane(2) origin: Disproportionation rxn: C[CH2](6) + CC[CH]CC(7) <=> CC(46) + CC=CCC(16) origin: Disproportionation rxn: CCOO(75) + CC[CH]CC(7) <=> C[CH]OO(65) + pentane(2) origin: H_Abstraction rxn: [CH2]COO(71) + pentane(2) <=> CCOO(75) + CC[CH]CC(7) origin: H_Abstraction rxn: CCC=O(57) + CC[CH]CC(7) <=> CC=C[O](102) + pentane(2) origin: H_Abstraction rxn: [CH2]CC=O(103) + pentane(2) <=> CCC=O(57) + CC[CH]CC(7) origin: H_Abstraction rxn: CCC=O(57) + CC[CH]CC(7) <=> CC[C]=O(104) + pentane(2) origin: H_Abstraction rxn: [O]O(13) + C[CH2](6) <=> OO(20) + C=C(38) origin: Disproportionation rxn: oxygen(1) + CC(46) <=> [O]O(13) + C[CH2](6) origin: H_Abstraction rxn: [O]O(13) + CCO[O](44) <=> oxygen(1) + [OH](22) + CC[O](79) origin: Peroxyl_Disproportionation rxn: [O]O(13) + CCO[O](44) <=> CCOOOO(121) origin: R_Recombination rxn: C[CH2](6) + CCC(CC)O[O](18) <=> C=C(38) + CCC(CC)OO(21) origin: Disproportionation rxn: CCO[O](44) + CCC(CC)O[O](18) <=> oxygen(1) + CC[O](79) + CCC([O])CC(33) origin: Peroxyl_Disproportionation rxn: CCO[O](44) + CCC(CC)O[O](18) <=> oxygen(1) + CCO(124) + CCC(=O)CC(28) origin: Peroxyl_Termination rxn: CCO[O](44) + CCC(CC)O[O](18) <=> oxygen(1) + CC=O(97) + CCC(O)CC(36) origin: Peroxyl_Termination rxn: C[CH]OO(65) + CCC(CC)OO(21) <=> CCOO(75) + CCC(CC)O[O](18) origin: H_Abstraction rxn: [CH2]COO(71) + CCC(CC)OO(21) <=> CCOO(75) + CCC(CC)O[O](18) origin: H_Abstraction rxn: CC=C[O](102) + CCC(CC)OO(21) <=> CCC=O(57) + CCC(CC)O[O](18) origin: H_Abstraction rxn: [CH2]CC=O(103) + CCC(CC)OO(21) <=> CCC=O(57) + CCC(CC)O[O](18) origin: H_Abstraction rxn: CC[C]=O(104) + CCC(CC)OO(21) <=> CCC=O(57) + CCC(CC)O[O](18) origin: H_Abstraction rxn: C[CH2](6) + C[CH2](6) <=> C=C(38) + CC(46) origin: Disproportionation rxn: C[CH2](6) + C[CH2](6) <=> CCCC(4) origin: R_Recombination rxn: C[CH2](6) + CCCC(C)O[O](31) <=> C=C(38) + CCCC(C)OO(55) origin: Disproportionation rxn: C[CH2](6) + CCO[O](44) <=> C=C(38) + CCOO(75) origin: Disproportionation rxn: C[CH2](6) + CCO[O](44) <=> CCOOCC(126) origin: R_Recombination rxn: C[CH2](6) + [CH2]CCCC(12) <=> CC(46) + C=CCCC(25) origin: Disproportionation rxn: C[CH2](6) + [CH2]CCCC(12) <=> C=C(38) + pentane(2) origin: Disproportionation rxn: C[CH2](6) + CCOO(75) <=> CCO[O](44) + CC(46) origin: H_Abstraction rxn: C[CH2](6) + CCOO(75) <=> C[CH]OO(65) + CC(46) origin: H_Abstraction rxn: [CH2]COO(71) + CC(46) <=> C[CH2](6) + CCOO(75) origin: H_Abstraction rxn: C[CH2](6) + CCCCCO[O](80) <=> C=C(38) + CCCCCOO(106) origin: Disproportionation rxn: C[CH2](6) + C=CCCC(25) <=> CC(46) + C=CC[CH]C(88) origin: H_Abstraction rxn: CC(46) + [CH2]C=CCC(90) <=> C[CH2](6) + C=CCCC(25) origin: H_Abstraction rxn: CC(46) + [CH2]CCC=C(91) <=> C[CH2](6) + C=CCCC(25) origin: H_Abstraction rxn: C[CH2](6) + C=CCCC(25) <=> CC(46) + C=[C]CCC(92) origin: H_Abstraction rxn: C[CH2](6) + C=CCCC(25) <=> CC(46) + [CH]=CCCC(93) origin: H_Abstraction rxn: C[CH2](6) + CCC=O(57) <=> CC(46) + CC=C[O](102) origin: H_Abstraction rxn: CC(46) + [CH2]CC=O(103) <=> C[CH2](6) + CCC=O(57) origin: H_Abstraction rxn: CC(46) + CC[C]=O(104) <=> C[CH2](6) + CCC=O(57) origin: H_Abstraction rxn: C[CH2](6) + CCC=O(57) <=> CC[CH]OCC(127) origin: R_Addition_MultipleBond rxn: CC(46) + CCCCCO[O](80) <=> C[CH2](6) + CCCCCOO(106) origin: H_Abstraction rxn: C[CH2](6) + CCCCCOO(106) <=> CC(46) + CC[CH]CCOO(83) origin: H_Abstraction rxn: C[CH2](6) + CCCCCOO(106) <=> CC(46) + CCC[CH]COO(82) origin: H_Abstraction rxn: C[CH2](6) + CCCCCOO(106) <=> CC(46) + C[CH]CCCOO(84) origin: H_Abstraction rxn: C[CH2](6) + CCCCCOO(106) <=> CC(46) + CCCC[CH]OO(119) origin: H_Abstraction rxn: CC(46) + [CH2]CCCCOO(85) <=> C[CH2](6) + CCCCCOO(106) origin: H_Abstraction rxn: [OH](22) + CC(46) <=> O(34) + C[CH2](6) origin: H_Abstraction rxn: CCO[O](44) + CCCC(C)O[O](31) <=> oxygen(1) + CC[O](79) + CCCC(C)[O](64) origin: Peroxyl_Disproportionation rxn: CCO[O](44) + CCCC(C)O[O](31) <=> oxygen(1) + CCO(124) + CCCC(C)=O(49) origin: Peroxyl_Termination rxn: CCO[O](44) + CCCC(C)O[O](31) <=> oxygen(1) + CC=O(97) + CCCC(C)O(123) origin: Peroxyl_Termination rxn: C[CH]OO(65) + CCCC(C)OO(55) <=> CCOO(75) + CCCC(C)O[O](31) origin: H_Abstraction rxn: [CH2]COO(71) + CCCC(C)OO(55) <=> CCOO(75) + CCCC(C)O[O](31) origin: H_Abstraction rxn: CC=C[O](102) + CCCC(C)OO(55) <=> CCC=O(57) + CCCC(C)O[O](31) origin: H_Abstraction rxn: [CH2]CC=O(103) + CCCC(C)OO(55) <=> CCC=O(57) + CCCC(C)O[O](31) origin: H_Abstraction rxn: CC[C]=O(104) + CCCC(C)OO(55) <=> CCC=O(57) + CCCC(C)O[O](31) origin: H_Abstraction rxn: CCOO(75) + CCC([O])CC(33) <=> CCO[O](44) + CCC(O)CC(36) origin: H_Abstraction rxn: CCOO(75) + CCC([O])CC(33) <=> C[CH]OO(65) + CCC(O)CC(36) origin: H_Abstraction rxn: CCOO(75) + CCC([O])CC(33) <=> [CH2]COO(71) + CCC(O)CC(36) origin: H_Abstraction rxn: C=CCCC(25) + CCC([O])CC(33) <=> C=CC[CH]C(88) + CCC(O)CC(36) origin: H_Abstraction rxn: C=CCCC(25) + CCC([O])CC(33) <=> [CH2]C=CCC(90) + CCC(O)CC(36) origin: H_Abstraction rxn: C=CCCC(25) + CCC([O])CC(33) <=> [CH2]CCC=C(91) + CCC(O)CC(36) origin: H_Abstraction rxn: C=[C]CCC(92) + CCC(O)CC(36) <=> C=CCCC(25) + CCC([O])CC(33) origin: H_Abstraction rxn: [CH]=CCCC(93) + CCC(O)CC(36) <=> C=CCCC(25) + CCC([O])CC(33) origin: H_Abstraction rxn: CCC=O(57) + CCC([O])CC(33) <=> CC=C[O](102) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC=O(57) + CCC([O])CC(33) <=> [CH2]CC=O(103) + CCC(O)CC(36) origin: H_Abstraction rxn: CCC=O(57) + CCC([O])CC(33) <=> CC[C]=O(104) + CCC(O)CC(36) origin: H_Abstraction rxn: [OH](22) + CCC(O)CC(36) <=> O(34) + CCC([O])CC(33) origin: H_Abstraction rxn: CCO[O](44) + CCO[O](44) <=> oxygen(1) + CC[O](79) + CC[O](79) origin: Peroxyl_Disproportionation rxn: CCO[O](44) + CCO[O](44) <=> oxygen(1) + CC=O(97) + CCO(124) origin: Peroxyl_Termination rxn: CCO[O](44) + CCO[O](44) <=> CCOOOOCC(128) origin: R_Recombination rxn: C[CH]OO(65) + CCOO(75) <=> CCO[O](44) + CCOO(75) origin: H_Abstraction rxn: [CH2]COO(71) + CCOO(75) <=> CCO[O](44) + CCOO(75) origin: H_Abstraction rxn: CCO[O](44) + CCCCCO[O](80) <=> oxygen(1) + CC[O](79) + CCCCC[O](117) origin: Peroxyl_Disproportionation rxn: CCO[O](44) + CCCCCO[O](80) <=> oxygen(1) + CC=O(97) + CCCCCO(125) origin: Peroxyl_Termination rxn: CCO[O](44) + CCCCCO[O](80) <=> oxygen(1) + CCO(124) + CCCCC=O(81) origin: Peroxyl_Termination rxn: CCOO(75) + C=CC[CH]C(88) <=> CCO[O](44) + C=CCCC(25) origin: H_Abstraction rxn: CCO[O](44) + C=CCCC(25) <=> CCOO(75) + [CH2]C=CCC(90) origin: H_Abstraction rxn: CCOO(75) + [CH2]CCC=C(91) <=> CCO[O](44) + C=CCCC(25) origin: H_Abstraction rxn: CCOO(75) + C=[C]CCC(92) <=> CCO[O](44) + C=CCCC(25) origin: H_Abstraction rxn: CCOO(75) + [CH]=CCCC(93) <=> CCO[O](44) + C=CCCC(25) origin: H_Abstraction rxn: CCOO(75) + CC=C[O](102) <=> CCO[O](44) + CCC=O(57) origin: H_Abstraction rxn: CCOO(75) + [CH2]CC=O(103) <=> CCO[O](44) + CCC=O(57) origin: H_Abstraction rxn: CCOO(75) + CC[C]=O(104) <=> CCO[O](44) + CCC=O(57) origin: H_Abstraction rxn: CCO[O](44) + CCC=O(57) <=> CC[CH]OOOCC(129) origin: R_Addition_MultipleBond rxn: CCO[O](44) + CCC=O(57) <=> CCOOC([O])CC(130) origin: R_Addition_MultipleBond rxn: CCOO(75) + CC[CH]CCOO(83) <=> CCO[O](44) + CCCCCOO(106) origin: H_Abstraction rxn: CCOO(75) + CCC[CH]COO(82) <=> CCO[O](44) + CCCCCOO(106) origin: H_Abstraction rxn: CCOO(75) + C[CH]CCCOO(84) <=> CCO[O](44) + CCCCCOO(106) origin: H_Abstraction rxn: CCOO(75) + CCCC[CH]OO(119) <=> CCO[O](44) + CCCCCOO(106) origin: H_Abstraction rxn: CCOO(75) + [CH2]CCCCOO(85) <=> CCO[O](44) + CCCCCOO(106) origin: H_Abstraction rxn: CCOO(75) + [CH2]CCCC(12) <=> C[CH]OO(65) + pentane(2) origin: H_Abstraction rxn: [CH2]COO(71) + pentane(2) <=> CCOO(75) + [CH2]CCCC(12) origin: H_Abstraction rxn: CCC=O(57) + [CH2]CCCC(12) <=> CC=C[O](102) + pentane(2) origin: H_Abstraction rxn: [CH2]CC=O(103) + pentane(2) <=> CCC=O(57) + [CH2]CCCC(12) origin: H_Abstraction rxn: CCC=O(57) + [CH2]CCCC(12) <=> CC[C]=O(104) + pentane(2) origin: H_Abstraction rxn: CCOO(75) + CCCOO(74) <=> O(34) + CC[O](79) + CCCO[O](45) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(75) + CCCOO(74) <=> O(34) + CCO[O](44) + CCC[O](76) origin: Bimolec_Hydroperoxide_Decomposition rxn: CC[CH]O(107) + CCCO[O](45) <=> CCC=O(57) + CCCOO(74) origin: Disproportionation rxn: CCC[O](76) + CCCO[O](45) <=> CCC=O(57) + CCCOO(74) origin: Disproportionation rxn: CC[CH]O(107) + C[CH]COO(61) <=> CCC=O(57) + CCCOO(74) origin: Disproportionation rxn: CCC[O](76) + C[CH]COO(61) <=> CCC=O(57) + CCCOO(74) origin: Disproportionation rxn: CC[CH]O(107) + CC[CH]OO(40) <=> CCC=O(57) + CCCOO(74) origin: Disproportionation rxn: CCC[O](76) + CC[CH]OO(40) <=> CCC=O(57) + CCCOO(74) origin: Disproportionation rxn: CC[CH]O(107) + [CH2]CCOO(62) <=> CCC=O(57) + CCCOO(74) origin: Disproportionation rxn: CCC[O](76) + [CH2]CCOO(62) <=> CCC=O(57) + CCCOO(74) origin: Disproportionation rxn: C[CH]OO(65) + CCCCCOO(106) <=> CCOO(75) + CCCCCO[O](80) origin: H_Abstraction rxn: [CH2]COO(71) + CCCCCOO(106) <=> CCOO(75) + CCCCCO[O](80) origin: H_Abstraction rxn: CC=C[O](102) + CCCCCOO(1Dumping the whole log failed, please download it from GitHub actions. Here are the first 100 lines: Original model has 37 species. Test model has 35 species. ❌ Original model has 232 reactions. Test model has 207 reactions. ❌ The original model has 4 species that the tested model does not have. ❌ spc: CCC(37) spc: CCCC(C)[O](62) spc: CC=O(100) spc: C[CH]OCCC(127) The tested model has 2 species that the original model does not have. ❌ spc: CCC([O])CC(33) spc: CCC=O(57) The original model has 41 reactions that the tested model does not have. ❌ rxn: CCCOO(60) + CCC(CC)OO <=> CCCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: CCCOO(60) + CCCC(C)OO <=> CCCOO + CCCC(C)OO(59) origin: H_Abstraction rxn: OH + CCCC(C)O <=> CCCC(C)OO(59) origin: R_Recombination rxn: [O]O(13) + CCCC(C)OO <=> oxygen(1) + OH + CCCC(C)O origin: Peroxyl_Disproportionation rxn: CCC(CC)OO(23) + CCCC(C)OO(59) <=> O(40) + CCCC(C)O + CCC(CC)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(59) + CCCC(C)OO(59) <=> O(40) + CCCC(C)O + CCCC(C)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(72) + CCCC(C)OO(59) <=> O(40) + CCOO + CCCC(C)O origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO(59) + CCCCCOO(90) <=> O(40) + CCCC(C)O + CCCCCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCOO(60) + CCCC(C)OO(59) <=> O(40) + CCCOO + CCCC(C)O origin: Bimolec_Hydroperoxide_Decomposition rxn: CCCC(C)OO + CCCC(C)OO <=> oxygen(1) + CCCC(C)O + CCCC(C)O origin: Peroxyl_Disproportionation rxn: OO(20) + CCCC(C)OO(59) <=> [O]O(13) + O(40) + CCCC(C)O origin: Bimolec_Hydroperoxide_Decomposition rxn: CC=O(100) + [CH2]CC(5) <=> CCCC(C)O origin: R_Addition_MultipleBond rxn: OO(20) + CCCOO <=> [O]O(13) + CCCOO(60) origin: H_Abstraction rxn: CCCOO(60) + CCCCCOO <=> CCCOO + CCCCCOO(90) origin: H_Abstraction rxn: OH + CCCOO(60) <=> O(40) + CCCOO origin: H_Abstraction rxn: OO(20) + CCCOO(60) <=> OH + O(40) + CCCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: [O]O(13) + CCOO <=> oxygen(1) + O(40) + CC=O(100) origin: Peroxyl_Termination rxn: CC=O(100) + [CH2]CC(5) <=> C[CH]OCCC(127) origin: R_Addition_MultipleBond rxn: CCCOO(60) + C[CH]CC(C)OO(48) <=> CCCOO + CCCC(C)OO(59) origin: H_Abstraction rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + CC[CH]CC(7) origin: H_Abstraction rxn: [CH2]CC(5) + pentane(2) <=> CCC(37) + C[CH]CCC(11) origin: H_Abstraction rxn: CCC(37) + [CH2]CCCC(12) <=> [CH2]CC(5) + pentane(2) origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CCCC(C)OO origin: H_Abstraction rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + C[CH]CC(C)OO(48) origin: H_Abstraction rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + C=CCCC(25) origin: Disproportionation rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + CCC(CC)OO origin: H_Abstraction rxn: [CH2]CC(5) + CCCCCOO(90) <=> CCC(37) + CCCCCOO origin: H_Abstraction rxn: [CH2]CC(5) + CCCOO(60) <=> CCCOO + CCC(37) origin: H_Abstraction rxn: OH + CCC(37) <=> O(40) + [CH2]CC(5) origin: H_Abstraction rxn: OO(20) + [CH2]CC(5) <=> [O]O(13) + CCC(37) origin: H_Abstraction rxn: [O]O(13) + [CH2]CC(5) <=> oxygen(1) + CCC(37) origin: H_Abstraction rxn: [CH2]CC(5) + [CH2]CCCC(12) <=> CCC(37) + C=CCCC(25) origin: Disproportionation rxn: [CH2]CC(5) + CCCC(C)OO(59) <=> CCC(37) + CC[CH]C(C)OO(46) origin: H_Abstraction rxn: CCCOO(60) + CC[CH]C(C)OO(46) <=> CCCOO + CCCC(C)OO(59) origin: H_Abstraction rxn: CCCOO(60) + C[CH]C(CC)OO(31) <=> CCCOO + CCC(CC)OO(23) origin: H_Abstraction rxn: [CH2]CC(5) + CCC(CC)OO(23) <=> CCC(37) + C[CH]C(CC)OO(31) origin: H_Abstraction rxn: CCCOO + CC(CC(C)OO)OO(171) <=> CCCOO(60) + CC(CC(C)OO)OO origin: H_Abstraction rxn: [CH2]CC(5) + CC(CC(C)OO)OO(171) <=> CCC(37) + CC(CC(C)OO)OO origin: H_Abstraction rxn: [CH2]CC(5) + C[CH]CCC(11) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: [CH2]CC(5) + CC[CH]CC(7) <=> CCC(37) + CC=CCC(16) origin: Disproportionation rxn: CCCC(C)OO(59) + CC(CC(C)OO)OO(171) <=> O(40) + CCCC(C)O + CC(CC(C)OO)OO origin: Bimolec_Hydroperoxide_Decomposition The tested model has 16 reactions that the original model does not have. ❌ rxn: [O]O(13) + CCC(CC)OO <=> oxygen(1) + OH + CCC([O])CC(33) origin: Peroxyl_Disproportionation rxn: CCC(CC)OO + CCC(CC)OO <=> oxygen(1) + CCC([O])CC(33) + CCC([O])CC(33) origin: Peroxyl_Disproportionation rxn: OH + CCC([O])CC(33) <=> CCC(CC)OO(21) origin: R_Recombination rxn: CCH2 + CCC=O(57) <=> CCC([O])CC(33) origin: R_Addition_MultipleBond rxn: CCC(CC)OO(21) + CCC(CC)OO(21) <=> O(34) + CCC([O])CC(33) + CCC(CC)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(21) + CCCC(C)OO(55) <=> O(34) + CCC([O])CC(33) + CCCC(C)OO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(75) + CCC(CC)OO(21) <=> O(34) + CCOO + CCC([O])CC(33) origin: Bimolec_Hydroperoxide_Decomposition rxn: OH + CCOO(75) <=> O(34) + CCOO origin: H_Abstraction rxn: CCCOO(74) + CCC(CC)OO(21) <=> O(34) + CCCOO + CCC([O])CC(33) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCC(CC)OO(21) + CCCCCOO(106) <=> O(34) + CCC([O])CC(33) + CCCCCOO origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO(75) + CCCCCOO <=> CCOO + CCCCCOO(106) origin: H_Abstraction rxn: [O]O(13) + CCCOO <=> oxygen(1) + O(34) + CCC=O(57) origin: Peroxyl_Termination rxn: OO(20) + CCOO <=> [O]O(13) + CCOO(75) origin: H_Abstraction rxn: OO(20) + CCC(CC)OO(21) <=> [O]O(13) + O(34) + CCC([O])CC(33) origin: Bimolec_Hydroperoxide_Decomposition rxn: CCOO + CC(CC(C)OO)OO(164) <=> CCOO(75) + CC(CC(C)OO)OO origin: H_Abstraction rxn: CCC(CC)OO(21) + CC(CC(C)OO)OO(164) <=> O(34) + CCC([O])CC(33) + CC(CC(C)OO)OO` origin: Bimolec_Hydroperoxide_Decomposition

Observables Test Case: RMS_CSTR_liquid_oxidation Comparison

The following observables did not match:

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

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

RMS_CSTR_liquid_oxidation Failed Observable Testing ❌

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github-actions[bot] avatar Jul 28 '23 21:07 github-actions[bot]

I think the differences in the core regressions for liquid runs look alright, the observable failure for RMS_CSTR_liquid_oxidation gave me a bit of a pause, but it looks like the observable for that isn't even for the same phase simulation as the run so I'm inclined to ignore it.

mjohnson541 avatar Jul 29 '23 03:07 mjohnson541

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

github-actions[bot] avatar Oct 30 '23 08:10 github-actions[bot]

@mjohnson541 could I jump in and help get the conflicts resolved with the testing files? I can't review the content but can at least make it merge-able.

JacksonBurns avatar Oct 30 '23 14:10 JacksonBurns

Sure! That'd be super helpful! I should be back working on merging this in a couple weeks.

mjohnson541 avatar Oct 30 '23 19:10 mjohnson541

@mjohnson541 great! I will get the conflicts resolved before then, but probably by opening a PR into this branch from a separate branch so you can look at the changes.

Do you have any idea of how 'close' this PR is to done (besides the conflicts)?

JacksonBurns avatar Nov 02 '23 15:11 JacksonBurns

Awesome! Thanks so much! Apart from the conflicts it should be ready for review and merging.

mjohnson541 avatar Nov 03 '23 06:11 mjohnson541

I think the differences in the core regressions for liquid runs look alright, the observable failure for RMS_CSTR_liquid_oxidation gave me a bit of a pause, but it looks like the observable for that isn't even for the same phase simulation as the run so I'm inclined to ignore it.

I don't understand. What do you mean by that the observable is not even for the same phase simulation as the run? RMS_CSTER_liquid_oxidation is essentially liquid_oxidation except as open system. There is only liquid phase. If you're talking about the regression simulation being run at gas phase but not liquid phase, that is what liquid_oxidation does as well. I don't think we should ignore the RMS regression tests.

hwpang avatar Nov 14 '23 00:11 hwpang

I think the differences in the core regressions for liquid runs look alright, the observable failure for RMS_CSTR_liquid_oxidation gave me a bit of a pause, but it looks like the observable for that isn't even for the same phase simulation as the run so I'm inclined to ignore it.

I don't understand. What do you mean by that the observable is not even for the same phase simulation as the run? RMS_CSTER_liquid_oxidation is essentially liquid_oxidation except as open system. There is only liquid phase. If you're talking about the regression simulation being run at gas phase but not liquid phase, that is what liquid_oxidation does as well. I don't think we should ignore the RMS regression tests.

In my opinion we should probably not in general be taking a model we built for liquid system A and then benchmarking it on gas phase system B. Philosophically, I think it's kind of like taking a fish out of water and measuring whether it climbs a tree as well as the last fish. Technically it tells you something about how different the fish is and a really bad fish is probably not going to be able to climb a tree well but it isn't what you optimized the fish for so it doesn't tell you if your fish is a better or worse fish in the water.

Outside of that, while I didn't elaborate on it before, I also don't think it's that surprising to see the concentration change by more than 10% for pentane given the changes in species/reaction selection due to the new solute data and the limited size of the model.

mjohnson541 avatar Nov 14 '23 01:11 mjohnson541

I think the differences in the core regressions for liquid runs look alright, the observable failure for RMS_CSTR_liquid_oxidation gave me a bit of a pause, but it looks like the observable for that isn't even for the same phase simulation as the run so I'm inclined to ignore it.

I don't understand. What do you mean by that the observable is not even for the same phase simulation as the run? RMS_CSTER_liquid_oxidation is essentially liquid_oxidation except as open system. There is only liquid phase. If you're talking about the regression simulation being run at gas phase but not liquid phase, that is what liquid_oxidation does as well. I don't think we should ignore the RMS regression tests.

In my opinion we should probably not in general be taking a model we built for liquid system A and then benchmarking it on gas phase system B. Philosophically, I think it's kind of like taking a fish out of water and measuring whether it climbs a tree as well as the last fish. Technically it tells you something about how different the fish is and a really bad fish is probably not going to be able to climb a tree well but it isn't what you optimized the fish for so it doesn't tell you if your fish is a better or worse fish in the water.

Outside of that, while I didn't elaborate on it before, I also don't think it's that surprising to see the concentration change by more than 10% for pentane given the changes in species/reaction selection due to the new solute data and the limited size of the model.

I agree that the current way of doing it is not ideal and someone should go in and implement a liquid phase version of regression run. But since the current stable version was run with gas phase, theoretically the PR'd version run in gas phase should at least be consistent. It just doesn't make sense to say it's ok to do such comparison for the liquid_oxidation case, but not ok for the RMS_CSTR_liquid_oxidation case.

hwpang avatar Nov 14 '23 01:11 hwpang

I think the differences in the core regressions for liquid runs look alright, the observable failure for RMS_CSTR_liquid_oxidation gave me a bit of a pause, but it looks like the observable for that isn't even for the same phase simulation as the run so I'm inclined to ignore it.

I don't understand. What do you mean by that the observable is not even for the same phase simulation as the run? RMS_CSTER_liquid_oxidation is essentially liquid_oxidation except as open system. There is only liquid phase. If you're talking about the regression simulation being run at gas phase but not liquid phase, that is what liquid_oxidation does as well. I don't think we should ignore the RMS regression tests.

In my opinion we should probably not in general be taking a model we built for liquid system A and then benchmarking it on gas phase system B. Philosophically, I think it's kind of like taking a fish out of water and measuring whether it climbs a tree as well as the last fish. Technically it tells you something about how different the fish is and a really bad fish is probably not going to be able to climb a tree well but it isn't what you optimized the fish for so it doesn't tell you if your fish is a better or worse fish in the water. Outside of that, while I didn't elaborate on it before, I also don't think it's that surprising to see the concentration change by more than 10% for pentane given the changes in species/reaction selection due to the new solute data and the limited size of the model.

I agree that the current way of doing it is not ideal and someone should go in and implement a liquid phase version of regression run. But since the current stable version was run with gas phase, theoretically the PR'd version run in gas phase should at least be consistent. It just doesn't make sense to say it's ok to do such comparison for the liquid_oxidation case, but not ok for the RMS_CSTR_liquid_oxidation case.

I'm confused, I don't think I ever said it was fine to do that in the liquid_oxidation case, but not the RMS_CSTR_liquid_oxidation case?

In general it is fine for us to have regression tests that primarily exist for us to register if a change has occurred. However, in those cases I think we should concern ourselves with the causal changes in parameter estimation rather than the observable itself.

mjohnson541 avatar Nov 14 '23 05:11 mjohnson541

Did this get stalled? I'm trying to interpret the comments above. Is someone resolving conflicts?

rwest avatar Jan 30 '24 05:01 rwest

Did this get stalled? I'm trying to interpret the comments above. Is someone resolving conflicts?

Hi yes this is waiting on me. I will open a PR into this branch to get the tests fixed.

JacksonBurns avatar Jan 30 '24 15:01 JacksonBurns

@mjohnson541 do you have any example input files for electrochemistry that you could include here?

@JacksonBurns what's the status with https://github.com/ReactionMechanismGenerator/RMG-Py/pull/2598 ? do we rebase that onto this, and then both onto main?

rwest avatar Mar 08 '24 14:03 rwest

@JacksonBurns what's the status with #2598 ? do we rebase that onto this, and then both onto main?

I had intended that one to help with the rebasing, but as I mention in a comment there it might not be 'easy' still...

That branch is much closer to being compatible with main than this one - you could merge that one into this one, and then merge into main, or move development over there entirely. Not sure what the best path forward is.

JacksonBurns avatar Mar 08 '24 14:03 JacksonBurns

I have examples, but part of why they aren't on this branch yet is this isn't the complete PR, I didn't want to get in the way of the rebase, but I have the rest of the changes locally. I can try to get those added soon if we're ready.

mjohnson541 avatar Mar 08 '24 20:03 mjohnson541