From e7c6745ab70c075080cb6c776d8cec69440bf9c6 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Thu, 11 Oct 2018 16:07:40 -0400 Subject: [PATCH] Creation of an RMGC2 seed mechanism Based from Klippenstein_Glarborg2016 adding in rates from C2H4+O_Klipp2017 and other individual important rates --- input/kinetics/libraries/RMGC2/dictionary.txt | 535 + input/kinetics/libraries/RMGC2/reactions.py | 11291 ++++++++++++++++ 2 files changed, 11826 insertions(+) create mode 100644 input/kinetics/libraries/RMGC2/dictionary.txt create mode 100644 input/kinetics/libraries/RMGC2/reactions.py diff --git a/input/kinetics/libraries/RMGC2/dictionary.txt b/input/kinetics/libraries/RMGC2/dictionary.txt new file mode 100644 index 0000000000..c87591daef --- /dev/null +++ b/input/kinetics/libraries/RMGC2/dictionary.txt @@ -0,0 +1,535 @@ +CH3CH2OO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +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 {2,S} +9 O u1 p2 c0 {3,S} + +CH3CH2OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +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 {2,S} +9 H u0 p0 c0 {3,S} + +CH3OO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +cC2H4O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +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} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3CHOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CH2CH2OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +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} + +HOCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH3C(O)OOH +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} + +CH3CH2OOH +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +CH2CHO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +HCCOH +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +OCHCHO +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CHCHOH +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +cC2H3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +HOCH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH2CHOOH +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,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 {4,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2CH2OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +HOCH2CH2OO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +HCCO +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +HOCHO +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C +multiplicity 3 +1 C u2 p1 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +OCHCO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +H +multiplicity 2 +1 H u1 p0 c0 + +OCHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CH3C(O)O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 O u0 p2 c0 {2,D} + +CHCHO +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +AR +1 Ar u0 p4 c0 + +CH3C(O)OO +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u1 p2 c0 {3,S} + +HCOH +1 O u0 p1 c+1 {2,D} {4,S} +2 C u0 p1 c-1 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} + +C2 +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u2 p0 c0 {1,D} + +CH3CHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +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 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +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} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH2OOH +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2CHOH +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH3CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2O +multiplicity 3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 O u1 p2 c0 {1,S} + +H2CC +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +CH3OOH +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +CH2CO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +CH2CHOO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u1 p2 c0 {3,S} + +CH3CHOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +OCHOO +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {1,S} {2,D} {5,S} +5 H u0 p0 c0 {4,S} + +OCHOOH +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {4,D} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/RMGC2/reactions.py b/input/kinetics/libraries/RMGC2/reactions.py new file mode 100644 index 0000000000..d82fcd08ff --- /dev/null +++ b/input/kinetics/libraries/RMGC2/reactions.py @@ -0,0 +1,11291 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "RMGC2" +shortDesc = u"C2 seed mechanism for RMG jobs" +longDesc = u""" + +Most reactions taken from Klippenstein_Glarborg2016 with desc: + +Methane oxidation at high pressures and intermediate temperatures + +Validated against: +- flow-reactor at 700-900 K and 100 bar for fuel-air equivalence ratios 0.06-19.7, all highly diluted in nitrogen +- RCM at pressures of 15-80 bar and temperatures of 800-1250 K under stoichiometric and fuel-lean (0.5) conditions +- shock tube (1100-1700 K, 7-456 bar) +- flame speeds (1-10 bar) + +High-pressure oxydation of methane +Hamid Hashemi, Jakob M. Christensen, Sander Gersen, Howard Levinsky, Stephen J. Klippenstein, Peter Glarborg +Combustion and Flame 172, 2016, 349-364 +http://dx.doi.org/10.1016/j.combustflame.2016.07.016 + +Reactions not included from Klippenstein_Glarborg2016 +CH3OO + CH2O <=> CH3OOH + HCO (superceded by a Colin Grambow calculation) +C2H4 + O (superceded by C2H4+O_Klip2017 library) + +added C2H4+O_Klip2017 with desc: + +The reaction of atomic oxygen with ethylene is a fundamental oxidation step in combustion. + +Decomposition of the initial adduct via spin-allowed reaction channels on the triplet surface competes +with intersystem crossing (ISC) and a set of spin-forbidden reaction channels on the ground-state singlet +surface. This library describes product branching ratios based on the following publication: + +X. Li, A.W. Jasper, J. Zádor, J.A. Miller, S.J. Klippenstein, +Theoretical kinetics of O + C2H4, +Proceedings of the Combustion Institute 36 (2017) 219–227 +http://dx.doi.org/10.1016/j.proci.2016.06.053 + +Several different methods were used: +CCSDT(Q)/cc-pVDZ//CCSD(T)/cc-pVTZ +For barrierless reactions on the spin allowed surface CASPT2(2e,2o)/cc-pVTZ was used. +For reaction with barriers on the spin allowed surface CCSD(T)/CBS//B2PLYPD3/cc-pVTZ was used. +The total ISC rate was calculated using Landau–Zener statistical theory +non-statistical “prompt” branching in the dynamics immediately following ISC was predicted using +direct classical trajectories and the CASPT2(2e,2o)/cc-pVDZ surface. + +Pressure dependence in the product branching fractions and the potential formation of stabilized products were +considered, but results show that rates are pressure-independent (with < 10% variations in the branching fractions) +up to 20 bar at 300 K and up to 200 bar at 1000 K. + +Channels which account for less than 1% of the products are given in this library a low rate: 1e7 cm^3/(mol*s) +(since reactions 1a, 1b, 1c, 1e, 1f are all in the 1e10-1e13 cm^3/(mol*s) range at the 300-2500 K range) + +The manuscript mentioned an additional reaction e' which wasn't included in this library, C2H4 + O <=> CH2(S) + CH2O, +since its rate wasn't discussed. + +Compiled by Matt Johnson +""" + +entry( + index = 1, + label = "H + O2 <=> HO2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.366e+20, 'cm^6/(mol^2*s)'), + n = -1.72, + Ea = (524.8, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=C=O': 3.8, 'O': 14, '[H][H]': 2, '[O][O]': 0.78, '[C-]#[O+]': 1.9, '[Ar]': 0.67}, + ), + shortDesc = u"""The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 2, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 3, + label = "O + H2 <=> OH + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(7948, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(19175, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is O + H2 <=> OH + H""", +) + +entry( + index = 4, + label = "OH + H2 <=> H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+08, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (3430, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OH + H2 <=> H + H2O""", +) + +entry( + index = 5, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.015e+07, 'cm^3/(mol*s)'), + n = 1.651, + Ea = (630.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.595e+11, 'cm^3/(mol*s)'), + n = -0.057, + Ea = (-827, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OH + OH <=> O + H2O""", +) + +entry( + index = 6, + label = "H2 <=> H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.6e+19, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (104380, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0}, + ), + shortDesc = u"""The chemkin file reaction is H2 <=> H + H""", +) + +entry( + index = 7, + label = "H2 + AR <=> H + H + AR", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+18, 'cm^3/(mol*s)'), + n = -1.1, + Ea = (104380, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is H2 + AR <=> H + H + AR""", +) + +entry( + index = 8, + label = "H + O <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.7e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0.75}, + ), + shortDesc = u"""The chemkin file reaction is H + O <=> OH""", +) + +entry( + index = 9, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+13, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0}, + ), + shortDesc = u"""The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 10, + label = "H2O <=> H + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.1e+27, 'cm^3/(mol*s)'), + n = -3.322, + Ea = (120790, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=C=O': 3.8, 'O': 0, '[H][H]': 3, '[O][O]': 1.5, 'N#N': 2, '[C-]#[O+]': 1.9}, + ), + shortDesc = u"""The chemkin file reaction is H2O <=> H + OH""", +) + +entry( + index = 11, + label = "H2O + H2O <=> H + OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+26, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (120180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is H2O + H2O <=> H + OH + H2O""", +) + +entry( + index = 12, + label = "HO2 + H <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (-1451, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> H2 + O2""", +) + +entry( + index = 13, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 14, + label = "HO2 + H <=> H2O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> H2O + O""", +) + +entry( + index = 15, + label = "HO2 + O <=> O2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + O <=> O2 + OH""", +) + +entry( + index = 16, + label = "HO2 + OH <=> H2O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+20, 'cm^3/(mol*s)'), + n = -2.49, + Ea = (584, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1310, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HO2 + OH <=> H2O + O2""", +) + +entry( + index = 17, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.7712, + Ea = (-1825, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+12, 'cm^3/(mol*s)'), + n = 0.295, + Ea = (7397, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> H2O2 + O2""", +) + +entry( + index = 18, + label = "H2O2 <=> OH + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.5e+24, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (48749, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.43, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'OO': 7.7, 'O=C=O': 1.6, 'O': 7.5, '[H][H]': 3.7, '[O][O]': 1.2, 'N#N': 1.5, '[C-]#[O+]': 2.8, '[Ar]': 1}, + ), + shortDesc = u"""The chemkin file reaction is H2O2 <=> OH + OH""", +) + +entry( + index = 19, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + H <=> H2O + OH""", +) + +entry( + index = 20, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(7950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + H <=> HO2 + H2""", +) + +entry( + index = 21, + label = "H2O2 + O <=> HO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + O <=> HO2 + OH""", +) + +entry( + index = 22, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", +) + +entry( + index = 23, + label = "CO + O <=> CO2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(2384, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.4e+24, 'cm^6/(mol^2*s)'), + n = -2.79, + Ea = (4191, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12}, + ), + shortDesc = u"""The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 24, + label = "CO + OH <=> CO2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01315, 0.1315, 1.315, 13.158, 131.58], 'atm'), + arrhenius = [ + Arrhenius(A=(210000, 'cm^3/(mol*s)'), n=1.9, Ea=(-1064, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (250000, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (-1043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(870000, 'cm^3/(mol*s)'), n=1.73, Ea=(-685, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.8e+06, 'cm^3/(mol*s)'), n=1.48, Ea=(48, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+07, 'cm^3/(mol*s)'), n=1.35, Ea=(974, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 25, + label = "CO + OH <=> HOCO", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.013158, 0.13158, 1.3158, 13.158, 131.58], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+15, 'cm^3/(mol*s)'), + n = -2.68, + Ea = (859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.9e+18, 'cm^3/(mol*s)'), + n = -3.35, + Ea = (887, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -3.5, + Ea = (1309, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+20, 'cm^3/(mol*s)'), + n = -3.32, + Ea = (1763, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+20, 'cm^3/(mol*s)'), + n = -2.78, + Ea = (2056, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CO + OH <=> HOCO""", +) + +entry( + index = 26, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17943, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 27, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(60500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 28, + label = "CO + H2O2 <=> HOCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.5, Ea=(28660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CO + H2O2 <=> HOCO + OH""", +) + +entry( + index = 29, + label = "HOCO <=> CO2 + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.2e+11, 's^-1'), n=0.413, Ea=(35335, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6e+26, 'cm^3/(mol*s)'), + n = -3.148, + Ea = (37116, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.39, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCO <=> CO2 + H""", +) + +entry( + index = 30, + label = "HOCO + H <=> CO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+17, 'cm^3/(mol*s)'), + n = -1.3475, + Ea = (555, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCO + H <=> CO2 + H2""", +) + +entry( + index = 31, + label = "HOCO + H <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+15, 'cm^3/(mol*s)'), + n = -0.525, + Ea = (2125, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCO + H <=> CO + H2O""", +) + +entry( + index = 32, + label = "HOCO + O <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + O <=> CO2 + OH""", +) + +entry( + index = 33, + label = "HOCO + OH <=> CO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(-89, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.5e+06, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCO + OH <=> CO2 + H2O""", +) + +entry( + index = 34, + label = "HOCO + HO2 <=> CO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + HO2 <=> CO2 + H2O2""", +) + +entry( + index = 35, + label = "HOCO + O2 <=> CO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+09, 'cm^3/(mol*s)'), n=1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + O2 <=> CO2 + HO2""", +) + +entry( + index = 36, + label = "CH2O <=> HCO + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(8e+15, 's^-1'), n=0, Ea=(87726, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.3e+36, 'cm^3/(mol*s)'), + n = -5.5, + Ea = (93932, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2O <=> HCO + H""", +) + +entry( + index = 37, + label = "CH2O <=> CO + H2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(3.7e+13, 's^-1'), n=0, Ea=(71969, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.4e+38, 'cm^3/(mol*s)'), + n = -6.1, + Ea = (93932, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2O <=> CO + H2""", +) + +entry( + index = 38, + label = "CH2O + H <=> H + CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.2e+08, 'cm^3/(mol*s)'), + n = 1.903, + Ea = (11733, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.11e+07, 'cm^3/(mol*s)'), + n = 2.182, + Ea = (11524, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.16e+09, 'cm^3/(mol*s)'), + n = 1.812, + Ea = (13163, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + H <=> H + CO + H2""", +) + +entry( + index = 39, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.435e+23, 'cm^3/(mol*s)'), + n = -2.732, + Ea = (16379.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.098e+10, 'cm^3/(mol*s)'), + n = 1.057, + Ea = (3719.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.357e+23, 'cm^3/(mol*s)'), + n = -2.355, + Ea = (17518.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.639e+15, 'cm^3/(mol*s)'), + n = -0.444, + Ea = (5682.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.314e+23, 'cm^3/(mol*s)'), + n = -2.665, + Ea = (17634.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.189e+09, 'cm^3/(mol*s)'), + n = 1.294, + Ea = (3590.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + H <=> HCO + H2""", +) + +entry( + index = 40, + label = "CH2O + O <=> H + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5141e+21, 'cm^3/(mol*s)'), + n = -1.903, + Ea = (22674, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + O <=> H + CO + OH""", +) + +entry( + index = 41, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.634e+31, 'cm^3/(mol*s)'), + n = -5.189, + Ea = (19968.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.358e+15, 'cm^3/(mol*s)'), + n = -0.53, + Ea = (4010.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + O <=> HCO + OH""", +) + +entry( + index = 42, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.437e+15, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (56388.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", +) + +entry( + index = 43, + label = "CH2O + O2 <=> H + CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.437e+15, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (56388.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + O2 <=> H + CO + HO2""", +) + +entry( + index = 44, + label = "CH2O + OH <=> H + CO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.03e+10, 'cm^3/(mol*s)'), + n = 0.911, + Ea = (8646, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.24e+10, 'cm^3/(mol*s)'), + n = 0.892, + Ea = (9310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.37e+10, 'cm^3/(mol*s)'), + n = 0.879, + Ea = (9843, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> H + CO + H2O""", +) + +entry( + index = 45, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.559e+09, 'cm^3/(mol*s)'), + n = 1.167, + Ea = (-205.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.854e+09, 'cm^3/(mol*s)'), + n = 1.256, + Ea = (-302.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.07e+09, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (-391.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> HCO + H2O""", +) + +entry( + index = 46, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", +) + +entry( + index = 47, + label = "CH2O + HO2 <=> H + CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4543e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30120, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + HO2 <=> H + CO + H2O2""", +) + +entry( + index = 48, + label = "CH2O + CH3 <=> HCO + CH4", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.916e+11, 'cm^3/(mol*s)'), + n = 0.887, + Ea = (24237.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + CH3 <=> HCO + CH4""", +) + +entry( + index = 49, + label = "CH2O + CH3 <=> H + CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9155e+11, 'cm^3/(mol*s)'), + n = 0.887, + Ea = (24224, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + CH3 <=> H + CO + CH4""", +) + +entry( + index = 50, + label = "HCO <=> H + CO", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.93e+16, 's^-1'), n=-0.93, Ea=(19724, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7.43e+21, 'cm^3/(mol*s)'), + n = -2.36, + Ea = (19383, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.103, + T3 = (139, 'K'), + T1 = (10900, 'K'), + T2 = (4550, 'K'), + efficiencies = {'C': 5, 'O=C=O': 3, 'O': 15, '[H][H]': 2, '[He]': 1.3, '[O][O]': 1.5, 'N#N': 1.5, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""The chemkin file reaction is HCO <=> H + CO""", +) + +entry( + index = 51, + label = "HCO + H <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + H <=> CO + H2""", +) + +entry( + index = 52, + label = "HCO + O <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + O <=> CO + OH""", +) + +entry( + index = 53, + label = "HCO + O <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 54, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + OH <=> CO + H2O""", +) + +entry( + index = 55, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.9e+06, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (-1369, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCO + O2 <=> CO + HO2""", +) + +entry( + index = 56, + label = "HCO + HO2 <=> CO2 + OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + HO2 <=> CO2 + OH + H""", +) + +entry( + index = 57, + label = "HCO + HCO <=> CO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + HCO <=> CO + CH2O""", +) + +entry( + index = 58, + label = "CH3 + H <=> CH4", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.3e+14, 'cm^3/(mol*s)'), + n = 0.032, + Ea = (144, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.7e+35, 'cm^6/(mol^2*s)'), + n = -5.345, + Ea = (3380, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.395, + T3 = (163.5, 'K'), + T1 = (4250.3, 'K'), + T2 = (1.25368e+06, 'K'), + efficiencies = {'C': 3.85, 'O=C=O': 4, 'CC': 4.5, 'O': 10, '[H][H]': 4, '[He]': 2, 'N#N': 1.4, '[C-]#[O+]': 1.4, '[Ar]': 0.61}, + ), + shortDesc = u"""The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 59, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + H <=> CH3 + H2""", +) + +entry( + index = 60, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + O <=> CH3 + OH""", +) + +entry( + index = 61, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", +) + +entry( + index = 62, + label = "CH4 + HO2 <=> CH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + HO2 <=> CH3 + H2O2""", +) + +entry( + index = 63, + label = "CH4 + O2 <=> CH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (203000, 'cm^3/(mol*s)'), + n = 2.745, + Ea = (51714, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH4 + O2 <=> CH3 + HO2""", +) + +entry( + index = 64, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", +) + +entry( + index = 65, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + CH <=> C2H4 + H""", +) + +entry( + index = 66, + label = "CH3 <=> CH + H2", + degeneracy = 1, + elementary_high_p = True, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(80871, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 <=> CH + H2""", +) + +entry( + index = 67, + label = "CH3 <=> CH2 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.2e+15, 'cm^3/(mol*s)'), n=0, Ea=(82659, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 <=> CH2 + H""", +) + +entry( + index = 68, + label = "CH2 + H2 <=> CH3 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.39, Ea=(7350, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + H2 <=> CH3 + H""", +) + +entry( + index = 69, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 70, + label = "CH3 + O <=> H2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O <=> H2 + CO + H""", +) + +entry( + index = 71, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(43000, 'cm^3/(mol*s)'), n=2.568, Ea=(3997, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", +) + +entry( + index = 72, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.9e+30, 'cm^3/(mol*s)'), + n = -6.63794, + Ea = (2829, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+32, 'cm^3/(mol*s)'), + n = -6.63695, + Ea = (3364, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+32, 'cm^3/(mol*s)'), + n = -6.36057, + Ea = (3954, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+30, 'cm^3/(mol*s)'), + n = -5.64842, + Ea = (4214, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+27, 'cm^3/(mol*s)'), + n = -4.33275, + Ea = (3685, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+22, 'cm^3/(mol*s)'), + n = -2.66369, + Ea = (2451, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH3OH""", +) + +entry( + index = 73, + label = "CH3 + OH <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.45845, + Ea = (-496, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+14, 'cm^3/(mol*s)'), + n = -0.53832, + Ea = (-220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.72747, + Ea = (600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+15, 'cm^3/(mol*s)'), + n = -0.85972, + Ea = (1888, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+14, 'cm^3/(mol*s)'), + n = -0.53864, + Ea = (2932, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+10, 'cm^3/(mol*s)'), + n = 0.5956, + Ea = (2923, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH2(S) + H2O""", +) + +entry( + index = 74, + label = "CH3 + OH <=> H2 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.9e+09, 'cm^3/(mol*s)'), + n = 0.25392, + Ea = (-1221, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0.06025, + Ea = (-624, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+11, 'cm^3/(mol*s)'), + n = -0.24957, + Ea = (498, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+12, 'cm^3/(mol*s)'), + n = -0.53245, + Ea = (2042, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+12, 'cm^3/(mol*s)'), + n = -0.43166, + Ea = (3415, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+09, 'cm^3/(mol*s)'), + n = 0.45344, + Ea = (3791, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H2 + CH2O""", +) + +entry( + index = 75, + label = "CH3 + OH <=> H + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 0.96279, + Ea = (3230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 0.96279, + Ea = (3230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+10, 'cm^3/(mol*s)'), + n = 0.94201, + Ea = (3295, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+10, 'cm^3/(mol*s)'), + n = 0.73966, + Ea = (3971, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.5e+11, 'cm^3/(mol*s)'), + n = 0.4862, + Ea = (5443, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+10, 'cm^3/(mol*s)'), + n = 0.9092, + Ea = (6402, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H + CH2OH""", +) + +entry( + index = 76, + label = "CH3 + OH <=> H + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06457, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+09, 'cm^3/(mol*s)'), + n = 1.03413, + Ea = (11970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+09, 'cm^3/(mol*s)'), + n = 0.92189, + Ea = (12981, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H + CH3O""", +) + +entry( + index = 77, + label = "CH3 + OH <=> H2 + HCOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.83024, + Ea = (-2323, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+09, 'cm^3/(mol*s)'), + n = 0.63305, + Ea = (-1701, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8e+10, 'cm^3/(mol*s)'), + n = 0.33964, + Ea = (-565, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+11, 'cm^3/(mol*s)'), + n = 0.11155, + Ea = (932, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+11, 'cm^3/(mol*s)'), + n = 0.29509, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.4e+07, 'cm^3/(mol*s)'), + n = 1.28631, + Ea = (2424, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H2 + HCOH""", +) + +entry( + index = 78, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0.2688, Ea=(688, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 79, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(28297, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH3O + O""", +) + +entry( + index = 80, + label = "CH3 + O2 <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(9842, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH2O + OH""", +) + +entry( + index = 81, + label = "CH3 + O2 <=> CH3OO", + degeneracy = 1, + elementary_high_p = True, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([1, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5e+22, 'cm^3/(mol*s)'), n=-3.85, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.35e+21, 'cm^3/(mol*s)'), + n = -3.2, + Ea = (2300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.25e+29, 'cm^3/(mol*s)'), + n = -5.6, + Ea = (6850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.83e+18, 'cm^3/(mol*s)'), + n = -2.2, + Ea = (1400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.05e+19, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (1800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.1e+20, 'cm^3/(mol*s)'), + n = -2.94, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+28, 'cm^3/(mol*s)'), + n = -5.25, + Ea = (6850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+30, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (8750, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH3OO""", +) + +entry( + index = 82, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.9e+18, 'cm^3/(mol*s)'), + n = -1.84, + Ea = (2134, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e+18, 'cm^3/(mol*s)'), + n = -1.97, + Ea = (2684, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+20, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (4781, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+21, 'cm^3/(mol*s)'), + n = -2.45, + Ea = (7417, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", +) + +entry( + index = 83, + label = "CH3 + HCO <=> CH2CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.1e+06, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1733, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-1303, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.9e+08, 'cm^3/(mol*s)'), n=0.75, Ea=(842, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = 0.109, + Ea = (4387, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + HCO <=> CH2CO + H2""", +) + +entry( + index = 84, + label = "CH3 + CH3 <=> C2H5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(16055, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H5 + H""", +) + +entry( + index = 85, + label = "CH3 + CH2 <=> C2H4 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.3432, + Ea = (153, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", +) + +entry( + index = 86, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH <=> C2H3 + H""", +) + +entry( + index = 87, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + C <=> C2H2 + H""", +) + +entry( + index = 88, + label = "CH2 <=> CH + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(5.6e+15, 'cm^3/(mol*s)'), n=0, Ea=(89000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2 <=> CH + H""", +) + +entry( + index = 89, + label = "CH2 <=> C + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (68500, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2 <=> C + H2""", +) + +entry( + index = 90, + label = "CH2 + H <=> CH + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + H <=> CH + H2""", +) + +entry( + index = 91, + label = "CH2 + O <=> CO + H + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + O <=> CO + H + H""", +) + +entry( + index = 92, + label = "CH2 + O <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O <=> CO + H2""", +) + +entry( + index = 93, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = 0.1228, + Ea = (161, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + OH <=> CH2O + H""", +) + +entry( + index = 94, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (860000, 'cm^3/(mol*s)'), + n = 2.019, + Ea = (6776, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + OH <=> CH + H2O""", +) + +entry( + index = 95, + label = "CH2 + O2 <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 0.9929, + Ea = (-269, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", +) + +entry( + index = 96, + label = "CH2 + O2 <=> CH2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+06, 'cm^3/(mol*s)'), + n = 2.4202, + Ea = (1604, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> CH2O + O""", +) + +entry( + index = 97, + label = "CH2 + CO2 <=> CO + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + CO2 <=> CO + CH2O""", +) + +entry( + index = 98, + label = "CH2 + CH2 <=> C2H2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> C2H2 + H + H""", +) + +entry( + index = 99, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", +) + +entry( + index = 100, + label = "CH2 + CH <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH <=> C2H2 + H""", +) + +entry( + index = 101, + label = "CH2 + C <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + C <=> C2H + H""", +) + +entry( + index = 102, + label = "CH2(S) + N2 <=> CH2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", +) + +entry( + index = 103, + label = "CH2(S) + AR <=> CH2 + AR", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(884, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", +) + +entry( + index = 104, + label = "CH2(S) + H <=> CH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H <=> CH2 + H""", +) + +entry( + index = 105, + label = "CH2(S) + O2 <=> CH2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> CH2 + O2""", +) + +entry( + index = 106, + label = "CH2(S) + H2O <=> CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", +) + +entry( + index = 107, + label = "CH + H <=> C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + H <=> C + H2""", +) + +entry( + index = 108, + label = "CH + O <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 109, + label = "CH + OH <=> HCO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.796e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 110, + label = "CH + OH <=> H + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.796e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + OH <=> H + CO + H""", +) + +entry( + index = 111, + label = "CH + OH <=> C + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + OH <=> C + H2O""", +) + +entry( + index = 112, + label = "CH + O2 <=> HCO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.975e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 113, + label = "CH + O2 <=> H + CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.975e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> H + CO + O""", +) + +entry( + index = 114, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.5e+08, 'cm^3/(mol*s)'), + n = 1.144, + Ea = (-2051, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 115, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.8e+06, 'cm^3/(mol*s)'), + n = 1.75, + Ea = (-1040, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-5.268e+16, 'cm^3/(mol*s)'), + n = -0.723, + Ea = (18887.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 116, + label = "CH + CO2 <=> H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.268e+16, 'cm^3/(mol*s)'), + n = -0.723, + Ea = (18887.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> H + CO + CO""", +) + +entry( + index = 117, + label = "CH + CH2O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + CH2O <=> CH2CO + H""", +) + +entry( + index = 118, + label = "C + OH <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C + OH <=> CO + H""", +) + +entry( + index = 119, + label = "C + O2 <=> CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C + O2 <=> CO + O""", +) + +entry( + index = 120, + label = "CH3OH <=> CH2(S) + H2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.1e+18, 's^-1'), n=-1.017, Ea=(91712, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.4e+23, 'cm^3/(mol*s)'), + n = -8.3446, + Ea = (99596, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.9922, + T3 = (943, 'K'), + T1 = (47310, 'K'), + T2 = (47110, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3OH <=> CH2(S) + H2O""", +) + +entry( + index = 121, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.3e+15, 'cm^3/(mol*s)'), n=-0.79, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.844e+37, 'cm^6/(mol^2*s)'), + n = -6.21, + Ea = (1333, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.25, + T3 = (210, 'K'), + T1 = (1434, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2OH + H <=> CH3OH""", +) + +entry( + index = 122, + label = "CH3O + H <=> CH3OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0.515, Ea=(50, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.66e+41, 'cm^6/(mol^2*s)'), + n = -7.44, + Ea = (14080, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7, + T3 = (100, 'K'), + T1 = (90000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""The chemkin file reaction is CH3O + H <=> CH3OH""", +) + +entry( + index = 123, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", +) + +entry( + index = 124, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + H <=> CH3O + H2""", +) + +entry( + index = 125, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", +) + +entry( + index = 126, + label = "CH3OH + O <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + O <=> CH3O + OH""", +) + +entry( + index = 127, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", +) + +entry( + index = 128, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+07, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", +) + +entry( + index = 129, + label = "CH3OH + HO2 <=> CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.85, + Ea = (10346, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HO2 <=> CH2OH + H2O2""", +) + +entry( + index = 130, + label = "CH3OH + HO2 <=> CH3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0015, 'cm^3/(mol*s)'), + n = 4.61, + Ea = (15828, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HO2 <=> CH3O + H2O2""", +) + +entry( + index = 131, + label = "CH3OH + O2 <=> CH2OH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (42760, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + O2 <=> CH2OH + HO2""", +) + +entry( + index = 132, + label = "CH3O + HO2 <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + HO2 <=> CH3OH + O2""", +) + +entry( + index = 133, + label = "CH2OH <=> CH2O + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(7.37e+10, 's^-1'), n=0.811, Ea=(39558.7, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.5e+21, 'cm^3/(mol*s)'), + n = -1.99, + Ea = (23983.4, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.844, + T3 = (900, 'K'), + T1 = (1, 'K'), + T2 = (3315, 'K'), + efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3}, + ), + shortDesc = u"""The chemkin file reaction is CH2OH <=> CH2O + H""", +) + +entry( + index = 134, + label = "CH2OH + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=1.86, Ea=(147, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + H <=> CH2O + H2""", +) + +entry( + index = 135, + label = "CH2OH + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-693, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + O <=> CH2O + OH""", +) + +entry( + index = 136, + label = "CH2OH + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + OH <=> CH2O + H2O""", +) + +entry( + index = 137, + label = "CH2OH + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + HO2 <=> CH2O + H2O2""", +) + +entry( + index = 138, + label = "CH2OH + O2 <=> CH2O + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(3736, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", +) + +entry( + index = 139, + label = "CH2OH + CH3 <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.3e+24, 'cm^3/(mol*s)'), + n = -3.7134, + Ea = (2798, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+25, 'cm^3/(mol*s)'), + n = -3.7867, + Ea = (3001, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+27, 'cm^3/(mol*s)'), + n = -4.45, + Ea = (5345, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.2e+29, 'cm^3/(mol*s)'), + n = -5.0344, + Ea = (9245, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+27, 'cm^3/(mol*s)'), + n = -4.1839, + Ea = (11152, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e+17, 'cm^3/(mol*s)'), + n = -1.3688, + Ea = (8978, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OH + CH3 <=> C2H4 + H2O""", +) + +entry( + index = 140, + label = "CH2OH + HCO <=> CH3OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + HCO <=> CH3OH + CO""", +) + +entry( + index = 141, + label = "CH2OH + HCO <=> CH2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + HCO <=> CH2O + CH2O""", +) + +entry( + index = 142, + label = "CH3OH + HCO <=> CH2OH + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.91e-14, 'cm^3/(mol*s)'), + n = 7.37, + Ea = (9730.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-0.0002939, 'cm^3/(mol*s)'), + n = 4.897, + Ea = (29658.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HCO <=> CH2OH + CH2O""", +) + +entry( + index = 143, + label = "CH3OH + H + CO <=> CH2OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.316e-05, 'cm^6/(mol^2*s)'), + n = 5.095, + Ea = (14283.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + H + CO <=> CH2OH + CH2O""", +) + +entry( + index = 144, + label = "CH2OH + CH2OH <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + CH2OH <=> CH3OH + CH2O""", +) + +entry( + index = 145, + label = "CH2OH + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + CH3O <=> CH3OH + CH2O""", +) + +entry( + index = 146, + label = "CH3O <=> CH2O + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.13e+10, 's^-1'), n=1.21, Ea=(24068.8, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.02e+16, 'cm^3/(mol*s)'), + n = -0.547, + Ea = (18011.9, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.341, + T3 = (28, 'K'), + T1 = (1000, 'K'), + T2 = (2339, 'K'), + efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3}, + ), + shortDesc = u"""The chemkin file reaction is CH3O <=> CH2O + H""", +) + +entry( + index = 147, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-519, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + H <=> CH2O + H2""", +) + +entry( + index = 148, + label = "CH3O + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + O <=> CH2O + OH""", +) + +entry( + index = 149, + label = "CH3O + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + OH <=> CH2O + H2O""", +) + +entry( + index = 150, + label = "CH3O + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + HO2 <=> CH2O + H2O2""", +) + +entry( + index = 151, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.48, 'cm^3/(mol*s)'), n=3.567, Ea=(-1055, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", +) + +entry( + index = 152, + label = "CH3O + CO <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+25, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (9080, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3O + CO <=> CH3 + CO2""", +) + +entry( + index = 153, + label = "CH3O + CH3 <=> CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + CH3 <=> CH2O + CH4""", +) + +entry( + index = 154, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0125, 'cm^3/(mol*s)'), + n = 4.161, + Ea = (6002, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH3 <=> CH3O + CH4""", +) + +entry( + index = 155, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.19e-07, 'cm^3/(mol*s)'), + n = 5.58, + Ea = (3896.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", +) + +entry( + index = 156, + label = "CH3OH + CH2(S) <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000354, 'cm^3/(mol*s)'), + n = 4.19, + Ea = (3600.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH2(S) <=> CH2OH + CH3""", +) + +entry( + index = 157, + label = "CH3OH + CH2(S) <=> CH3O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000136, 'cm^3/(mol*s)'), + n = 4.26, + Ea = (5626, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH2(S) <=> CH3O + CH3""", +) + +entry( + index = 158, + label = "CH3OH + HCO <=> CH3O + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (0.00121, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23046.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-7.243e+06, 'cm^3/(mol*s)'), + n = 1.867, + Ea = (42973.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HCO <=> CH3O + CH2O""", +) + +entry( + index = 159, + label = "CH3OH + H + CO <=> CH3O + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.049e+06, 'cm^6/(mol^2*s)'), + n = 2.065, + Ea = (27598.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + H + CO <=> CH3O + CH2O""", +) + +entry( + index = 160, + label = "CH3O + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + CH3O <=> CH3OH + CH2O""", +) + +entry( + index = 161, + label = "CH3OOH <=> CH3O + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.1e+19, 's^-1'), n=-1.153, Ea=(44226, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.9e+42, 'cm^3/(mol*s)'), + n = -7.502, + Ea = (46730, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8375, + T3 = (36562, 'K'), + T1 = (498.8, 'K'), + T2 = (9990, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3OOH <=> CH3O + OH""", +) + +entry( + index = 162, + label = "CH3OOH + H <=> CH2OOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH2OOH + H2""", +) + +entry( + index = 163, + label = "CH3OOH + H <=> CH3OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH3OO + H2""", +) + +entry( + index = 164, + label = "CH3OOH + H <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH3O + H2O""", +) + +entry( + index = 165, + label = "CH3OOH + O <=> CH2OOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + O <=> CH2OOH + OH""", +) + +entry( + index = 166, + label = "CH3OOH + O <=> CH3OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + O <=> CH3OO + OH""", +) + +entry( + index = 167, + label = "CH3OOH + OH <=> CH3OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + OH <=> CH3OO + H2O""", +) + +entry( + index = 168, + label = "CH3OOH + OH <=> CH2OOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + OH <=> CH2OOH + H2O""", +) + +entry( + index = 169, + label = "CH3OOH + HO2 <=> CH3OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + HO2 <=> CH3OO + H2O2""", +) + +entry( + index = 170, + label = "CH3OO + H <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + H <=> CH3O + OH""", +) + +entry( + index = 171, + label = "CH3OO + O <=> CH3O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + O <=> CH3O + O2""", +) + +entry( + index = 172, + label = "CH3OO + OH <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + OH <=> CH3OH + O2""", +) + +entry( + index = 173, + label = "CH3OO + HO2 <=> CH3OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + HO2 <=> CH3OOH + O2""", +) + +entry( + index = 174, + label = "CH3OO + CH3 <=> CH3O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3 <=> CH3O + CH3O""", +) + +entry( + index = 175, + label = "CH3OO + CH4 <=> CH3OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00445, 'cm^3/(mol*s)'), + n = 4.691, + Ea = (19868, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH4 <=> CH3OOH + CH3""", +) + +entry( + index = 176, + label = "CH3OO + CH2OH <=> CH2O + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH2OH <=> CH2O + CH3OOH""", +) + +entry( + index = 177, + label = "CH3OO + HCO <=> CH3O + H + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + HCO <=> CH3O + H + CO2""", +) + +entry( + index = 178, + label = "CH3OO + CO <=> CH3O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CO <=> CH3O + CO2""", +) + +entry( + index = 180, + label = "CH3OO + CH2O <=> CH3OOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH2O <=> CH3OOH + H + CO""", +) + +entry( + index = 181, + label = "CH3OO + CH3O <=> CH2O + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3O <=> CH2O + CH3OOH""", +) + +entry( + index = 182, + label = "CH3OO + CH3OH <=> CH3OOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OH <=> CH3OOH + CH2OH""", +) + +entry( + index = 183, + label = "CH3OO + CH3OO <=> CH3O + CH3O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.4, + Ea = (1800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(800, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OO <=> CH3O + CH3O + O2""", +) + +entry( + index = 184, + label = "CH3OO + CH3OO <=> CH3OH + CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = -0.55, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OO <=> CH3OH + CH2O + O2""", +) + +entry( + index = 185, + label = "CH2OOH <=> CH2O + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.6e+10, 's^-1'), n=-0.925, Ea=(1567, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+12, 's^-1'), n=-0.925, Ea=(1567, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+13, 's^-1'), n=-0.927, Ea=(1579, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7e+14, 's^-1'), n=-1.064, Ea=(1744, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OOH <=> CH2O + OH""", +) + +entry( + index = 186, + label = "HCOH <=> CO + H2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius(A=(6.56e+13, 's^-1'), n=0, Ea=(49465, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH <=> CO + H2""", +) + +entry( + index = 187, + label = "HCOH <=> CH2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius(A=(5.15e+13, 's^-1'), n=0, Ea=(32109, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH <=> CH2O""", +) + +entry( + index = 188, + label = "HCOH + H <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> CH2O + H""", +) + +entry( + index = 189, + label = "HCOH + H <=> HCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> HCO + H2""", +) + +entry( + index = 190, + label = "HCOH + H <=> H + CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> H + CO + H2""", +) + +entry( + index = 191, + label = "HCOH + O <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + O <=> CO2 + H + H""", +) + +entry( + index = 192, + label = "HCOH + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + OH <=> HCO + H2O""", +) + +entry( + index = 193, + label = "HCOH + OH <=> H + CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + OH <=> H + CO + H2O""", +) + +entry( + index = 194, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (9.5e+14, 'cm^3/(mol*s)'), + n = -0.538, + Ea = (179, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.269e+41, 'cm^6/(mol^2*s)'), + n = -7, + Ea = (2762, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.62, + T3 = (73, 'K'), + T1 = (1180, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 195, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7350, 'cm^3/(mol*s)'), n=3.1, Ea=(5340.02, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.26e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (13666.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H6 + H <=> C2H5 + H2""", +) + +entry( + index = 196, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", +) + +entry( + index = 197, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+06, 'cm^3/(mol*s)'), + n = 2.224, + Ea = (740.73, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", +) + +entry( + index = 198, + label = "C2H6 + HO2 <=> C2H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(26, 'cm^3/(mol*s)'), n=3.37, Ea=(15900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + HO2 <=> C2H5 + H2O2""", +) + +entry( + index = 199, + label = "C2H6 + O2 <=> C2H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.92e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H6 + O2 <=> C2H5 + HO2""", +) + +entry( + index = 200, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(35, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", +) + +entry( + index = 201, + label = "C2H6 + CH2(S) <=> C2H5 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH2(S) <=> C2H5 + CH3""", +) + +entry( + index = 202, + label = "C2H6 + CH3OO <=> CH3OOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH3OO <=> CH3OOH + C2H5""", +) + +entry( + index = 203, + label = "C2H4 + H <=> C2H5", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 1.463, + Ea = (1355, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+39, 'cm^6/(mol^2*s)'), + n = -6.642, + Ea = (5769, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = -0.569, + T3 = (299, 'K'), + T1 = (9147, 'K'), + T2 = (152.4, 'K'), + efficiencies = {'[C-]#[O+]': 1.5, '[H][H]': 2, 'O=C=O': 3, 'O': 10, 'N#N': 1.2}, + ), + shortDesc = u"""The chemkin file reaction is C2H4 + H <=> C2H5""", +) + +entry( + index = 204, + label = "C2H5 + H <=> C2H6", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.99e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is C2H5 + H <=> C2H6""", +) + +entry( + index = 205, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", +) + +entry( + index = 206, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", +) + +entry( + index = 207, + label = "C2H5 + O <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> C2H4 + OH""", +) + +entry( + index = 208, + label = "C2H5 + OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+19, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (273, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+19, 'cm^3/(mol*s)'), + n = -1.9533, + Ea = (239, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+19, 'cm^3/(mol*s)'), + n = -2.1007, + Ea = (625, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+22, 'cm^3/(mol*s)'), + n = -2.9892, + Ea = (3863, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+24, 'cm^3/(mol*s)'), + n = -3.3287, + Ea = (7749, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+18, 'cm^3/(mol*s)'), + n = -1.5805, + Ea = (7999, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + OH <=> C2H4 + H2O""", +) + +entry( + index = 209, + label = "C2H5 + OH <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.2994, + Ea = (2505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.3206, + Ea = (2569, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+18, 'cm^3/(mol*s)'), + n = -1.5182, + Ea = (3185, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.3515, + Ea = (6023, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+25, 'cm^3/(mol*s)'), + n = -3.2495, + Ea = (10576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+22, 'cm^3/(mol*s)'), + n = -2.4427, + Ea = (12647, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + OH <=> CH3 + CH2OH""", +) + +entry( + index = 210, + label = "C2H5 + HO2 <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", +) + +entry( + index = 211, + label = "C2H5 + O2 <=> CH3CH2OO", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(3.3e+31, 'cm^6/(mol^2*s)'), n=-4.9, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 1e-30, + T3 = (540, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e-30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H5 + O2 <=> CH3CH2OO""", +) + +entry( + index = 212, + label = "C2H6 + HCO <=> C2H5 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3, 'cm^3/(mol*s)'), n=3.74, Ea=(16933, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + HCO <=> C2H5 + CH2O""", +) + +entry( + index = 213, + label = "C2H5 + HCO <=> CH2CHO + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.2994, + Ea = (2505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.3206, + Ea = (2569, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+18, 'cm^3/(mol*s)'), + n = -1.5182, + Ea = (3185, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.3515, + Ea = (6023, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+25, 'cm^3/(mol*s)'), + n = -3.2495, + Ea = (10576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+22, 'cm^3/(mol*s)'), + n = -2.4427, + Ea = (12647, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + HCO <=> CH2CHO + CH3""", +) + +entry( + index = 214, + label = "C2H5 + CH3 <=> C2H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + CH3 <=> C2H4 + CH4""", +) + +entry( + index = 215, + label = "C2H5 + HCO <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + HCO <=> C2H6 + CO""", +) + +entry( + index = 216, + label = "C2H5 + CH3OO <=> CH3O + CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1410, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + CH3OO <=> CH3O + CH3CH2O""", +) + +entry( + index = 217, + label = "C2H5 + C2H5 <=> C2H6 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + C2H5 <=> C2H6 + C2H4""", +) + +entry( + index = 218, + label = "C2H3 + H <=> C2H4", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H3 + H <=> C2H4""", +) + +entry( + index = 219, + label = "C2H4 <=> H2CC + H2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(88800, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7e+50, 'cm^3/(mol*s)'), + n = -9.31, + Ea = (99900, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.735, + T3 = (180, 'K'), + T1 = (1035, 'K'), + T2 = (5417, 'K'), + efficiencies = {'O': 6, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is C2H4 <=> H2CC + H2""", +) + +entry( + index = 220, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", +) + + +entry( + index = 224, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", +) + +entry( + index = 225, + label = "C2H4 + OH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.4, 'cm^3/(mol*s)'), n=2.92, Ea=(-1733, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(32, 'cm^3/(mol*s)'), n=2.71, Ea=(-1172, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(560, 'cm^3/(mol*s)'), n=2.36, Ea=(-181, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=1.68, Ea=(2061, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.4e+09, 'cm^3/(mol*s)'), + n = 0.56, + Ea = (6007, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (11455, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH3 + CH2O""", +) + +entry( + index = 226, + label = "C2H4 + OH <=> CH3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.4e-07, 'cm^3/(mol*s)'), + n = 5.3, + Ea = (-2051, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e-05, 'cm^3/(mol*s)'), + n = 4.57, + Ea = (-618, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.4, 'cm^3/(mol*s)'), n=3.54, Ea=(1882, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.024, 'cm^3/(mol*s)'), n=3.91, Ea=(1723, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.3e+08, 'cm^3/(mol*s)'), + n = 1.01, + Ea = (10507, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.81, + Ea = (13867, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH3CHO + H""", +) + +entry( + index = 227, + label = "C2H4 + OH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(10000, 'cm^3/(mol*s)'), n=2.6, Ea=(4121, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(11000, 'cm^3/(mol*s)'), n=2.6, Ea=(4129, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.56, Ea=(4238, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(320000, 'cm^3/(mol*s)'), n=2.19, Ea=(5256, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.9e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (7829, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.6e+10, 'cm^3/(mol*s)'), + n = 0.75, + Ea = (11491, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH2CHOH + H""", +) + +entry( + index = 228, + label = "C2H4 + OH <=> CH2CH2OH", + degeneracy = 1, + duplicate = True, + elementary_high_p = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.76e+47, 'cm^3/(mol*s)'), + n = -11.64, + Ea = (11099, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -9.76, + Ea = (1995, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -9.65, + Ea = (2363, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -8.14, + Ea = (8043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (10736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -7.44, + Ea = (14269, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.96e+37, 'cm^3/(mol*s)'), + n = -8.68, + Ea = (5355, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.56e+35, 'cm^3/(mol*s)'), + n = -7.79, + Ea = (5017, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.29e+31, 'cm^3/(mol*s)'), + n = -6.91, + Ea = (2855, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.02e+26, 'cm^3/(mol*s)'), + n = -4.87, + Ea = (2297, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+19, 'cm^3/(mol*s)'), + n = -2.41, + Ea = (1011, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH2CH2OH""", +) + +entry( + index = 229, + label = "C2H4 + HO2 <=> C2H5 + O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.8e+12, 'cm^3/(mol*s)'), + n = -0.447, + Ea = (12658.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.407e+08, 'cm^3/(mol*s)'), + n = 0.818, + Ea = (12089.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.504e+14, 'cm^3/(mol*s)'), + n = -1.012, + Ea = (16582, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.553e+22, 'cm^3/(mol*s)'), + n = -3.074, + Ea = (22635.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> C2H5 + O2""", +) + +entry( + index = 230, + label = "C2H4 + HO2 <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923], 'atm'), + arrhenius = [ + Arrhenius( + A = (33420, 'cm^3/(mol*s)'), + n = 2.311, + Ea = (13735.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.796e+06, 'cm^3/(mol*s)'), + n = 1.809, + Ea = (14760.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.181e+09, 'cm^3/(mol*s)'), + n = 1.006, + Ea = (16673.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.892e+15, 'cm^3/(mol*s)'), + n = -0.736, + Ea = (21411.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> cC2H4O + OH""", +) + +entry( + index = 231, + label = "C2H4 + HO2 <=> CH3CH2OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.603e+47, 'cm^3/(mol*s)'), + n = -12.45, + Ea = (18714.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.596e+47, 'cm^3/(mol*s)'), + n = -12.159, + Ea = (20887.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.602e+45, 'cm^3/(mol*s)'), + n = -11.101, + Ea = (21253.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.005e+41, 'cm^3/(mol*s)'), + n = -9.543, + Ea = (21399.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (11.24, 'cm^3/(mol*s)'), + n = 2.95, + Ea = (7093.14, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> CH3CH2OO""", +) + +entry( + index = 232, + label = "C2H4 + HO2 <=> CH2CH2OOH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.323e+07, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (11075.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (143800, 'cm^3/(mol*s)'), + n = 0.878, + Ea = (7815.54, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.377e+16, 'cm^3/(mol*s)'), + n = -2.209, + Ea = (13289.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.496e+26, 'cm^3/(mol*s)'), + n = -4.893, + Ea = (19947.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (28180, 'cm^3/(mol*s)'), + n = 2.487, + Ea = (14734, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> CH2CH2OOH""", +) + +entry( + index = 233, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", +) + +entry( + index = 234, + label = "C2H4 + CH3 <=> C2H3 + CH4", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(976, 'cm^3/(mol*s)'), n=2.947, Ea=(15148, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.13e-05, 'cm^3/(mol*s)'), + n = 4.417, + Ea = (8835.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", +) + +entry( + index = 235, + label = "C2H4 + CH2(S) <=> C2H3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.77e+19, 'cm^3/(mol*s)'), + n = -1.95, + Ea = (6787, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.68e+19, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.16e+24, 'cm^3/(mol*s)'), + n = -3.19, + Ea = (9759, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.89e+24, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (13894, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.36e+29, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (23849, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.3e+12, 'cm^3/(mol*s)'), + n = 0.19, + Ea = (-110, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.26e+11, 'cm^3/(mol*s)'), n=0.54, Ea=(48, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.92e+09, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (1228, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.11e+10, 'cm^3/(mol*s)'), + n = 0.55, + Ea = (5507, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + CH2(S) <=> C2H3 + CH3""", +) + +entry( + index = 236, + label = "C2H2 + H <=> C2H3", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 1.266, + Ea = (2709, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.3e+31, 'cm^6/(mol^2*s)'), + n = -4.664, + Ea = (3780, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7878, + T3 = (-10212, 'K'), + T1 = (1e-30, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 + H <=> C2H3""", +) + +entry( + index = 237, + label = "C2H3 + H <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", +) + +entry( + index = 238, + label = "C2H3 + O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + O <=> CH2CO + H""", +) + +entry( + index = 239, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", +) + +entry( + index = 240, + label = "C2H3 + HO2 <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", +) + +entry( + index = 241, + label = "C2H3 + O2 <=> CH2CHOO", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+24, 'cm^3/(mol*s)'), + n = -5.45, + Ea = (9662, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e-09, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (-4707, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+56, 'cm^3/(mol*s)'), + n = -15.01, + Ea = (19160, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+22, 'cm^3/(mol*s)'), + n = -4.52, + Ea = (2839, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+64, 'cm^3/(mol*s)'), + n = -16.97, + Ea = (21290, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+26, 'cm^3/(mol*s)'), n=-5.43, Ea=(2725, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+61, 'cm^3/(mol*s)'), + n = -15.79, + Ea = (20150, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+28, 'cm^3/(mol*s)'), + n = -5.89, + Ea = (3154, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.3e+53, 'cm^3/(mol*s)'), + n = -13.11, + Ea = (17300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+29, 'cm^3/(mol*s)'), + n = -5.8, + Ea = (3520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.2e+48, 'cm^3/(mol*s)'), + n = -11.21, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+28, 'cm^3/(mol*s)'), + n = -5.37, + Ea = (3636, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.3e+43, 'cm^3/(mol*s)'), + n = -9.38, + Ea = (14810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+27, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (3610, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.4e+39, 'cm^3/(mol*s)'), + n = -8.04, + Ea = (14360, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+27, 'cm^3/(mol*s)'), n=-4.72, Ea=(3680, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2CHOO""", +) + +entry( + index = 242, + label = "C2H3 + O2 <=> CHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.9e+11, 'cm^3/(mol*s)'), + n = -0.11, + Ea = (2131, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.9e+11, 'cm^3/(mol*s)'), n=-0.66, Ea=(-1, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+09, 'cm^3/(mol*s)'), n=0.55, Ea=(46, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.9e+14, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (4542, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.5e+08, 'cm^3/(mol*s)'), n=0.56, Ea=(1, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = -0.72, + Ea = (3479, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=-1.83, Ea=(5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+11, 'cm^3/(mol*s)'), n=-0.14, Ea=(1995, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -2.84, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+10, 'cm^3/(mol*s)'), + n = 0.23, + Ea = (1573, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.2e+14, 'cm^3/(mol*s)'), n=-2.26, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.7e+14, 'cm^3/(mol*s)'), + n = -0.82, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.1e+25, 'cm^3/(mol*s)'), + n = -4.21, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+11, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (3774, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+30, 'cm^3/(mol*s)'), + n = -5.35, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (5338, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CHCHO + OH""", +) + +entry( + index = 243, + label = "C2H3 + O2 <=> CH2CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(870, 'cm^3/(mol*s)'), n=2.41, Ea=(6061, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.12, Ea=(1331, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(890, 'cm^3/(mol*s)'), n=2.41, Ea=(6078, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.21, 'cm^3/(mol*s)'), n=3.11, Ea=(1383, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(940, 'cm^3/(mol*s)'), n=2.4, Ea=(6112, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.27, 'cm^3/(mol*s)'), n=3.08, Ea=(1496, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.39, Ea=(6180, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.53, 'cm^3/(mol*s)'), n=3.01, Ea=(1777, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.38, Ea=(6179, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4, 'cm^3/(mol*s)'), n=2.9, Ea=(2225, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1400, 'cm^3/(mol*s)'), n=2.36, Ea=(6074, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.42, 'cm^3/(mol*s)'), n=2.93, Ea=(2052, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.5e+06, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (8480, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00012, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (2043, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 0.36, + Ea = (12010, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0013, 'cm^3/(mol*s)'), n=3.97, Ea=(3414, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2CO + OH""", +) + +entry( + index = 244, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.2e+20, 'cm^3/(mol*s)'), + n = -2.67, + Ea = (6742, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-278, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7e+20, 'cm^3/(mol*s)'), n=-2.67, Ea=(6713, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.3e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-248, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9e+20, 'cm^3/(mol*s)'), n=-2.7, Ea=(6724, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0.6, Ea=(-163, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.5e+20, 'cm^3/(mol*s)'), + n = -2.65, + Ea = (6489, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0.58, Ea=(38, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.1e+20, 'cm^3/(mol*s)'), + n = -2.53, + Ea = (6406, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.9e+09, 'cm^3/(mol*s)'), n=0.67, Ea=(248, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+23, 'cm^3/(mol*s)'), + n = -3.22, + Ea = (8697, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.7e+09, 'cm^3/(mol*s)'), n=0.72, Ea=(778, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.9e+25, 'cm^3/(mol*s)'), + n = -3.77, + Ea = (11530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (1219, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.3e+25, 'cm^3/(mol*s)'), + n = -3.8, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1401, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", +) + +entry( + index = 245, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (3322, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(48, 'cm^3/(mol*s)'), n=2.75, Ea=(-796, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.8e+06, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (3216, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(52, 'cm^3/(mol*s)'), n=2.73, Ea=(-768, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.27, + Ea = (3311, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(56, 'cm^3/(mol*s)'), n=2.73, Ea=(-659, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.2e+07, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (3367, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(46, 'cm^3/(mol*s)'), n=2.76, Ea=(-493, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+08, 'cm^3/(mol*s)'), n=1, Ea=(3695, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8, 'cm^3/(mol*s)'), n=3.07, Ea=(-601, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+11, 'cm^3/(mol*s)'), + n = 0.12, + Ea = (5872, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5.5, 'cm^3/(mol*s)'), n=3.07, Ea=(86, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.82, + Ea = (5617, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.5e+08, 'cm^3/(mol*s)'), n=0, Ea=(955, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+17, 'cm^3/(mol*s)'), + n = -1.45, + Ea = (12230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(20, 'cm^3/(mol*s)'), n=2.94, Ea=(1847, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> C2H2 + HO2""", +) + +entry( + index = 246, + label = "C2H3 + O2 <=> OCHCHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.8e+14, 'cm^3/(mol*s)'), + n = -1.03, + Ea = (912, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00028, 'cm^3/(mol*s)'), + n = 4.04, + Ea = (-7019, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+14, 'cm^3/(mol*s)'), n=-1.04, Ea=(923, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.01, + Ea = (-6978, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.4e+14, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (983, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00097, 'cm^3/(mol*s)'), + n = 3.89, + Ea = (-6768, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (1441, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.5, 'cm^3/(mol*s)'), n=3.15, Ea=(-5496, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.4e+18, 'cm^3/(mol*s)'), + n = -2.13, + Ea = (3234, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (130000, 'cm^3/(mol*s)'), + n = 1.67, + Ea = (-2931, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+15, 'cm^3/(mol*s)'), + n = -1.09, + Ea = (2393, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+15, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (-4836, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+33, 'cm^3/(mol*s)'), + n = -6.5, + Ea = (14910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.8e+10, 'cm^3/(mol*s)'), n=0.22, Ea=(941, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+31, 'cm^3/(mol*s)'), + n = -5.76, + Ea = (16250, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.8e+08, 'cm^3/(mol*s)'), n=0.83, Ea=(858, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> OCHCHO + H""", +) + +entry( + index = 247, + label = "C2H3 + O2 <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.8e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+15, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.2e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (521, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+15, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (646, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.8e+35, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.7e+10, 'cm^3/(mol*s)'), n=0.19, Ea=(831, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2O + HCO""", +) + +entry( + index = 248, + label = "C2H3 + O2 <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.5e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (515, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.3e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.1e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+16, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (521, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.1e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (646, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+36, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.6e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.3e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.1e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+11, 'cm^3/(mol*s)'), n=0.19, Ea=(831, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2O + H + CO""", +) + +entry( + index = 249, + label = "C2H3 + O2 <=> CH3O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.2e+18, 'cm^3/(mol*s)'), + n = -2.66, + Ea = (3201, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+09, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (-1717, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.1e+14, 'cm^3/(mol*s)'), + n = -1.32, + Ea = (886, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-9564, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.3e+14, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (901, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-10120, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=-0.33, Ea=(-748, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.8e+21, 'cm^3/(mol*s)'), + n = -3.54, + Ea = (4772, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=-3, Ea=(-8995, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+15, 'cm^3/(mol*s)'), n=-1.62, Ea=(1849, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.9e+24, 'cm^3/(mol*s)'), n=-5.63, Ea=(2, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (9.3e+16, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (3324, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.22, + Ea = (5178, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+72, 'cm^3/(mol*s)'), + n = -20.69, + Ea = (15860, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.8e+32, 'cm^3/(mol*s)'), + n = -6.45, + Ea = (16810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+09, 'cm^3/(mol*s)'), + n = 0.31, + Ea = (1024, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH3O + CO""", +) + +entry( + index = 250, + label = "C2H3 + O2 <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.4e+35, 'cm^3/(mol*s)'), + n = -7.76, + Ea = (12630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (406, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+35, 'cm^3/(mol*s)'), + n = -7.72, + Ea = (12520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (401, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.5e+34, 'cm^3/(mol*s)'), + n = -7.55, + Ea = (12140, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (397, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.3e+31, 'cm^3/(mol*s)'), + n = -6.7, + Ea = (10440, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+13, 'cm^3/(mol*s)'), + n = -1.14, + Ea = (447, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+35, 'cm^3/(mol*s)'), + n = -7.75, + Ea = (12830, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+14, 'cm^3/(mol*s)'), + n = -1.26, + Ea = (988, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.1e+35, 'cm^3/(mol*s)'), + n = -7.53, + Ea = (14050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=-1.11, Ea=(1409, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.8e+18, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (5408, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+70, 'cm^3/(mol*s)'), + n = -20.11, + Ea = (15430, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+32, 'cm^3/(mol*s)'), + n = -6.32, + Ea = (16190, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.2e+08, 'cm^3/(mol*s)'), n=0.25, Ea=(855, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CO2 + CH3""", +) + +entry( + index = 251, + label = "C2H3 + CH2O <=> C2H4 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.11e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (1807.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.333e+16, 'cm^3/(mol*s)'), + n = -1.269, + Ea = (20616.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+07, 'cm^3/(mol*s)'), + n = 0.993, + Ea = (1994.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-5.192e+16, 'cm^3/(mol*s)'), + n = -1.366, + Ea = (20804.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+08, 'cm^3/(mol*s)'), + n = 0.704, + Ea = (2596.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.479e+18, 'cm^3/(mol*s)'), + n = -1.769, + Ea = (22523.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.42e+10, 'cm^3/(mol*s)'), + n = 0.209, + Ea = (3934.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-8.5e+19, 'cm^3/(mol*s)'), + n = -2.264, + Ea = (23861.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.45e+13, 'cm^3/(mol*s)'), + n = -0.726, + Ea = (6944.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.364e+23, 'cm^3/(mol*s)'), + n = -3.278, + Ea = (27795.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.31e+14, 'cm^3/(mol*s)'), + n = -0.866, + Ea = (10965.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.187e+24, 'cm^3/(mol*s)'), + n = -3.418, + Ea = (31816.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(16.5, 'cm^3/(mol*s)'), n=3.17, Ea=(9399.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.087e+11, 'cm^3/(mol*s)'), + n = 0.618, + Ea = (30250.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH2O <=> C2H4 + HCO""", +) + +entry( + index = 252, + label = "C2H3 + CH2O <=> C2H4 + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.333e+16, 'cm^3/(mol*s)'), + n = -1.269, + Ea = (20616.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.192e+16, 'cm^3/(mol*s)'), + n = -1.366, + Ea = (20804.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.479e+18, 'cm^3/(mol*s)'), + n = -1.769, + Ea = (22523.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.5e+19, 'cm^3/(mol*s)'), + n = -2.264, + Ea = (23861.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.364e+23, 'cm^3/(mol*s)'), + n = -3.278, + Ea = (27795.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.187e+24, 'cm^3/(mol*s)'), + n = -3.418, + Ea = (31816.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.087e+11, 'cm^3/(mol*s)'), + n = 0.618, + Ea = (30250.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH2O <=> C2H4 + H + CO""", +) + +entry( + index = 253, + label = "C2H3 + HCO <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + HCO <=> C2H4 + CO""", +) + +entry( + index = 254, + label = "C2H3 + CH3 <=> C2H2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-765, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3 <=> C2H2 + CH4""", +) + +entry( + index = 255, + label = "C2H3 + CH <=> CH2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + CH <=> CH2 + C2H2""", +) + +entry( + index = 256, + label = "C2H3 + C2H3 <=> C2H4 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + C2H3 <=> C2H4 + C2H2""", +) + +entry( + index = 257, + label = "C2H3 + C2H <=> C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + C2H <=> C2H2 + C2H2""", +) + +entry( + index = 258, + label = "C2H3 + CH3OH <=> C2H4 + CH3O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.03e+06, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (26630, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3OH <=> C2H4 + CH3O""", +) + +entry( + index = 259, + label = "C2H3 + CH3OH <=> C2H4 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0175, 'cm^3/(mol*s)'), + n = 4.02, + Ea = (23370, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3OH <=> C2H4 + CH2OH""", +) + +entry( + index = 260, + label = "C2H2 <=> C2H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (9.1e+30, 'cm^3/(mol*s)'), + n = -3.7, + Ea = (127138, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 <=> C2H + H""", +) + +entry( + index = 261, + label = "C2H2 <=> H2CC", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(18000, 's^-1'), n=3.51, Ea=(43300, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.5e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (49700, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 <=> H2CC""", +) + +entry( + index = 262, + label = "C2H + H2 <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + H2 <=> C2H2 + H""", +) + +entry( + index = 263, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+07, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 264, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + O <=> CH2 + CO""", +) + +entry( + index = 265, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(480000, 'cm^3/(mol*s)'), n=1.68, Ea=(-330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+06, 'cm^3/(mol*s)'), n=1.4, Ea=(227, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.7e+07, 'cm^3/(mol*s)'), + n = 1.05, + Ea = (1115, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (2579, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+08, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (3736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", +) + +entry( + index = 266, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (280000, 'cm^3/(mol*s)'), + n = 2.28, + Ea = (12419, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (750000, 'cm^3/(mol*s)'), + n = 2.16, + Ea = (12547, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 2.04, + Ea = (12669, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(12713, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.97, + Ea = (12810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.4e+06, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (13603, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", +) + +entry( + index = 267, + label = "C2H2 + OH <=> CHCHOH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.9e+64, 'cm^3/(mol*s)'), + n = -18.57, + Ea = (10009, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+33, 'cm^3/(mol*s)'), + n = -7.36, + Ea = (6392, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.7e+59, 'cm^3/(mol*s)'), + n = -16.87, + Ea = (9087, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+32, 'cm^3/(mol*s)'), + n = -7.02, + Ea = (5933, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+28, 'cm^3/(mol*s)'), + n = -5.56, + Ea = (3724, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+42, 'cm^3/(mol*s)'), + n = -9.96, + Ea = (11737, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+44, 'cm^3/(mol*s)'), + n = -11.38, + Ea = (6299, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+31, 'cm^3/(mol*s)'), + n = -6.2, + Ea = (6635, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.5e+24, 'cm^3/(mol*s)'), + n = -4.06, + Ea = (3261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+31, 'cm^3/(mol*s)'), + n = -5.92, + Ea = (8761, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.2e+20, 'cm^3/(mol*s)'), + n = -2.8, + Ea = (2831, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+29, 'cm^3/(mol*s)'), + n = -4.91, + Ea = (9734, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CHCHOH""", +) + +entry( + index = 268, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1700, 'cm^3/(mol*s)'), n=2.56, Ea=(-844, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.28, Ea=(-292, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(300000, 'cm^3/(mol*s)'), n=1.92, Ea=(598, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2106, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+06, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (3400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 269, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+06, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (17060, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", +) + +entry( + index = 270, + label = "C2H2 + HO2 <=> CH2CHOO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.99e+06, 'cm^3/(mol*s)'), + n = -1.02, + Ea = (9152, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.88e+26, 'cm^3/(mol*s)'), + n = -8.34, + Ea = (9249, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.02e+17, 'cm^3/(mol*s)'), + n = -3.82, + Ea = (10790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.26e+129, 'cm^3/(mol*s)'), + n = -41.74, + Ea = (35930, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+48, 'cm^3/(mol*s)'), + n = -12.82, + Ea = (25220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.96e+18, 'cm^3/(mol*s)'), + n = -3.67, + Ea = (10480, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.06e+50, 'cm^3/(mol*s)'), + n = -13.07, + Ea = (27220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.93e+21, 'cm^3/(mol*s)'), + n = -4.37, + Ea = (12220, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.08e+46, 'cm^3/(mol*s)'), + n = -11.57, + Ea = (26880, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.92e+22, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (13080, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.6e+43, 'cm^3/(mol*s)'), + n = -10.24, + Ea = (26930, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.11e+21, 'cm^3/(mol*s)'), + n = -3.78, + Ea = (13380, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.61e+38, 'cm^3/(mol*s)'), + n = -8.49, + Ea = (26210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.39e+20, 'cm^3/(mol*s)'), + n = -3.3, + Ea = (13410, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.53e+35, 'cm^3/(mol*s)'), + n = -7.26, + Ea = (26390, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+19, 'cm^3/(mol*s)'), + n = -2.91, + Ea = (13420, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CHOO""", +) + +entry( + index = 271, + label = "C2H2 + HO2 <=> CHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.49e+09, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (18500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.41e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14690, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.93e+09, 'cm^3/(mol*s)'), + n = 0.9, + Ea = (18550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.48e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14700, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.88, + Ea = (18640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.63e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14730, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.56e+10, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (19040, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (14790, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.48e+09, 'cm^3/(mol*s)'), + n = 0.99, + Ea = (18810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.32, + Ea = (15090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.39e+10, 'cm^3/(mol*s)'), + n = 0.61, + Ea = (20740, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.61e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (15420, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+08, 'cm^3/(mol*s)'), + n = 1.23, + Ea = (15960, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.67e+07, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (15910, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.45e+11, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (17730, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.21e+06, 'cm^3/(mol*s)'), + n = 1.73, + Ea = (16020, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CHCHO + OH""", +) + +entry( + index = 272, + label = "C2H2 + HO2 <=> CH2CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.25e-07, 'cm^3/(mol*s)'), + n = 4.75, + Ea = (15530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.31e-14, 'cm^3/(mol*s)'), + n = 6.58, + Ea = (10270, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.7e-07, 'cm^3/(mol*s)'), + n = 4.74, + Ea = (15550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.29e-14, 'cm^3/(mol*s)'), + n = 6.59, + Ea = (10330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.18e-07, 'cm^3/(mol*s)'), + n = 4.81, + Ea = (15410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.99e-14, 'cm^3/(mol*s)'), + n = 6.36, + Ea = (10270, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.28e-07, 'cm^3/(mol*s)'), + n = 4.78, + Ea = (15460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.28e-15, 'cm^3/(mol*s)'), + n = 6.7, + Ea = (10090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.04e-06, 'cm^3/(mol*s)'), + n = 4.69, + Ea = (15640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.71e-21, 'cm^3/(mol*s)'), + n = 8.3, + Ea = (8107, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.68e-05, 'cm^3/(mol*s)'), + n = 4.22, + Ea = (16780, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.36e-22, 'cm^3/(mol*s)'), + n = 8.76, + Ea = (8804, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(0.899, 'cm^3/(mol*s)'), n=2.97, Ea=(19730, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.87e-14, 'cm^3/(mol*s)'), + n = 6.67, + Ea = (13130, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3580, 'cm^3/(mol*s)'), n=1.97, Ea=(23010, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.63e-12, 'cm^3/(mol*s)'), + n = 6.15, + Ea = (14730, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CO + OH""", +) + +entry( + index = 273, + label = "C2H2 + HO2 <=> CH2CHO + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.5e+06, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (12880, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000294, 'cm^3/(mol*s)'), + n = 4.16, + Ea = (7736, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.16e+08, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (13600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00614, 'cm^3/(mol*s)'), + n = 3.81, + Ea = (8394, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000544, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (8044, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.02e+07, 'cm^3/(mol*s)'), + n = 0.98, + Ea = (13310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000248, 'cm^3/(mol*s)'), + n = 4.19, + Ea = (8203, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.98e+74, 'cm^3/(mol*s)'), + n = -16.33, + Ea = (109200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(65700, 'cm^3/(mol*s)'), n=1.85, Ea=(12360, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.5e+14, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (18350, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.292, 'cm^3/(mol*s)'), n=3.38, Ea=(10590, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.63e+18, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (22230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.95, 'cm^3/(mol*s)'), n=3.17, Ea=(11740, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.78e+18, 'cm^3/(mol*s)'), + n = -2.09, + Ea = (24350, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=3.52, Ea=(11980, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CHO + O""", +) + +entry( + index = 274, + label = "C2H2 + HO2 <=> OCHCHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.51e+07, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (11720, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.43e-06, 'cm^3/(mol*s)'), + n = 4.43, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.43e+07, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (11690, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e-06, 'cm^3/(mol*s)'), n=4.45, Ea=(5564, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.91e+07, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (11700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.81e-06, 'cm^3/(mol*s)'), + n = 4.46, + Ea = (5654, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.18e+09, 'cm^3/(mol*s)'), + n = 0.06, + Ea = (12470, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.24e-05, 'cm^3/(mol*s)'), + n = 4.17, + Ea = (6416, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7e+49, 'cm^3/(mol*s)'), + n = -10.18, + Ea = (77110, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (765000, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (11340, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.06e+16, 'cm^3/(mol*s)'), + n = -2.03, + Ea = (17630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0201, 'cm^3/(mol*s)'), n=3.38, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.38e+16, 'cm^3/(mol*s)'), + n = -2.03, + Ea = (19590, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00606, 'cm^3/(mol*s)'), + n = 3.53, + Ea = (9217, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.91e+21, 'cm^3/(mol*s)'), + n = -3.32, + Ea = (25030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.0676, 'cm^3/(mol*s)'), + n = 3.27, + Ea = (10760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> OCHCHO + H""", +) + +entry( + index = 275, + label = "C2H2 + HO2 <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.9e+13, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (13750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.43, 'cm^3/(mol*s)'), n=2.56, Ea=(7382, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.26, 'cm^3/(mol*s)'), n=2.64, Ea=(7253, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.56e+13, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (13520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.59e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.9e+09, 'cm^3/(mol*s)'), n=0, Ea=(11720, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.33e+102, 'cm^3/(mol*s)'), + n = -24.18, + Ea = (138600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.07e+07, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (10850, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.22e+15, 'cm^3/(mol*s)'), + n = -1.75, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.54, 'cm^3/(mol*s)'), n=2.69, Ea=(8025, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.32e+35, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (26970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.84e+06, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (11710, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.78e+28, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (25130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(17900, 'cm^3/(mol*s)'), n=1.7, Ea=(11250, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+16, 'cm^3/(mol*s)'), + n = -1.7, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.32e-06, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (6829, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2O + HCO""", +) + +entry( + index = 276, + label = "C2H2 + HO2 <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.1e+13, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (13750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(19.7, 'cm^3/(mol*s)'), n=2.56, Ea=(7382, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.94, 'cm^3/(mol*s)'), n=2.64, Ea=(7253, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.63e+13, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (13520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.05e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.61e+10, 'cm^3/(mol*s)'), n=0, Ea=(11720, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.77e+102, 'cm^3/(mol*s)'), + n = -24.18, + Ea = (138600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.88e+08, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (10850, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.22e+16, 'cm^3/(mol*s)'), + n = -1.75, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.26, 'cm^3/(mol*s)'), n=2.69, Ea=(8025, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.71e+36, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (26970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+07, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (11710, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.14e+28, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (25130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(41900, 'cm^3/(mol*s)'), n=1.7, Ea=(11250, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.77e+16, 'cm^3/(mol*s)'), + n = -1.7, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.01e-05, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (6829, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2O + H + CO""", +) + +entry( + index = 277, + label = "C2H2 + HO2 <=> CO + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.54e+11, 'cm^3/(mol*s)'), n=0, Ea=(49510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(28900, 'cm^3/(mol*s)'), n=1.23, Ea=(9903, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.78e+08, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (11920, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.67e-07, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (5173, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.06e+07, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (11650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.84e-08, 'cm^3/(mol*s)'), + n = 4.62, + Ea = (4517, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.94e+69, 'cm^3/(mol*s)'), + n = -15.85, + Ea = (102500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (538000, 'cm^3/(mol*s)'), + n = 0.86, + Ea = (10700, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.66e+12, 'cm^3/(mol*s)'), + n = -1.25, + Ea = (14570, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000537, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (7218, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+23, 'cm^3/(mol*s)'), + n = -4.45, + Ea = (21210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(286, 'cm^3/(mol*s)'), n=1.84, Ea=(10460, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.43e+22, 'cm^3/(mol*s)'), + n = -3.96, + Ea = (22650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.11, 'cm^3/(mol*s)'), n=2.3, Ea=(10560, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.17e+18, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (22360, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000686, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (9329, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CO + CH3O""", +) + +entry( + index = 278, + label = "C2H2 + HO2 <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.15e-07, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (4614, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=0, Ea=(11790, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 4.32, + Ea = (4622, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=0, Ea=(11780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.75e+142, 'cm^3/(mol*s)'), + n = -35.04, + Ea = (188700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (155000, 'cm^3/(mol*s)'), + n = 0.95, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.96e+84, 'cm^3/(mol*s)'), + n = -19.8, + Ea = (119800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.38e+06, 'cm^3/(mol*s)'), + n = 0.68, + Ea = (10810, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.02e+13, 'cm^3/(mol*s)'), + n = -1.6, + Ea = (14980, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.00929, 'cm^3/(mol*s)'), n=3, Ea=(7659, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.56e+28, 'cm^3/(mol*s)'), + n = -6.15, + Ea = (24030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(18600, 'cm^3/(mol*s)'), n=1.26, Ea=(11230, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.28e+27, 'cm^3/(mol*s)'), + n = -5.42, + Ea = (25380, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(289, 'cm^3/(mol*s)'), n=1.79, Ea=(11240, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.71e+15, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (20370, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (7314, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CO2 + CH3""", +) + +entry( + index = 279, + label = "C2H2 + O2 <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.008e+18, 'cm^3/(mol*s)'), + n = -1.601, + Ea = (55209.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> HCO + HCO""", +) + +entry( + index = 280, + label = "C2H2 + O2 <=> HCO + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.651e+25, 'cm^3/(mol*s)'), + n = -3.259, + Ea = (74127.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> HCO + H + CO""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 281, +# label = "C2H2 + O2 <=> H + CO + H + CO", +# degeneracy = 1, +# duplicate = True, +# kinetics = MultiArrhenius( +# arrhenius = [ +# Arrhenius( +# A = (6.094e+26, 'cm^3/(mol*s)'), +# n = -3.276, +# Ea = (110815, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# Arrhenius( +# A = (2.185e+32, 'cm^3/(mol*s)'), +# n = -4.946, +# Ea = (93104.6, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# ], +# ), +# shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> H + CO + H + CO""", +#) + +entry( + index = 282, + label = "C2H2 + CH2(S) <=> C2H2 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + CH2(S) <=> C2H2 + CH2""", +) + +entry( + index = 283, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2CC + H <=> C2H2 + H""", +) + +entry( + index = 284, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2CC + OH <=> CH2CO + H""", +) + +entry( + index = 285, + label = "H2CC + O2 <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2CC + O2 <=> CH2 + CO2""", +) + +entry( + index = 286, + label = "C2 + H2 <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + H2 <=> C2H + H""", +) + +entry( + index = 287, + label = "C2H + O <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + O <=> CH + CO""", +) + +entry( + index = 288, + label = "C2H + OH <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + OH <=> HCCO + H""", +) + +entry( + index = 289, + label = "C2H + OH <=> C2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(8000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + OH <=> C2 + H2O""", +) + +entry( + index = 290, + label = "C2H + O2 <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+13, 'cm^3/(mol*s)'), n=-0.16, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + O2 <=> CO + CO + H""", +) + +entry( + index = 291, + label = "C2H + CH4 <=> CH3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(976, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + CH4 <=> CH3 + C2H2""", +) + +entry( + index = 292, + label = "C2 <=> C + C", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(142300, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2 <=> C + C""", +) + +entry( + index = 293, + label = "C2 + O <=> C + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + O <=> C + CO""", +) + +entry( + index = 294, + label = "C2 + OH <=> C2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + OH <=> C2O + H""", +) + +entry( + index = 295, + label = "C2 + O2 <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(980, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + O2 <=> CO + CO""", +) + +entry( + index = 296, + label = "CH3CH2OH <=> CH2OH + CH3", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.3e+51, 's^-1'), n=-10.59, Ea=(100869, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.2e+59, 's^-1'), n=-13.98, Ea=(99850, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+66, 's^-1'), n=-15.3, Ea=(105331, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.6e+64, 's^-1'), n=-14.47, Ea=(107039, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+58, 's^-1'), n=-12.29, Ea=(105708, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+47, 's^-1'), n=-8.96, Ea=(101002, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> CH2OH + CH3""", +) + +entry( + index = 297, + label = "CH3CH2OH <=> C2H5 + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(8.1e+46, 's^-1'), n=-11.33, Ea=(110991, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+56, 's^-1'), n=-13.49, Ea=(107178, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.7e+63, 's^-1'), n=-14.99, Ea=(109561, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+65, 's^-1'), n=-14.89, Ea=(112282, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+61, 's^-1'), n=-13.4, Ea=(113016, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+51, 's^-1'), n=-10.34, Ea=(109879, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> C2H5 + OH""", +) + +entry( + index = 298, + label = "CH3CH2OH <=> C2H4 + H2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.4e+59, 's^-1'), n=-14.22, Ea=(83625, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+57, 's^-1'), n=-13.29, Ea=(85214, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+52, 's^-1'), n=-11.52, Ea=(84698, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.2e+43, 's^-1'), n=-8.9, Ea=(81461, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6e+32, 's^-1'), n=-5.6, Ea=(76019, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+20, 's^-1'), n=-2.06, Ea=(69426, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> C2H4 + H2O""", +) + +entry( + index = 299, + label = "CH3CHOH + H <=> CH3CH2OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.9e+42, 'cm^3/(mol*s)'), + n = -10.77, + Ea = (8942, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+55, 'cm^3/(mol*s)'), + n = -13.56, + Ea = (14306, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+53, 'cm^3/(mol*s)'), + n = -12.33, + Ea = (14505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+50, 'cm^3/(mol*s)'), + n = -11.04, + Ea = (15896, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+40, 'cm^3/(mol*s)'), + n = -7.82, + Ea = (12916, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH3CH2OH""", +) + +entry( + index = 300, + label = "CH3CH2O + H <=> CH3CH2OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(3.1e+11, 'cm^3/(mol*s)'), n=0.894, Ea=(13, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.8e+51, 'cm^6/(mol^2*s)'), + n = -15.55, + Ea = (11101, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH3CH2OH""", +) + +entry( + index = 301, + label = "CH3CH2OH + H <=> CH3CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH3CHOH + H2""", +) + +entry( + index = 302, + label = "CH3CH2OH + H <=> CH2CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH2CH2OH + H2""", +) + +entry( + index = 303, + label = "CH3CH2OH + H <=> CH3CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH3CH2O + H2""", +) + +entry( + index = 304, + label = "CH3CH2OH + O <=> CH2CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH2CH2OH + OH""", +) + +entry( + index = 305, + label = "CH3CH2OH + O <=> CH3CHOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH3CHOH + OH""", +) + +entry( + index = 306, + label = "CH3CH2OH + O <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH3CH2O + OH""", +) + +entry( + index = 307, + label = "CH3CH2OH + OH <=> CH3CHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH3CHOH + H2O""", +) + +entry( + index = 308, + label = "CH3CH2OH + OH <=> CH2CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH2CH2OH + H2O""", +) + +entry( + index = 309, + label = "CH3CH2OH + OH <=> CH3CH2O + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2400, 'cm^3/(mol*s)'), n=2.82, Ea=(-691, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.9e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-303, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH3CH2O + H2O""", +) + +entry( + index = 310, + label = "CH3CH2OH + HO2 <=> CH3CHOH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH3CHOH + H2O2""", +) + +entry( + index = 311, + label = "CH3CH2OH + HO2 <=> CH2CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH2CH2OH + H2O2""", +) + +entry( + index = 312, + label = "CH3CH2OH + HO2 <=> CH3CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH3CH2O + H2O2""", +) + +entry( + index = 313, + label = "CH3CH2OH + CH3 <=> CH3CHOH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH3CHOH + CH4""", +) + +entry( + index = 314, + label = "CH3CH2OH + CH3 <=> CH2CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH2CH2OH + CH4""", +) + +entry( + index = 315, + label = "CH3CH2OH + CH3 <=> CH3CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH3CH2O + CH4""", +) + +entry( + index = 316, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.2e+09, 's^-1'), n=1.31, Ea=(33778, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.8e+16, 'cm^3/(mol*s)'), n=0, Ea=(20782, 'cal/mol'), T0=(1, 'K')), + alpha = 0.187, + T3 = (65.2, 'K'), + T1 = (2568, 'K'), + T2 = (41226, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", +) + +entry( + index = 317, + label = "CH3CHOH <=> CH2CHOH + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.4e+09, 's^-1'), n=1.33, Ea=(35974, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(8.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(21517, 'cal/mol'), T0=(1, 'K')), + alpha = 0.473, + T3 = (10, 'K'), + T1 = (2218, 'K'), + T2 = (2615, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH2CHOH + H""", +) + +entry( + index = 318, + label = "CH3CHOH <=> CH3 + CH2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.2e+09, 's^-1'), n=1.18, Ea=(33987, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(5.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(21333, 'cal/mol'), T0=(1, 'K')), + alpha = 0.124, + T3 = (1, 'K'), + T1 = (1729, 'K'), + T2 = (50000, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH3 + CH2O""", +) + +entry( + index = 319, + label = "CH3CHOH + H <=> CH2CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+12, 'cm^3/(mol*s)'), + n = 0.2728, + Ea = (-334, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH2CHOH + H2""", +) + +entry( + index = 320, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+17, 'cm^3/(mol*s)'), + n = -1.166, + Ea = (284, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+17, 'cm^3/(mol*s)'), + n = -1.162, + Ea = (266, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -1.216, + Ea = (386, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -2.079, + Ea = (3148, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+23, 'cm^3/(mol*s)'), + n = -2.996, + Ea = (7954, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+20, 'cm^3/(mol*s)'), + n = -1.812, + Ea = (9448, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", +) + +entry( + index = 321, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e+17, 'cm^3/(mol*s)'), + n = -0.912, + Ea = (3081, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+17, 'cm^3/(mol*s)'), + n = -0.923, + Ea = (3116, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+17, 'cm^3/(mol*s)'), + n = -1.052, + Ea = (3509, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+20, 'cm^3/(mol*s)'), + n = -1.795, + Ea = (5893, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5e+24, 'cm^3/(mol*s)'), + n = -2.949, + Ea = (10754, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4e+23, 'cm^3/(mol*s)'), + n = -2.527, + Ea = (13637, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", +) + +entry( + index = 322, + label = "CH3CHOH + H <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0.021, Ea=(4442, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.4e+13, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (4476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.095, + Ea = (4790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -0.697, + Ea = (6677, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+20, 'cm^3/(mol*s)'), + n = -1.943, + Ea = (11331, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+21, 'cm^3/(mol*s)'), + n = -2.106, + Ea = (15269, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> C2H5 + OH""", +) + +entry( + index = 323, + label = "CH3CHOH + O <=> CH3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O <=> CH3CHO + OH""", +) + +entry( + index = 324, + label = "CH3CHOH + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + OH <=> CH3CHO + H2O""", +) + +entry( + index = 325, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", +) + +entry( + index = 326, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.638, + Ea = (839, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+18, 'cm^3/(mol*s)'), + n = -1.771, + Ea = (1120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8e+20, 'cm^3/(mol*s)'), + n = -2.429, + Ea = (3090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 327, + label = "CH3CHOH + O2 <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(510, 'cm^3/(mol*s)'), n=2.495, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(510, 'cm^3/(mol*s)'), n=2.496, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(530, 'cm^3/(mol*s)'), n=2.49, Ea=(-402, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(760, 'cm^3/(mol*s)'), n=2.45, Ea=(-296, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8900, 'cm^3/(mol*s)'), n=2.146, Ea=(470, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 1.699, + Ea = (2330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O2 <=> CH2CHOH + HO2""", +) + +entry( + index = 328, + label = "CH2CH2OH <=> CH2CHOH + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.0013, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.7e+15, 's^-1'), n=-1.92, Ea=(29383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+28, 's^-1'), n=-5.26, Ea=(35583, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.7e+27, 's^-1'), n=-4.44, Ea=(37205, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH <=> CH2CHOH + H""", +) + +entry( + index = 329, + label = "CH2CH2OH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+17, 'cm^3/(mol*s)'), + n = -1.184, + Ea = (335, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+17, 'cm^3/(mol*s)'), + n = -1.176, + Ea = (299, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+18, 'cm^3/(mol*s)'), + n = -1.461, + Ea = (1107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+22, 'cm^3/(mol*s)'), + n = -2.599, + Ea = (5235, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+23, 'cm^3/(mol*s)'), + n = -2.883, + Ea = (9307, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+16, 'cm^3/(mol*s)'), + n = -0.716, + Ea = (8767, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> C2H4 + H2O""", +) + +entry( + index = 330, + label = "CH2CH2OH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+17, 'cm^3/(mol*s)'), + n = -0.903, + Ea = (3024, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+17, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (3120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+18, 'cm^3/(mol*s)'), + n = -1.243, + Ea = (4062, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+22, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (7693, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+25, 'cm^3/(mol*s)'), + n = -3.1, + Ea = (12454, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.5e+20, 'cm^3/(mol*s)'), + n = -1.693, + Ea = (13429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> CH3 + CH2OH""", +) + +entry( + index = 331, + label = "CH2CH2OH + H <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = 0.05139, + Ea = (4302, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+13, 'cm^3/(mol*s)'), + n = 0.02101, + Ea = (4392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+14, 'cm^3/(mol*s)'), + n = -0.21686, + Ea = (5113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.15762, + Ea = (8193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+22, 'cm^3/(mol*s)'), + n = -2.27331, + Ea = (13261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+19, 'cm^3/(mol*s)'), + n = -1.50969, + Ea = (15534, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> C2H5 + OH""", +) + +entry( + index = 332, + label = "CH2CH2OH + H <=> CH3CH2OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> CH3CH2OH""", +) + +entry( + index = 333, + label = "CH2CH2OH + O <=> CH2O + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O <=> CH2O + CH2OH""", +) + +entry( + index = 334, + label = "CH2CH2OH + OH <=> CH2CHOH + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2926e+19, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (272.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2184e+19, 'cm^3/(mol*s)'), + n = -1.9533, + Ea = (238.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1052e+19, 'cm^3/(mol*s)'), + n = -2.1007, + Ea = (625.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9406e+22, 'cm^3/(mol*s)'), + n = -2.9892, + Ea = (3862.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7926e+24, 'cm^3/(mol*s)'), + n = -3.3287, + Ea = (7748.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6961e+18, 'cm^3/(mol*s)'), + n = -1.5805, + Ea = (7999.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + OH <=> CH2CHOH + H2O""", +) + +entry( + index = 335, + label = "CH2CH2OH + HO2 <=> CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + HO2 <=> CH3CH2OH + O2""", +) + +entry( + index = 336, + label = "CH2CH2OH + HO2 => CH2OH + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + HO2 => CH2OH + CH2O + OH""", +) + +entry( + index = 337, + label = "CH2CH2OH + O2 <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+53, 'cm^3/(mol*s)'), + n = -11.88, + Ea = (35927, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+10, 'cm^3/(mol*s)'), + n = -0.15, + Ea = (-791, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=-0.79, Ea=(877, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.8e+61, 'cm^3/(mol*s)'), + n = -14.17, + Ea = (43492, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = -0.88, + Ea = (3074, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.4e+20, 'cm^3/(mol*s)'), + n = -2.85, + Ea = (8516, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+30, 'cm^3/(mol*s)'), + n = -5.51, + Ea = (16616, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> CH2CHOH + HO2""", +) + +entry( + index = 338, + label = "CH2CH2OH + O2 <=> HOCH2CH2OO", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+44, 'cm^3/(mol*s)'), + n = -11.15, + Ea = (5523, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+42, 'cm^3/(mol*s)'), + n = -10.34, + Ea = (5913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+38, 'cm^3/(mol*s)'), + n = -8.77, + Ea = (5859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+32, 'cm^3/(mol*s)'), + n = -6.58, + Ea = (5046, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+26, 'cm^3/(mol*s)'), + n = -4.46, + Ea = (3940, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> HOCH2CH2OO""", +) + +entry( + index = 339, + label = "CH2CH2OH + O2 <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.6e+22, 'cm^3/(mol*s)'), + n = -3.95, + Ea = (1210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+24, 'cm^3/(mol*s)'), + n = -4.31, + Ea = (2664, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+24, 'cm^3/(mol*s)'), + n = -4.36, + Ea = (4396, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+25, 'cm^3/(mol*s)'), n=-4.5, Ea=(6763, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.2e+29, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (11323, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> CH2O + CH2O + OH""", +) + +entry( + index = 340, + label = "CH3CH2O <=> CH3 + CH2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.3e+10, 's^-1'), n=0.93, Ea=(17098, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.7e+25, 'cm^3/(mol*s)'), + n = 0.93, + Ea = (16532, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.426, + T3 = (0.3, 'K'), + T1 = (2278, 'K'), + T2 = (100000, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", +) + +entry( + index = 341, + label = "CH3CHO + H <=> CH3CH2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (4.6e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (7090, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH3CH2O""", +) + +entry( + index = 342, + label = "CH3CH2O + H <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius( + A = (2.6e+18, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (5128, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius(A=(3e+11, 'cm^6/(mol^2*s)'), n=0.893, Ea=(17, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH2OH + CH3""", +) + +entry( + index = 343, + label = "CH3CH2O + H <=> CH3CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+09, 'cm^3/(mol*s)'), n=1.15, Ea=(673, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH3CHO + H2""", +) + +entry( + index = 344, + label = "CH3CH2O + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + OH <=> CH3CHO + H2O""", +) + +entry( + index = 345, + label = "CH3CH2O + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(645, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 346, + label = "CH3CH2O + CO <=> C2H5 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+25, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (9080, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", +) + +entry( + index = 347, + label = "CH3CHO <=> CH3 + HCO", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.7e+22, 's^-1'), n=-1.74, Ea=(86355, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.1e+59, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (95912, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.18, + T3 = (462, 'K'), + T1 = (167730, 'K'), + T2 = (1.58e+06, 'K'), + efficiencies = {'C': 4.23, 'O=C=O': 2.86, 'CC': 4.23, 'O': 8.57, '[H][H]': 2.86, 'N#N': 1.43, '[C-]#[O+]': 2.14}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH3 + HCO""", +) + +entry( + index = 348, + label = "CH3CHO <=> CH2CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+44, 's^-1'), n=-10.07, Ea=(87428, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.4e+44, 's^-1'), n=-10.05, Ea=(88422, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+44, 's^-1'), n=-9.77, Ea=(90905, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+45, 's^-1'), n=-9.55, Ea=(94879, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH2CO + H2""", +) + +entry( + index = 349, + label = "CH3CHO <=> CH4 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.1e+45, 's^-1'), n=-9.85, Ea=(89018, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+45, 's^-1'), n=-9.65, Ea=(87925, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+45, 's^-1'), n=-9.43, Ea=(89415, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+45, 's^-1'), n=-9.1, Ea=(92793, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH4 + CO""", +) + +entry( + index = 350, + label = "CH3CHO <=> CH2CHOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.3e+45, 's^-1'), n=-10.04, Ea=(78785, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+45, 's^-1'), n=-9.86, Ea=(78884, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+46, 's^-1'), n=-9.76, Ea=(81964, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+45, 's^-1'), n=-9.35, Ea=(84645, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH2CHOH""", +) + +entry( + index = 351, + label = "CH3CHO + H <=> CH3CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", +) + +entry( + index = 352, + label = "CH3CHO + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH2CHO + H2""", +) + +entry( + index = 353, + label = "CH3CHO + O <=> CH3CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", +) + +entry( + index = 354, + label = "CH3CHO + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(90000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O <=> CH2CHO + OH""", +) + +entry( + index = 355, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", +) + +entry( + index = 356, + label = "CH3CHO + OH <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + OH <=> CH2CHO + H2O""", +) + +entry( + index = 357, + label = "CH3CHO + HO2 <=> CH3CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + HO2 <=> CH3CO + H2O2""", +) + +entry( + index = 358, + label = "CH3CHO + HO2 <=> CH2CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + HO2 <=> CH2CHO + H2O2""", +) + +entry( + index = 359, + label = "CH3CHO + O2 <=> CH3CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", +) + +entry( + index = 360, + label = "CH3CHO + O2 <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + O2 <=> CH2CHO + HO2""", +) + +entry( + index = 361, + label = "CH3CHO + CH3 <=> CH3CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1629, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", +) + +entry( + index = 362, + label = "CH3CHO + CH3 <=> CH2CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3 <=> CH2CHO + CH4""", +) + +entry( + index = 363, + label = "CH3CHO + CH3O <=> CH3CO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(2981, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3O <=> CH3CO + CH3OH""", +) + +entry( + index = 364, + label = "CH3CHO + CH3O <=> CH2CHO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3O <=> CH2CHO + CH3OH""", +) + +entry( + index = 365, + label = "CH3CHO + CH3OO <=> CH3CO + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3OO <=> CH3CO + CH3OOH""", +) + +entry( + index = 366, + label = "CH3CHO + CH3OO <=> CH2CHO + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3OO <=> CH2CHO + CH3OOH""", +) + +entry( + index = 367, + label = "cC2H4O <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 's^-1'), n=0.2, Ea=(71780, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH2CHO + H""", +) + +entry( + index = 368, + label = "cC2H4O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 's^-1'), n=0.4, Ea=(61880, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3 + HCO""", +) + +entry( + index = 369, + label = "cC2H4O <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 's^-1'), n=0.25, Ea=(65310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3CO + H""", +) + +entry( + index = 370, + label = "cC2H4O <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+12, 's^-1'), n=-0.2, Ea=(63030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH2CO + H2""", +) + +entry( + index = 371, + label = "cC2H4O <=> CH3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 's^-1'), n=-0.75, Ea=(46424, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3CHO""", +) + +entry( + index = 372, + label = "cC2H4O <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+12, 's^-1'), n=0.06, Ea=(69530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> C2H2 + H2O""", +) + +entry( + index = 373, + label = "cC2H4O + H <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(10950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> CH3CHO + H""", +) + +entry( + index = 374, + label = "cC2H4O + H <=> cC2H3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(8310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> cC2H3O + H2""", +) + +entry( + index = 375, + label = "cC2H4O + H <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+09, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> C2H3 + H2O""", +) + +entry( + index = 376, + label = "cC2H4O + H <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> C2H4 + OH""", +) + +entry( + index = 377, + label = "cC2H4O + O <=> cC2H3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(5250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + O <=> cC2H3O + OH""", +) + +entry( + index = 378, + label = "cC2H4O + OH <=> cC2H3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(3610, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + OH <=> cC2H3O + H2O""", +) + +entry( + index = 379, + label = "cC2H4O + HO2 <=> cC2H3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + HO2 <=> cC2H3O + H2O2""", +) + +entry( + index = 380, + label = "cC2H4O + O2 <=> cC2H3O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(61500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + O2 <=> cC2H3O + HO2""", +) + +entry( + index = 381, + label = "cC2H4O + CH3 <=> cC2H3O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + CH3 <=> cC2H3O + CH4""", +) + +entry( + index = 382, + label = "CH2CHOH + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1500, 'cm^3/(mol*s)'), n=3.077, Ea=(7230, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + H <=> CH2CHO + H2""", +) + +entry( + index = 383, + label = "CH2CHOH + H <=> CHCHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 2.03, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + H <=> CHCHOH + H2""", +) + +entry( + index = 384, + label = "CH2CHOH + O <=> CH2OH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2OH + HCO""", +) + +entry( + index = 385, + label = "CH2CHOH + O <=> CH2OH + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2OH + H + CO""", +) + +entry( + index = 386, + label = "CH2CHOH + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+07, 'cm^3/(mol*s)'), n=2, Ea=(4400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2CHO + OH""", +) + +entry( + index = 387, + label = "CH2CHOH + OH <=> CHCHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + OH <=> CHCHOH + H2O""", +) + +entry( + index = 388, + label = "CH2CHOH + OH <=> CH2CHO + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2372, 'cm^3/(mol*s)'), + n = 2.82, + Ea = (-691.48, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.905e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-303.17, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + OH <=> CH2CHO + H2O""", +) + +entry( + index = 389, + label = "CH2CHOH + HO2 <=> CH2CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + HO2 <=> CH2CHO + H2O2""", +) + +entry( + index = 390, + label = "CH2CHOH + HO2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=1.67, Ea=(6810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + HO2 <=> CH3CHO + HO2""", +) + +entry( + index = 391, + label = "CH2CHOH + O2 => CH2O + HCO + OH", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (39000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.095e+17, 'cm^3/(mol*s)'), + n = -0.673, + Ea = (58927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O2 => CH2O + HCO + OH""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 392, +# label = "CH2CHOH + O2 => CH2O + H + CO + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius( +# A = (2.095e+17, 'cm^3/(mol*s)'), +# n = -0.673, +# Ea = (58927.3, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# shortDesc = u"""The chemkin file reaction is CH2CHOH + O2 => CH2O + H + CO + OH""", +#) + +entry( + index = 393, + label = "CHCHOH <=> HCCOH + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.4e+29, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+31, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+32, 's^-1'), n=-6.168, Ea=(52239, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CHCHOH <=> HCCOH + H""", +) + +entry( + index = 394, + label = "CHCHOH + H <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + H <=> CH2CHO + H""", +) + +entry( + index = 395, + label = "CHCHOH + H <=> HCCOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + H <=> HCCOH + H2""", +) + +entry( + index = 396, + label = "CHCHOH + O <=> OCHCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + O <=> OCHCHO + H""", +) + +entry( + index = 397, + label = "CHCHOH + OH <=> HCCOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + OH <=> HCCOH + H2O""", +) + +entry( + index = 398, + label = "CHCHOH + O2 <=> OCHCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-187, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> OCHCHO + OH""", +) + +entry( + index = 399, + label = "CHCHOH + O2 <=> HOCHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.848e+14, 'cm^3/(mol*s)'), + n = -0.586, + Ea = (1237.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> HOCHO + HCO""", +) + +entry( + index = 400, + label = "CHCHOH + O2 <=> HOCHO + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.112e+22, 'cm^3/(mol*s)'), + n = -2.498, + Ea = (20265.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> HOCHO + H + CO""", +) + +entry( + index = 401, + label = "CHCHOH + CH2O <=> CH2CHOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.549e+11, 'cm^3/(mol*s)'), + n = 0.413, + Ea = (8163.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.117e+13, 'cm^3/(mol*s)'), + n = -0.005, + Ea = (14641.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH2O <=> CH2CHOH + HCO""", +) + +entry( + index = 402, + label = "CHCHOH + CH2O <=> CH2CHOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.232e+13, 'cm^3/(mol*s)'), + n = 0.337, + Ea = (25787.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH2O <=> CH2CHOH + H + CO""", +) + +entry( + index = 403, + label = "CHCHOH + HCO <=> CH2CHOH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + HCO <=> CH2CHOH + CO""", +) + +entry( + index = 404, + label = "CHCHOH + CH3 <=> HCCOH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH3 <=> HCCOH + CH4""", +) + +entry( + index = 405, + label = "cC2H3O <=> CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH2CHO""", +) + +entry( + index = 406, + label = "cC2H3O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH2CO + H""", +) + +entry( + index = 407, + label = "cC2H3O <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+12, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH3 + CO""", +) + +entry( + index = 408, + label = "CH3CO <=> CH3 + CO", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.9e+14, 's^-1'), n=-1.97, Ea=(14585, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+15, 's^-1'), n=-2, Ea=(14805, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+16, 's^-1'), n=-2.09, Ea=(15197, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+18, 's^-1'), n=-2.52, Ea=(16436, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.2e+19, 's^-1'), n=-2.55, Ea=(17263, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+20, 's^-1'), n=-2.32, Ea=(18012, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO <=> CH3 + CO""", +) + +entry( + index = 409, + label = "CH2CO + H <=> CH3CO", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (2.3e+08, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (2627, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CH3CO""", +) + +entry( + index = 410, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.257e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", +) + +entry( + index = 411, + label = "CH3CO + H <=> CH3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.257e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH3 + H + CO""", +) + +entry( + index = 412, + label = "CH3CO + H <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH2CO + H2""", +) + +entry( + index = 413, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", +) + +entry( + index = 414, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", +) + +entry( + index = 415, + label = "CH3CO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + OH <=> CH2CO + H2O""", +) + +entry( + index = 416, + label = "CH3CO + O2 <=> CH3C(O)OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+31, 'cm^3/(mol*s)'), + n = -4.769, + Ea = (2188, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+34, 'cm^3/(mol*s)'), + n = -7.21, + Ea = (6060, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+31, 'cm^3/(mol*s)'), + n = -6.087, + Ea = (6541, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH3C(O)OO""", +) + +entry( + index = 417, + label = "CH3CO + O2 <=> CH2CO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+08, 'cm^3/(mol*s)'), + n = 1.986, + Ea = (228, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+10, 'cm^3/(mol*s)'), + n = 0.544, + Ea = (3721, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.7e+13, 'cm^3/(mol*s)'), + n = -0.335, + Ea = (7510, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH2CO + HO2""", +) + +entry( + index = 418, + label = "CH3CO + O2 <=> CH2O + CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.1e+22, 'cm^3/(mol*s)'), + n = -3.524, + Ea = (3255, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+23, 'cm^3/(mol*s)'), + n = -3.712, + Ea = (5895, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.8e+22, 'cm^3/(mol*s)'), + n = -3.303, + Ea = (8598, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 419, + label = "CH3CO + CH3 <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3 <=> C2H6 + CO""", +) + +entry( + index = 420, + label = "CH3CO + CH3 <=> CH2CO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3 <=> CH2CO + CH4""", +) + +entry( + index = 421, + label = "CH3CO + CH3OO <=> CH3 + CO2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3OO <=> CH3 + CO2 + CH3O""", +) + +entry( + index = 422, + label = "CH2CHO <=> CH2CO + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.4e+25, 's^-1'), n=-4.8, Ea=(43424, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+30, 's^-1'), n=-5.86, Ea=(46114, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+34, 's^-1'), n=-6.57, Ea=(49454, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+36, 's^-1'), n=-6.92, Ea=(52979, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+36, 's^-1'), n=-6.48, Ea=(55191, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO <=> CH2CO + H""", +) + +entry( + index = 423, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+30, 's^-1'), n=-6.07, Ea=(41332, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+31, 's^-1'), n=-6.27, Ea=(42478, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.4e+32, 's^-1'), n=-6.57, Ea=(44282, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+34, 's^-1'), n=-6.87, Ea=(47191, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+35, 's^-1'), n=-6.76, Ea=(49548, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+33, 's^-1'), n=-5.97, Ea=(50448, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO <=> CH3 + CO""", +) + +entry( + index = 424, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+17, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (3120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.137e+27, 'cm^3/(mol*s)'), + n = -3.408, + Ea = (23047.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.5e+18, 'cm^3/(mol*s)'), + n = -1.243, + Ea = (4062, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.496e+28, 'cm^3/(mol*s)'), + n = -3.716, + Ea = (23989.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+22, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (7693, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.137e+32, 'cm^3/(mol*s)'), + n = -4.773, + Ea = (27620.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.8e+25, 'cm^3/(mol*s)'), + n = -3.1, + Ea = (12454, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.676e+35, 'cm^3/(mol*s)'), + n = -5.573, + Ea = (32381.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.5e+20, 'cm^3/(mol*s)'), + n = -1.693, + Ea = (13429, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.489e+30, 'cm^3/(mol*s)'), + n = -4.166, + Ea = (33356.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", +) + +entry( + index = 425, + label = "CH2CHO + H <=> CH3 + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.137e+27, 'cm^3/(mol*s)'), + n = -3.408, + Ea = (23047.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.496e+28, 'cm^3/(mol*s)'), + n = -3.716, + Ea = (23989.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.137e+32, 'cm^3/(mol*s)'), + n = -4.773, + Ea = (27620.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.676e+35, 'cm^3/(mol*s)'), + n = -5.573, + Ea = (32381.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.489e+30, 'cm^3/(mol*s)'), + n = -4.166, + Ea = (33356.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3 + H + CO""", +) + +entry( + index = 426, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = 0.05139, + Ea = (4301, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+13, 'cm^3/(mol*s)'), + n = 0.02101, + Ea = (4392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+14, 'cm^3/(mol*s)'), + n = -0.21686, + Ea = (5113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.15762, + Ea = (8193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+22, 'cm^3/(mol*s)'), + n = -2.27331, + Ea = (13261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+19, 'cm^3/(mol*s)'), + n = -1.50969, + Ea = (15534, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", +) + +entry( + index = 427, + label = "CH2CHO + O <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + O <=> CH2O + HCO""", +) + +entry( + index = 428, + label = "CH2CHO + O <=> CH2O + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + O <=> CH2O + H + CO""", +) + +entry( + index = 429, + label = "CH2CHO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", +) + +entry( + index = 430, + label = "CH2CHO + OH <=> CH2OH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-5.986e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2OH + HCO""", +) + +entry( + index = 431, + label = "CH2CHO + OH <=> CH2OH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.986e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2OH + H + CO""", +) + +entry( + index = 432, + label = "CH2CHO + HO2 <=> CH2O + HCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + HO2 <=> CH2O + HCO + OH""", +) + +entry( + index = 433, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 434, + label = "CH2CHO + CH2 <=> C2H4 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH2 <=> C2H4 + HCO""", +) + +entry( + index = 435, + label = "CH2CHO + CH2 <=> C2H4 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH2 <=> C2H4 + H + CO""", +) + +entry( + index = 436, + label = "CH2CHO + CH <=> C2H3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-5.986e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH <=> C2H3 + HCO""", +) + +entry( + index = 437, + label = "CH2CHO + CH <=> C2H3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.986e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH <=> C2H3 + H + CO""", +) + +entry( + index = 438, + label = "CHCHO + H <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHO + H <=> CH2CO + H""", +) + +entry( + index = 439, + label = "CHCHO + O2 <=> CO2 + H + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 0.9929, + Ea = (-269, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHO + O2 <=> CO2 + H + HCO""", +) + +entry( + index = 440, + label = "CHCHO + O2 <=> OCHCHO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+06, 'cm^3/(mol*s)'), + n = 2.4202, + Ea = (1604, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHO + O2 <=> OCHCHO + O""", +) + +entry( + index = 441, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(4510, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.69e+33, 'cm^6/(mol^2*s)'), + n = -5.11, + Ea = (7095, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5907, + T3 = (275, 'K'), + T1 = (1226, 'K'), + T2 = (5185, 'K'), + efficiencies = {'O': 6, 'N#N': 1, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 442, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+08, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CH3 + CO""", +) + +entry( + index = 443, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> HCCO + H2""", +) + +entry( + index = 444, + label = "CH2CO + O <=> CO2 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1350, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + O <=> CO2 + CH2""", +) + +entry( + index = 445, + label = "CH2CO + OH <=> CH2OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> CH2OH + CO""", +) + +entry( + index = 446, + label = "CH2CO + OH <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> CH3 + CO2""", +) + +entry( + index = 447, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", +) + +entry( + index = 448, + label = "CH2CO + CH2(S) <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + CH2(S) <=> C2H4 + CO""", +) + +entry( + index = 449, + label = "HCCOH + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCOH + H <=> HCCO + H2""", +) + +entry( + index = 450, + label = "HCCOH + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCOH + OH <=> HCCO + H2O""", +) + +entry( + index = 451, + label = "CH + CO <=> HCCO", + degeneracy = 1, + elementary_high_p = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.7e+28, 'cm^6/(mol^2*s)'), + n = -3.74, + Ea = (1936, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5757, + T3 = (237, 'K'), + T1 = (1652, 'K'), + T2 = (5069, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 452, + label = "HCCO + H <=> CH2(S) + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + H <=> CH2(S) + CO""", +) + +entry( + index = 453, + label = "HCCO + O <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + O <=> CO + CO + H""", +) + +entry( + index = 454, + label = "HCCO + OH <=> C2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(14390, 'cm^3/(mol*s)'), n=2.65, Ea=(1472, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> C2O + H2O""", +) + +entry( + index = 455, + label = "HCCO + OH <=> CH2CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.265e+06, 'cm^3/(mol*s)'), + n = 1.99, + Ea = (11280, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CH2CO + O""", +) + +entry( + index = 456, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.032e+16, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (659.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.694e+19, 'cm^3/(mol*s)'), + n = -1.792, + Ea = (5994.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.143e+18, 'cm^3/(mol*s)'), + n = -1.392, + Ea = (1395.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.49e+22, 'cm^3/(mol*s)'), + n = -2.475, + Ea = (9162.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.224e+18, 'cm^3/(mol*s)'), + n = -1.523, + Ea = (1626.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.261e+24, 'cm^3/(mol*s)'), + n = -2.902, + Ea = (10522.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> HCOH + CO""", +) + +entry( + index = 457, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (2.873e+12, 'cm^3/(mol*s)'), + n = 0.37, + Ea = (-24, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> HCOH + CO""", +) + +entry( + index = 458, + label = "HCCO + OH <=> CH2O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.187e+21, 'cm^3/(mol*s)'), + n = -2.459, + Ea = (2527.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+08, 'cm^3/(mol*s)'), n=0.11, Ea=(52, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CH2O + CO""", +) + +entry( + index = 459, + label = "HCCO + OH <=> OCHCO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.632e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (845, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.632e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (845, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.638e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (849, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.963e+08, 'cm^3/(mol*s)'), + n = 1.4, + Ea = (917, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.19e+08, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1531, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> OCHCO + H""", +) + +entry( + index = 460, + label = "HCCO + OH <=> CO2 + CH2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.698e+15, 'cm^3/(mol*s)'), + n = -1.19, + Ea = (-521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-7.407e+17, 'cm^3/(mol*s)'), + n = -1.92, + Ea = (1686, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.292e+27, 'cm^3/(mol*s)'), + n = -5.023, + Ea = (2468, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.116e+21, 'cm^3/(mol*s)'), + n = -2.28, + Ea = (16960.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.974e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (363, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.577e+19, 'cm^3/(mol*s)'), + n = -1.64, + Ea = (3539, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.018e+19, 'cm^3/(mol*s)'), + n = -2.08, + Ea = (44, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.397e+19, 'cm^3/(mol*s)'), + n = -2.12, + Ea = (88, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.106e+19, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (824, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.789e+20, 'cm^3/(mol*s)'), + n = -2.34, + Ea = (2421, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CO2 + CH2""", +) + +entry( + index = 461, + label = "HCCO + O2 <=> CO2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+12, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> CO2 + CO + H""", +) + +entry( + index = 462, + label = "HCCO + O2 <=> CO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (1020, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> CO + CO + OH""", +) + +entry( + index = 463, + label = "HCCO + O2 <=> HCO + CO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.317e+12, 'cm^3/(mol*s)'), + n = 0.217, + Ea = (23467.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> HCO + CO + O""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 464, +# label = "HCCO + O2 <=> H + CO + CO + O", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1.317e+12, 'cm^3/(mol*s)'), +# n = 0.217, +# Ea = (23467.3, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> H + CO + CO + O""", +#) + +entry( + index = 465, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", +) + +entry( + index = 466, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", +) + +entry( + index = 467, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", +) + +entry( + index = 468, + label = "C2O <=> C + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=0, Ea=(44200, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2O <=> C + CO""", +) + +entry( + index = 469, + label = "C2O + H <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + H <=> CH + CO""", +) + +entry( + index = 470, + label = "C2O + O <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O <=> CO + CO""", +) + +entry( + index = 471, + label = "C2O + OH <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + OH <=> CO + CO + H""", +) + +entry( + index = 472, + label = "C2O + O2 <=> CO + CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O2 <=> CO + CO + O""", +) + +entry( + index = 473, + label = "C2O + O2 <=> CO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O2 <=> CO + CO2""", +) + +entry( + index = 474, + label = "C2O + C <=> CO + C2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + C <=> CO + C2""", +) + +entry( + index = 475, + label = "CH3CH2OOH <=> CH3CH2O + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.05e+58, 's^-1'), n=-14.05, Ea=(54131, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.26e+52, 's^-1'), n=-11.91, Ea=(53378, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.38e+33, 's^-1'), n=-5.27, Ea=(48696, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH <=> CH3CH2O + OH""", +) + +entry( + index = 476, + label = "CH3CH2OOH + H <=> CH3CHOOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CHOOH + H2""", +) + +entry( + index = 477, + label = "CH3CH2OOH + H <=> CH3CH2OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CH2OO + H2""", +) + +entry( + index = 478, + label = "CH3CH2OOH + H <=> CH3CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CH2O + H2O""", +) + +entry( + index = 479, + label = "CH3CH2OOH + O <=> CH3CHOOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + O <=> CH3CHOOH + OH""", +) + +entry( + index = 480, + label = "CH3CH2OOH + O <=> CH3CH2OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + O <=> CH3CH2OO + OH""", +) + +entry( + index = 481, + label = "CH3CH2OOH + OH <=> CH3CHOOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + OH <=> CH3CHOOH + H2O""", +) + +entry( + index = 482, + label = "CH3CH2OOH + OH <=> CH3CH2OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + OH <=> CH3CH2OO + H2O""", +) + +entry( + index = 483, + label = "CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2""", +) + +entry( + index = 484, + label = "CH3CHOOH <=> CH3CHO + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.5e+12, 's^-1'), n=-0.947, Ea=(979, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+13, 's^-1'), n=-0.947, Ea=(980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.75e+14, 's^-1'), n=-1.012, Ea=(1068, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOOH <=> CH3CHO + OH""", +) + +entry( + index = 485, + label = "CH3CH2OO <=> CH2CH2OOH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.29e+08, 's^-1'), n=-0.97, Ea=(22110, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.77e+07, 's^-1'), n=-0.52, Ea=(21990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(351000, 's^-1'), n=0.16, Ea=(21700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1580, 's^-1'), n=0.99, Ea=(21290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.651, 's^-1'), n=2.17, Ea=(20650, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(430, 's^-1'), n=1.31, Ea=(21600, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.00732, 's^-1'), n=2.96, Ea=(20660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.79e-08, 's^-1'), n=4.77, Ea=(19590, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.38e-08, 's^-1'), n=4.78, Ea=(20030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.17e-08, 's^-1'), n=4.87, Ea=(20420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.27e-14, 's^-1'), n=7.09, Ea=(18990, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO <=> CH2CH2OOH""", +) + +entry( + index = 486, + label = "CH3CH2OO + H <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + H <=> CH3CH2O + OH""", +) + +entry( + index = 487, + label = "CH3CH2OO + O <=> CH3CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + O <=> CH3CH2O + O2""", +) + +entry( + index = 488, + label = "CH3CH2OO + OH <=> CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + OH <=> CH3CH2OH + O2""", +) + +entry( + index = 489, + label = "CH3CH2OO + HO2 <=> CH3CH2OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + HO2 <=> CH3CH2OOH + O2""", +) + +entry( + index = 490, + label = "CH3CH2OO + CO <=> CH3CH2O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CO <=> CH3CH2O + CO2""", +) + +entry( + index = 491, + label = "CH3CH2OO + CH3 <=> CH3CH2O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3 <=> CH3CH2O + CH3O""", +) + +entry( + index = 492, + label = "CH3CH2OO + CH4 <=> CH3CH2OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH4 <=> CH3CH2OOH + CH3""", +) + +entry( + index = 493, + label = "CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH""", +) + +entry( + index = 494, + label = "CH3CH2OO + CH2O <=> CH3CH2OOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH2O <=> CH3CH2OOH + HCO""", +) + +entry( + index = 495, + label = "CH3CH2OO + CH2O <=> CH3CH2OOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH2O <=> CH3CH2OOH + H + CO""", +) + +entry( + index = 496, + label = "CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O""", +) + +entry( + index = 497, + label = "CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5""", +) + +entry( + index = 498, + label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+19, 'cm^3/(mol*s)'), + n = -2.2, + Ea = (14030, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO""", +) + +entry( + index = 499, + label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+11, 'cm^3/(mol*s)'), + n = 0.4, + Ea = (14864, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO""", +) + +entry( + index = 500, + label = "CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -0.27, + Ea = (408, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2""", +) + +entry( + index = 501, + label = "CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+09, 'cm^3/(mol*s)'), n=0, Ea=(-850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2""", +) + +entry( + index = 502, + label = "CH2CH2OOH <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3.342e+27, 's^-1'), n=-6.117, Ea=(15373.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.361e+28, 's^-1'), n=-5.83, Ea=(17202.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.689e+32, 's^-1'), n=-6.633, Ea=(20310.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.544e+35, 's^-1'), n=-7.331, Ea=(23906.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.672e+10, 's^-1'), n=0.637, Ea=(15974.2, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OOH <=> cC2H4O + OH""", +) + +entry( + index = 503, + label = "CH2CHOOH <=> CH2CHO + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([1, 10, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+35, 's^-1'), n=-6.7, Ea=(47450, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+28, 's^-1'), n=-4.15, Ea=(46190, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.22e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOOH <=> CH2CHO + OH""", +) + +entry( + index = 504, + label = "CH2CHOOH + H <=> CH2CHOO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + H <=> CH2CHOO + H2""", +) + +entry( + index = 505, + label = "CH2CHOOH + H <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + H <=> CH2CHO + H2O""", +) + +entry( + index = 506, + label = "CH2CHOOH + O <=> CH2CHOO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + O <=> CH2CHOO + OH""", +) + +entry( + index = 507, + label = "CH2CHOOH + OH <=> CH2CHOO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + OH <=> CH2CHOO + H2O""", +) + +entry( + index = 508, + label = "CH2CHOOH + HO2 <=> CH2CHOO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + HO2 <=> CH2CHOO + H2O2""", +) + +entry( + index = 509, + label = "CH2CHOO <=> CHCHO + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.64e+49, 's^-1'), n=-12.13, Ea=(67420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.17e+56, 's^-1'), n=-14.81, Ea=(60700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.44e+36, 's^-1'), n=-9.92, Ea=(41220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e+40, 's^-1'), n=-9.39, Ea=(50420, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.18e+40, 's^-1'), n=-10.53, Ea=(43670, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.61e+43, 's^-1'), n=-9.99, Ea=(50290, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.79e+46, 's^-1'), n=-10.72, Ea=(51900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.33e+124, 's^-1'), n=-36.77, Ea=(70100, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.6e+49, 's^-1'), n=-11.24, Ea=(54150, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.88e+103, 's^-1'), n=-29.49, Ea=(65410, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.38e+51, 's^-1'), n=-11.64, Ea=(56980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.96e+86, 's^-1'), n=-23.81, Ea=(62170, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2e+54, 's^-1'), n=-12.22, Ea=(61840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.51e+57, 's^-1'), n=-13.94, Ea=(55390, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.54e+195, 's^-1'), n=-52.27, Ea=(163500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.79e+34, 's^-1'), n=-6.4, Ea=(50000, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CHCHO + OH""", +) + +entry( + index = 510, + label = "CH2CHOO <=> CH2CHO + O", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.7e+180, 's^-1'), n=-48.19, Ea=(169300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.47e+30, 's^-1'), n=-6.64, Ea=(41110, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+38, 's^-1'), n=-8.69, Ea=(42770, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.65e-12, 's^-1'), n=5.96, Ea=(22890, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.57e+47, 's^-1'), n=-11.21, Ea=(47050, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.95e+22, 's^-1'), n=-3.71, Ea=(36270, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.62e+81, 's^-1'), n=-21.28, Ea=(65080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+33, 's^-1'), n=-6.62, Ea=(41280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.86e+68, 's^-1'), n=-16.83, Ea=(60680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.37e+31, 's^-1'), n=-5.96, Ea=(41260, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.02e+55, 's^-1'), n=-12.69, Ea=(55840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+29, 's^-1'), n=-5.1, Ea=(40710, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.11e+53, 's^-1'), n=-11.79, Ea=(56690, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.66e+27, 's^-1'), n=-4.5, Ea=(40530, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.3e+48, 's^-1'), n=-10.31, Ea=(56090, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.99e+25, 's^-1'), n=-3.85, Ea=(40120, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2CHO + O""", +) + +entry( + index = 511, + label = "CH2CHOO <=> OCHCHO + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(6.41e+80, 's^-1'), n=-22.2, Ea=(51750, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e+28, 's^-1'), n=-6.01, Ea=(28740, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.31e+65, 's^-1'), n=-17.01, Ea=(48090, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+25, 's^-1'), n=-4.8, Ea=(28940, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.98e+51, 's^-1'), n=-12.62, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.91e+20, 's^-1'), n=-3.29, Ea=(27550, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.48e+44, 's^-1'), n=-10.12, Ea=(40790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.58e+19, 's^-1'), n=-2.82, Ea=(27620, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.26e+59, 's^-1'), n=-14.33, Ea=(51390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+22, 's^-1'), n=-3.54, Ea=(29980, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.93e+26, 's^-1'), n=-4.67, Ea=(34320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.51e+29, 's^-1'), n=-5.75, Ea=(34490, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.06e+33, 's^-1'), n=-6.38, Ea=(39520, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.14e+61, 's^-1'), n=-16.16, Ea=(43280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.3e+32, 's^-1'), n=-5.92, Ea=(40660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.14e+19, 's^-1'), n=-2.56, Ea=(29670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> OCHCHO + H""", +) + +entry( + index = 512, + label = "CH2CHOO <=> CH2CO + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.15e+47, 's^-1'), n=-12.28, Ea=(75330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(231, 's^-1'), n=-0.73, Ea=(25710, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.43e+09, 's^-1'), n=-2.06, Ea=(33720, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.83e-23, 's^-1'), n=7.84, Ea=(20190, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(60600, 's^-1'), n=0.17, Ea=(34220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.82e+63, 's^-1'), n=-20.44, Ea=(43420, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.51e+19, 's^-1'), n=-3.61, Ea=(43060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.18e+27, 's^-1'), n=-7.76, Ea=(37230, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.13e+33, 's^-1'), n=-7.39, Ea=(51610, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e-05, 's^-1'), n=3.47, Ea=(31560, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.44e+36, 's^-1'), n=-7.99, Ea=(54680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.106, 's^-1'), n=2.64, Ea=(34160, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.19e+37, 's^-1'), n=-7.8, Ea=(56460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(562, 's^-1'), n=1.7, Ea=(36450, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.08e+35, 's^-1'), n=-7.21, Ea=(57550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.11e+07, 's^-1'), n=0.52, Ea=(38670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2CO + OH""", +) + +entry( + index = 513, + label = "CH2CHOO <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.66e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.27e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.03e+66, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.08e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.82e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.45e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.64e+33, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.06e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.29e+171, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.35e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.03e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.18e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.85e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.7e+29, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(468, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2O + HCO""", +) + +entry( + index = 514, + label = "CH2CHOO <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.88e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.29e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.11e+67, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.85e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.26e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.37e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.02e+34, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.46e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+172, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.49e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.4e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.09e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.32e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.49e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.33e+30, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1090, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2O + H + CO""", +) + +entry( + index = 515, + label = "CH2CHOO <=> CO + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.2e+33, 's^-1'), n=-7.92, Ea=(31320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.31e+129, 's^-1'), n=-41.86, Ea=(45850, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.26e+98, 's^-1'), n=-27.09, Ea=(64060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.42e+28, 's^-1'), n=-5.99, Ea=(30540, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.8e+33, 's^-1'), n=-7.27, Ea=(33760, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.69e-50, 's^-1'), n=16.63, Ea=(-3900, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.83e+33, 's^-1'), n=-7.2, Ea=(35100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e-39, 's^-1'), n=13.61, Ea=(-1317, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.28e+79, 's^-1'), n=-19.61, Ea=(74870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.8e+86, 's^-1'), n=-23.08, Ea=(61010, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.07e+32, 's^-1'), n=-6.62, Ea=(37210, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1270, 's^-1'), n=1.44, Ea=(18660, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(6.86e+44, 's^-1'), n=-10.04, Ea=(47030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.97e+17, 's^-1'), n=-2.23, Ea=(28590, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(-10700, 's^-1'), n=1.33, Ea=(15620, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.16e-07, 's^-1'), n=4.81, Ea=(12010, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CO + CH3O""", +) + +entry( + index = 516, + label = "CH2CHOO <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.09e+33, 's^-1'), n=-7.95, Ea=(31290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+122, 's^-1'), n=-39.75, Ea=(43640, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.21e+118, 's^-1'), n=-33.13, Ea=(73790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.96e+29, 's^-1'), n=-6.29, Ea=(30920, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.56e+32, 's^-1'), n=-7.21, Ea=(33550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e-66, 's^-1'), n=21.37, Ea=(-11110, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.27e+33, 's^-1'), n=-7.22, Ea=(34990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.76e-47, 's^-1'), n=15.85, Ea=(-5283, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.49e-79, 's^-1'), n=25.01, Ea=(-21020, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.82e+32, 's^-1'), n=-6.8, Ea=(35690, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.16e+32, 's^-1'), n=-6.76, Ea=(37270, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.62, 's^-1'), n=2.1, Ea=(17170, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.01e+37, 's^-1'), n=-8.06, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.49e+14, 's^-1'), n=-1.58, Ea=(26470, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(-2510, 's^-1'), n=1.41, Ea=(14420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.05e-09, 's^-1'), n=5.14, Ea=(10480, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CO2 + CH3""", +) + +entry( + index = 517, + label = "CH2CHOO + H <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + H <=> CH2CHO + OH""", +) + +entry( + index = 518, + label = "CH2CHOO + O <=> CH2CHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-145, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + O <=> CH2CHO + O2""", +) + +entry( + index = 519, + label = "CH2CHOO + OH <=> CH2CHOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + OH <=> CH2CHOH + O2""", +) + +entry( + index = 520, + label = "CH2CHOO + OH <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + OH <=> CH2CHO + HO2""", +) + +entry( + index = 521, + label = "CH2CHOO + HO2 <=> CH2CHOOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + HO2 <=> CH2CHOOH + O2""", +) + +entry( + index = 522, + label = "CH2CHOO + CO <=> CH2CHO + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CO <=> CH2CHO + CO2""", +) + +entry( + index = 523, + label = "CH2CHOO + CH3 <=> CH2CHO + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH3 <=> CH2CHO + CH3O""", +) + +entry( + index = 524, + label = "CH2CHOO + CH4 <=> CH2CHOOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH4 <=> CH2CHOOH + CH3""", +) + +entry( + index = 525, + label = "CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH""", +) + +entry( + index = 526, + label = "CH2CHOO + CH2O <=> CH2CHOOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH2O <=> CH2CHOOH + HCO""", +) + +entry( + index = 527, + label = "CH2CHOO + CH2O <=> CH2CHOOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH2O <=> CH2CHOOH + H + CO""", +) + +entry( + index = 528, + label = "CH2CHOO + C2H6 <=> CH2CHOOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + C2H6 <=> CH2CHOOH + C2H5""", +) + +entry( + index = 529, + label = "OCHCHO <=> CH2O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(4.2e+53, 's^-1'), n=-12.5, Ea=(70845, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e+54, 's^-1'), n=-12.6, Ea=(73012, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+55, 's^-1'), n=-12.6, Ea=(73877, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.5e+55, 's^-1'), n=-12.6, Ea=(75869, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8e+55, 's^-1'), n=-12.6, Ea=(76713, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+56, 's^-1'), n=-12.2, Ea=(77643, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+56, 's^-1'), n=-12.6, Ea=(79964, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> CH2O + CO""", +) + +entry( + index = 530, + label = "OCHCHO <=> HCOH + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(8.4e+52, 's^-1'), n=-12.6, Ea=(72393, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.3e+54, 's^-1'), n=-12.9, Ea=(75113, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+55, 's^-1'), n=-13, Ea=(76257, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+57, 's^-1'), n=-13.2, Ea=(78851, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+57, 's^-1'), n=-13.2, Ea=(79754, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+57, 's^-1'), n=-12.9, Ea=(81161, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.7e+59, 's^-1'), n=-13.3, Ea=(83539, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> HCOH + CO""", +) + +entry( + index = 531, + label = "OCHCHO <=> CO + CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(6e+51, 's^-1'), n=-12.1, Ea=(71854, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+54, 's^-1'), n=-12.5, Ea=(74751, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+55, 's^-1'), n=-12.7, Ea=(76137, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+57, 's^-1'), n=-13, Ea=(78972, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.1e+57, 's^-1'), n=-13.1, Ea=(80147, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+57, 's^-1'), n=-12.9, Ea=(81871, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.4e+59, 's^-1'), n=-13.3, Ea=(84294, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> CO + CO + H2""", +) + +entry( + index = 532, + label = "OCHCHO <=> HCO + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(1e+42, 's^-1'), n=-9.7, Ea=(73534, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+48, 's^-1'), n=-11.1, Ea=(77462, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+51, 's^-1'), n=-11.6, Ea=(79111, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+55, 's^-1'), n=-12.5, Ea=(82774, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+57, 's^-1'), n=-12.8, Ea=(84321, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+59, 's^-1'), n=-13.1, Ea=(87258, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+60, 's^-1'), n=-13.3, Ea=(88993, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> HCO + HCO""", +) + +entry( + index = 533, + label = "OCHCHO + H <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(4300, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.232e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (24227.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + H <=> CH2O + HCO""", +) + +entry( + index = 534, + label = "OCHCHO + H <=> CH2O + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.232e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (24227.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + H <=> CH2O + H + CO""", +) + +entry( + index = 535, + label = "OCHCHO + O <=> OCHCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+11, 'cm^3/(mol*s)'), + n = 0.57, + Ea = (2760, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + O <=> OCHCO + OH""", +) + +entry( + index = 536, + label = "OCHCHO + OH <=> OCHCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + OH <=> OCHCO + H2O""", +) + +entry( + index = 537, + label = "OCHCHO + HO2 <=> HOCHO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00033, 'cm^3/(mol*s)'), + n = 3.995, + Ea = (300, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + HO2 <=> HOCHO + CO + OH""", +) + +entry( + index = 538, + label = "OCHCHO + HO2 <=> OCHCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + HO2 <=> OCHCO + H2O2""", +) + +entry( + index = 539, + label = "OCHCHO + O2 <=> OCHCO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + O2 <=> OCHCO + HO2""", +) + +entry( + index = 540, + label = "OCHCO <=> HCO + CO", + degeneracy = 1, + elementary_high_p = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+12, 's^-1'), n=0, Ea=(8610, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-7.988e+21, 's^-1'), + n = -2.359, + Ea = (27419.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+13, 's^-1'), n=0, Ea=(8665, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.275e+23, 's^-1'), + n = -2.473, + Ea = (28592.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.1e+14, 's^-1'), n=0, Ea=(8765, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+24, 's^-1'), + n = -2.473, + Ea = (28692.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+14, 's^-1'), n=0.133, Ea=(10140, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.391e+24, 's^-1'), + n = -2.419, + Ea = (30990.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO <=> HCO + CO""", +) + +entry( + index = 541, + label = "OCHCO <=> H + CO + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(7.988e+21, 's^-1'), n=-2.359, Ea=(27419.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.275e+23, 's^-1'), n=-2.473, Ea=(28592.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.454e+24, 's^-1'), n=-2.473, Ea=(28692.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.391e+24, 's^-1'), n=-2.419, Ea=(30990.9, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO <=> H + CO + CO""", +) + +entry( + index = 542, + label = "OCHCO + O2 <=> CO + CO2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1], 'atm'), + arrhenius = [ + Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(1540, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(1300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(2075, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO + O2 <=> CO + CO2 + OH""", +) + +entry( + index = 543, + label = "CH2O + OH <=> HOCH2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius( + A = (6.3e+06, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (4282, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> HOCH2O""", +) + +entry( + index = 544, + label = "HOCH2O <=> HOCHO + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2O <=> HOCHO + H""", +) + +entry( + index = 545, + label = "HOCHO <=> CO + H2O", + degeneracy = 1, + elementary_high_p = True, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(7.5e+14, 's^-1'), n=0, Ea=(68710, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(4.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(52980, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCHO <=> CO + H2O""", +) + +entry( + index = 546, + label = "HOCHO <=> CO2 + H2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(4.5e+13, 's^-1'), n=0, Ea=(68240, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.7e+15, 'cm^3/(mol*s)'), n=0, Ea=(51110, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCHO <=> CO2 + H2""", +) + +entry( + index = 547, + label = "HOCHO + H <=> HOCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(230, 'cm^3/(mol*s)'), n=3.272, Ea=(4858, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + H <=> HOCO + H2""", +) + +entry( + index = 548, + label = "HOCHO + H <=> OCHO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (420000, 'cm^3/(mol*s)'), + n = 2.255, + Ea = (14091, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + H <=> OCHO + H2""", +) + +entry( + index = 549, + label = "HOCHO + O <=> HOCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(51, 'cm^3/(mol*s)'), n=3.422, Ea=(4216, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + O <=> HOCO + OH""", +) + +entry( + index = 550, + label = "HOCHO + O <=> OCHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.103, + Ea = (9880, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + O <=> OCHO + OH""", +) + +entry( + index = 551, + label = "HOCHO + OH <=> HOCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e-06, 'cm^3/(mol*s)'), + n = 5.57, + Ea = (-2365, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + OH <=> HOCO + H2O""", +) + +entry( + index = 552, + label = "HOCHO + OH <=> OCHO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e-05, 'cm^3/(mol*s)'), + n = 4.91, + Ea = (-5067, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + OH <=> OCHO + H2O""", +) + +entry( + index = 553, + label = "HOCHO + HO2 <=> HOCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.47, 'cm^3/(mol*s)'), n=3.975, Ea=(16787, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + HO2 <=> HOCO + H2O2""", +) + +entry( + index = 554, + label = "HOCHO + HO2 <=> OCHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(39, 'cm^3/(mol*s)'), n=3.08, Ea=(25206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + HO2 <=> OCHO + H2O2""", +) + +entry( + index = 555, + label = "HOCO + HO2 <=> HOCHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + HO2 <=> HOCHO + O2""", +) + +entry( + index = 556, + label = "HOCHO + O2 <=> OCHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(63000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + O2 <=> OCHO + HO2""", +) + +entry( + index = 557, + label = "OCHO <=> CO2 + H", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius(A=(1e+10, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHO <=> CO2 + H""", +) + +entry( + index = 558, + label = "OCHO + O2 <=> CO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHO + O2 <=> CO2 + HO2""", +) + +entry( + index = 559, + label = "CH3C(O)OOH <=> CH3C(O)O + OH", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius(A=(5e+14, 's^-1'), n=0, Ea=(40142, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH <=> CH3C(O)O + OH""", +) + +entry( + index = 560, + label = "CH3C(O)OOH + H <=> CH3C(O)OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + H <=> CH3C(O)OO + H2""", +) + +entry( + index = 561, + label = "CH3C(O)OOH + O <=> CH3C(O)OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + O <=> CH3C(O)OO + OH""", +) + +entry( + index = 562, + label = "CH3C(O)OOH + OH <=> CH3C(O)OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + OH <=> CH3C(O)OO + H2O""", +) + +entry( + index = 563, + label = "CH3C(O)OOH + HO2 <=> CH3C(O)OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + HO2 <=> CH3C(O)OO + H2O2""", +) + +entry( + index = 564, + label = "CH3C(O)OO + H <=> CH3C(O)O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + H <=> CH3C(O)O + OH""", +) + +entry( + index = 565, + label = "CH3C(O)OO + O <=> CH3 + CO2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + O <=> CH3 + CO2 + O2""", +) + +entry( + index = 566, + label = "CH3C(O)OO + O <=> CH3O + CO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + O <=> CH3O + CO + O2""", +) + +entry( + index = 567, + label = "CH3C(O)OO + OH <=> CH3C(O)O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + OH <=> CH3C(O)O + HO2""", +) + +entry( + index = 568, + label = "CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2""", +) + +entry( + index = 569, + label = "CH3C(O)OO + HO2 <=> CH3C(O)OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + HO2 <=> CH3C(O)OOH + O2""", +) + +entry( + index = 570, + label = "CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2""", +) + +entry( + index = 571, + label = "CH3CHO + CH3C(O)OO <=> CH3CO + CH3C(O)OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3C(O)OO <=> CH3CO + CH3C(O)OOH""", +) + +entry( + index = 572, + label = "CH3CHO + CH3C(O)OO <=> CH2CHO + CH3C(O)OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3C(O)OO <=> CH2CHO + CH3C(O)OOH""", +) + +entry( + index = 573, + label = "CH3C(O)O <=> CH3 + CO2", + degeneracy = 1, + elementary_high_p = True, + kinetics = Arrhenius(A=(2.2e+11, 's^-1'), n=0.29, Ea=(4579, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)O <=> CH3 + CO2""", +) + +entry( + index = 574, + label = "HOCH2CH2OO <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.6e+13, 's^-1'), n=-1.9, Ea=(14338, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+14, 's^-1'), n=-1.92, Ea=(14870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+15, 's^-1'), n=-2.03, Ea=(15913, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+16, 's^-1'), n=-2.26, Ea=(17552, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+18, 's^-1'), n=-2.6, Ea=(19972, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO <=> CH2O + CH2O + OH""", +) + +entry( + index = 575, + label = "HOCH2CH2OO <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+09, 's^-1'), n=-1.01, Ea=(13160, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+09, 's^-1'), n=-0.81, Ea=(13598, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+10, 's^-1'), n=-0.78, Ea=(14836, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+11, 's^-1'), n=-1.01, Ea=(17045, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+14, 's^-1'), n=-1.51, Ea=(20561, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO <=> CH2CHOH + HO2""", +) + +entry( + index = 576, + label = "HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2""", +) + +entry( + index = 577, + label = "HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO""", +) + +entry( + index = 578, + label = "HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO""", +) + +#C2H4+O_Klip2017 reactions + +entry( + index = 579, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.319e+13,'cm^3/(mol*s)'), n=-1.717, Ea=(2893,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + longDesc = u"""Reaction 1a""", +) + +entry( + index = 580, + label = "C2H4 + O <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.485e+11,'cm^3/(mol*s)'), n=-0.4843, Ea=(1958,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + longDesc = u"""Reaction 1b""", +) + +entry( + index = 581, + label = "C2H4 + O <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.022e+12,'cm^3/(mol*s)'), n=0.9475, Ea=(1724,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + longDesc = u"""Reaction 1c""", +) + +entry( + index = 582, + label = "C2H4 + O <=> C2H3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+7,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + longDesc = u"""Reaction 1d""", +) + +entry( + index = 583, + label = "C2H4 + O <=> CH2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.868e+11,'cm^3/(mol*s)'), n=1.991, Ea=(2860,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + longDesc = u"""Reaction 1e""", +) + +entry( + index = 584, + label = "C2H4 + O <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.315e+12,'cm^3/(mol*s)'), n=-1.831, Ea=(3180,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + longDesc = u"""Reaction 1f""", +) + +entry( + index = 585, + label = "C2H4 + O <=> CH4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+7,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + longDesc = u"""Reaction 1g""", +) + +entry( + index = 586, + label = "C2H4 + O <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+7,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(298,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + longDesc = u"""Reaction 1h""", +) + +#individual reactions + +entry( + index = 587, + label = "CH3OOH + HCO <=> CH2O + CH3OO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.28353e-07, 'cm^3/(mol*s)'), + n = 5.50561, + Ea = (3.3939, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +UCCSD(T)-F12a/cc-pVTZ-F12//UM06-2X/aug-cc-pVTZ rate of H abstraction of methyl peroxide by formyl. Colin Grambow +""", +) + +entry( + index = 588, + label = "HCO + O2 <=> OCHOO", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (7.0e12, 'cm^3/(mol*s)'), + n = 0.0, + Ea = (0.0, 'kcal/mol'), + T0 = (1, 'K'), + ), + shortDesc = 'Bozzelli et al. [144] RRKM extrapolation.', + longDesc = + u""" +[144] Bozzelli,J.W. J Phys. Chem. 1993, 97 , 4427. RRKM extrapolation. O2 +HCO -->HC(O)O2. C.D.W. divided rate expression by 2, to get rate of addition per site +""", +) + +entry( + index = 589, + label = "HO2 + OCHOOH <=> OCHOO + H2O2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (4.1e-2, 'm^3/(mol*s)'), + n = 2.50, + Ea = (42701.9, 'J/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Estimated by analogy from CH3OOH + HO2 => CH3OO + H2O2 (which was an experimental value) +""", +) + +entry( + index = 590, + label = "HO2 + CH3 <=> CH3OOH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.23139e41, 'm^3/(mol*s)'), + n = -11.9574, + Ea = (34.1322, 'kJ/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Assumed to be the third primary branching of +HO2 + CH3 => CH4 + O2 +HO2 + CH3 => CH3O + OH +the above two rates from Klippenstein_Glarborg2016 were fit to a total rate at 829-1500 K and extrapolated down +The difference between this total rate and the two rates above was taken to be the +above rate for HO2 + CH3 => CH3OOH +""", +) + +