diff --git a/input/kinetics/libraries/2FFOH_Wang_40_rxns/reactions.py b/input/kinetics/libraries/2FFOH_Wang_40_rxns/reactions.py index 667c2b266d..4b6a7ea8d6 100755 --- a/input/kinetics/libraries/2FFOH_Wang_40_rxns/reactions.py +++ b/input/kinetics/libraries/2FFOH_Wang_40_rxns/reactions.py @@ -531,3 +531,43 @@ pivots: [4, 6], dihedral: [3, 4, 6, 1], rotor symmetry: 1, max scan energy: 13.12 kJ/mol """, ) + +entry( + index = 12, + label = "HO2 + furfuryl <=> H2O2 + P2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.48399e-10,'cm^3/(mol*s)'), n=6.12879, Ea=(25.3207,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +HO2 abs from i site of furfuryl +TS method summary for TS0 in HO2 + furfuryl <=> H2O2 + P2: +Methods that successfully generated a TS guess: +user guess 0,autotst,autotst,autotst,autotst,heuristics,heuristics,heuristics,heuristics, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +O -2.36817600 -0.09888200 -0.30983700 +C -1.45285400 0.69090500 -0.97721000 +C -0.06567200 0.59476400 -0.52550300 +C 1.13540200 0.77512000 -1.13521600 +C 2.12438500 0.64091700 -0.11361600 +C 1.45053900 0.39255400 1.03198100 +O 0.11625900 0.36505300 0.79926000 +H -2.18824300 -0.03779400 0.63657000 +H -1.56965600 0.58180500 -2.05135900 +H -1.80167000 1.88143400 -0.72777300 +H 1.29170600 0.97349800 -2.18103300 +H 3.19208500 0.71235200 -0.22132400 +H 1.75710900 0.21234300 2.04602900 +O -2.35167100 2.89853000 -0.15992600 +O -2.89579900 2.35985400 0.98223100 +H -3.79267800 2.11767200 0.71371000 + +1D rotors: +pivots: [2, 5], dihedral: [15, 2, 5, 6], rotor symmetry: 1, max scan energy: 21.66 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [2, 5, 6, 1], invalidation reason: Internal coordinate error; Internal coordinate error; +""", +)