From 29b02475334a9c6e703867fec8a78880a08d3fc0 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Thu, 26 Oct 2023 23:39:25 +0300 Subject: [PATCH] added kinetic entry --- .../libraries/2BF_kinetics/dictionary.txt | 55 +++++++++++++++++++ .../libraries/2BF_kinetics/reactions.py | 44 +++++++++++++++ 2 files changed, 99 insertions(+) diff --git a/input/kinetics/libraries/2BF_kinetics/dictionary.txt b/input/kinetics/libraries/2BF_kinetics/dictionary.txt index b6c7af0b1e..cd367a5065 100755 --- a/input/kinetics/libraries/2BF_kinetics/dictionary.txt +++ b/input/kinetics/libraries/2BF_kinetics/dictionary.txt @@ -507,4 +507,59 @@ multiplicity 2 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} +R1_22 +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {6,D} {7,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {5,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u1 p0 c0 {1,S} {8,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +R2_22 +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} + +P1_22 +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {1,S} {8,D} {21,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +P2_22 +1 O u0 p2 c0 {2,D} +2 O u0 p2 c0 {1,D} diff --git a/input/kinetics/libraries/2BF_kinetics/reactions.py b/input/kinetics/libraries/2BF_kinetics/reactions.py index cf03113b1b..7714fe37c3 100755 --- a/input/kinetics/libraries/2BF_kinetics/reactions.py +++ b/input/kinetics/libraries/2BF_kinetics/reactions.py @@ -516,7 +516,51 @@ """, ) +entry( + index = 11, + label = "R1_22 + R2_22 <=> P1_22 + P2_22", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.0012455,'cm^3/(mol*s)'), n=3.61814, Ea=(21.8068,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS0 in R1 + R2 <=> P1 + P2: + +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 1.83236300 0.60869400 -0.20943400 +C -2.33237200 1.62600600 -0.76355500 +C -1.00309500 0.85415800 -0.79895800 +C -3.51112600 0.81767800 -0.21077300 +C 0.93755000 0.46616000 0.81643400 +C -0.47414200 0.38263300 0.49545200 +C 1.62135700 0.38872800 2.00552800 +C 3.00546800 0.49878700 1.69154600 +C 3.07533400 0.62684800 0.33733600 +H -2.19993000 2.54732200 -0.18395000 +H -2.56250300 1.93716500 -1.78720700 +H -0.23501500 1.36855300 -1.37968400 +H -1.20789700 -0.09827400 -1.41208400 +H -3.37050300 0.55031500 0.84073000 +H -4.43883100 1.39141300 -0.27792500 +H -3.63489000 -0.11154900 -0.77168100 +H -1.10734400 0.53846200 1.36845400 +H 1.17883800 0.26739300 2.98158700 +H 3.83747500 0.48597900 2.37697400 +H 3.89127700 0.73943100 -0.35632100 +O -1.06421500 -1.95011300 -0.12993300 +O -1.45839600 -1.71348600 -1.34946000 +H -0.68037900 -0.89680000 0.36191900 + +1D rotors: +pivots: [2, 4], dihedral: [3, 2, 4, 14], rotor symmetry: 3, max scan energy: 12.14 kJ/mol +pivots: [2, 3], dihedral: [4, 2, 3, 6], rotor symmetry: 1, max scan energy: 18.52 kJ/mol +* Invalidated! pivots: [3, 6], dihedral: [2, 3, 6, 5], invalidation reason: initial and final points are inconsistent by more than 5.00 kJ/molinitial and final points are inconsistent by more than 5.00 kJ/mol But unable to propose troubleshooting methods. +""", +)