From aab6eec740202e2fcc9efa68faec4c116a8e5821 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Thu, 19 Oct 2023 09:54:45 +0300 Subject: [PATCH] added kinetic entry to lib --- .../libraries/2BF_kinetics/dictionary.txt | 46 +++++++++++++++++++ .../libraries/2BF_kinetics/reactions.py | 44 ++++++++++++++++++ 2 files changed, 90 insertions(+) diff --git a/input/kinetics/libraries/2BF_kinetics/dictionary.txt b/input/kinetics/libraries/2BF_kinetics/dictionary.txt index 71732480a5..b6c7af0b1e 100755 --- a/input/kinetics/libraries/2BF_kinetics/dictionary.txt +++ b/input/kinetics/libraries/2BF_kinetics/dictionary.txt @@ -461,4 +461,50 @@ multiplicity 2 19 H u0 p0 c0 {8,S} 20 H u0 p0 c0 {9,S} +R1_19 +multiplicity 2 +1 O u0 p2 c0 {6,S} {8,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} {9,D} +7 C u0 p0 c0 {8,S} {9,D} {19,S} +8 C u1 p0 c0 {1,S} {7,S} {20,S} +9 C u0 p0 c0 {6,D} {7,D} +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} + +P1_19 +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {4,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {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} + diff --git a/input/kinetics/libraries/2BF_kinetics/reactions.py b/input/kinetics/libraries/2BF_kinetics/reactions.py index 737192983f..cf03113b1b 100755 --- a/input/kinetics/libraries/2BF_kinetics/reactions.py +++ b/input/kinetics/libraries/2BF_kinetics/reactions.py @@ -471,6 +471,50 @@ """, ) +entry( + index = 10, + label = "R1_19 <=> P1_19", + degeneracy = 1.0, + kinetics = Arrhenius(A=(170942,'s^-1'), n=1.74266, Ea=(10.3317,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), + longDesc = +""" +TS method summary for TS0 in R1 <=> P1: +Methods that successfully generated a TS guess: +user guess 0 + autotst,autotst,autotst,autotst, +The method that generated the best TS guess and its output used for the optimization: user guess 0 + autotst + + +TS external symmetry: 1, TS optical isomers: 2 + +Optimized TS geometry: +O 2.64979800 -0.66848200 -0.29196500 +C -1.06624800 -1.12748900 -0.27488900 +C -1.40784700 0.12783300 0.52107600 +C 0.36755200 -1.63914100 -0.01033000 +C -2.62774300 0.90010800 0.06242000 +C 1.30852000 -0.48573500 -0.07779500 +C 3.21990500 0.57776500 -0.25116300 +C 2.28557400 1.53895200 -0.01886900 +C 1.04320100 0.83126000 0.08242800 +H -0.37923100 0.84799900 0.35701800 +H -1.39949200 -0.05072900 1.60073700 +H -1.16413900 -0.90111400 -1.34243300 +H -1.78760000 -1.92372000 -0.05241800 +H 0.42247100 -2.11860500 0.97626600 +H 0.64137200 -2.40392300 -0.74324400 +H -2.54208700 1.18812800 -0.98953800 +H -3.53705000 0.29319600 0.16307200 +H -2.77385000 1.80844800 0.65223700 +H 2.46260100 2.60004200 0.05405300 +H 4.28419600 0.60530700 -0.41686700 + +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [4, 2, 3, 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. +* Invalidated! pivots: [2, 4], dihedral: [3, 2, 4, 6], 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. +pivots: [3, 5], dihedral: [2, 3, 5, 16], rotor symmetry: 3, max scan energy: 9.80 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [2, 4, 6, 1], 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. +""", +)