From 00d34600ff2689819737d6148030b53cd86b1fa6 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 14:16:13 -0500 Subject: [PATCH 01/20] Corrected rxn 6 in Fulvene_H library, the product of which referred to the wrong adjacency list in the species dictionary, causing that reaction to appear as if it didn't match any RMG reaction family. --- input/kinetics/libraries/Fulvene_H/reactions.py | 5 ++--- 1 file changed, 2 insertions(+), 3 deletions(-) diff --git a/input/kinetics/libraries/Fulvene_H/reactions.py b/input/kinetics/libraries/Fulvene_H/reactions.py index e1519ea186..92382ffd43 100644 --- a/input/kinetics/libraries/Fulvene_H/reactions.py +++ b/input/kinetics/libraries/Fulvene_H/reactions.py @@ -64,7 +64,7 @@ entry( index = 6, - label = "C5H5CH2-1 <=> C5H5CH2-3", + label = "C5H5CH2-1 <=> C5H5CH2-2", degeneracy = 1, kinetics = Arrhenius(A=(2.23e+07, 's^-1'), n=1.54, Ea=(13.4, 'kcal/mol'), T0=(1, 'K')), ) @@ -95,5 +95,4 @@ label = "cyC6H7 <=> benzene + H", degeneracy = 1, kinetics = Arrhenius(A=(1.84e+09, 's^-1'), n=1.3, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), -) - +) \ No newline at end of file From 0be4dfae6a7206c993ecdf3d086bb64907a59344 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 14:18:52 -0500 Subject: [PATCH 02/20] Fixed a mistake in the adjacency list of one of the species in the C3 library. --- input/kinetics/libraries/C3/dictionary.txt | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/input/kinetics/libraries/C3/dictionary.txt b/input/kinetics/libraries/C3/dictionary.txt index 9e23637863..a906b06eef 100644 --- a/input/kinetics/libraries/C3/dictionary.txt +++ b/input/kinetics/libraries/C3/dictionary.txt @@ -556,15 +556,15 @@ multiplicity 2 prod_17 multiplicity 2 -1 C u1 p0 c0 {3,S} {5,S} {6,S} +1 C u0 p0 c0 {3,D} {5,S} {6,S} 2 C u0 p0 c0 {3,S} {4,S} {7,D} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {14,S} -5 C u0 p0 c0 {1,S} {4,D} {13,S} +3 C u0 p0 c0 {1,D} {2,S} {8,S} +4 C u1 p0 c0 {2,S} {5,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {13,S} {9,S} 6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} 7 C u0 p0 c0 {2,D} {15,S} {16,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {6,S} 12 H u0 p0 c0 {6,S} From 5b3db12b04a1c29b30bcfa7ad3892d0172d8e61b Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 14:20:54 -0500 Subject: [PATCH 03/20] Fixed mislabeled product in C10H11 library --- input/kinetics/libraries/C10H11/reactions.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/input/kinetics/libraries/C10H11/reactions.py b/input/kinetics/libraries/C10H11/reactions.py index 962d8ae499..66fc3d9642 100644 --- a/input/kinetics/libraries/C10H11/reactions.py +++ b/input/kinetics/libraries/C10H11/reactions.py @@ -354,7 +354,7 @@ entry( index = 39, - label = "pdt14 <=> pdt33", + label = "pdt16 <=> pdt33", degeneracy = 1, kinetics = Arrhenius(A=(1.18e+07, 's^-1'), n=1.8, Ea=(15.8, 'kcal/mol'), T0=(1, 'K')), longDesc = From 2e8bf8a64465d7ed0f507db50f6126ad4a24fd6c Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 14:22:03 -0500 Subject: [PATCH 04/20] Fixed adjacency list for INDENYL_ADD4 in C10H11 kinetic library --- input/kinetics/libraries/C10H11/dictionary.txt | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/input/kinetics/libraries/C10H11/dictionary.txt b/input/kinetics/libraries/C10H11/dictionary.txt index f13649a900..f7b885daa1 100644 --- a/input/kinetics/libraries/C10H11/dictionary.txt +++ b/input/kinetics/libraries/C10H11/dictionary.txt @@ -187,15 +187,15 @@ INDENYL_ADD4 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} 2 C u0 p0 c0 {1,S} {5,S} {6,D} -3 C u1 p0 c0 {1,S} {4,S} {6,S} -4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +4 C u1 p0 c0 {3,S} {5,S} {12,S} 5 C u0 p0 c0 {2,S} {4,S} {8,D} 6 C u0 p0 c0 {2,D} {3,S} {13,S} 7 C u0 p0 c0 {1,S} {9,D} {14,S} 8 C u0 p0 c0 {5,D} {9,S} {15,S} 9 C u0 p0 c0 {7,D} {8,S} {16,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {7,S} From c1de690f2b3dffa9e41b84a36d8fc65b4a200df9 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 14:35:47 -0500 Subject: [PATCH 05/20] Removed parentheses in species names from kislovB library, otherwise RMG will crash when this library is used as a seed mechanism. --- .../kinetics/libraries/kislovB/dictionary.txt | 52 +++++++++---------- input/kinetics/libraries/kislovB/reactions.py | 50 +++++++++--------- 2 files changed, 51 insertions(+), 51 deletions(-) diff --git a/input/kinetics/libraries/kislovB/dictionary.txt b/input/kinetics/libraries/kislovB/dictionary.txt index 11e89da486..2b7a068d75 100755 --- a/input/kinetics/libraries/kislovB/dictionary.txt +++ b/input/kinetics/libraries/kislovB/dictionary.txt @@ -1,4 +1,4 @@ -C3H3(9) +C3H3_9 multiplicity 2 1 C u1 p0 c0 {2,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {3,T} @@ -7,7 +7,7 @@ multiplicity 2 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {3,S} -C9H9(24) +C9H9_24 multiplicity 2 1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} 2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} @@ -28,7 +28,7 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {7,S} -C9H7(18) +C9H7_18 multiplicity 2 1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} 2 C u0 p0 c0 {1,S} {3,B} {7,B} @@ -47,7 +47,7 @@ multiplicity 2 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {9,S} -C7H9(12) +C7H9_12 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} 2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} @@ -66,7 +66,7 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {6,S} -C9H8(21) +C9H8_21 1 C u0 p0 c0 {2,B} {3,B} {7,S} 2 C u0 p0 c0 {1,B} {4,B} {10,S} 3 C u0 p0 c0 {1,B} {6,B} {14,S} @@ -85,7 +85,7 @@ C9H8(21) 16 H u0 p0 c0 {8,S} 17 H u0 p0 c0 {8,S} -C9H7(22) +C9H7_22 multiplicity 2 1 C u0 p0 c0 {2,B} {5,S} {8,B} 2 C u0 p0 c0 {1,B} {3,B} {10,S} @@ -104,7 +104,7 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C7H7(10) +C7H7_10 multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {7,S} 2 C u0 p0 c0 {1,B} {4,B} {8,S} @@ -121,7 +121,7 @@ multiplicity 2 13 H u0 p0 c0 {7,S} 14 H u0 p0 c0 {7,S} -C9H9(5) +C9H9_5 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} 2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} @@ -142,14 +142,14 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {6,S} -methyl(7) +methyl_7 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} -C9H9(3) +C9H9_3 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} 2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} @@ -170,11 +170,11 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {6,S} -H(15) +H_15 multiplicity 2 1 H u1 p0 c0 -benzene(1) +benzene_1 1 C u0 p0 c0 {2,B} {6,B} {7,S} 2 C u0 p0 c0 {1,B} {3,B} {8,S} 3 C u0 p0 c0 {2,B} {4,B} {9,S} @@ -188,14 +188,14 @@ benzene(1) 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {6,S} -CH4(26) +CH4_26 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} -C7H8(17) +C7H8_17 1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} 3 C u0 p0 c0 {2,B} {5,B} {11,S} @@ -212,7 +212,7 @@ C7H8(17) 14 H u0 p0 c0 {7,S} 15 H u0 p0 c0 {4,S} -C9H9(14) +C9H9_14 multiplicity 2 1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} 2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} @@ -233,11 +233,11 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {7,S} -H2(23) +H2_23 1 H u0 p0 c0 {2,S} 2 H u0 p0 c0 {1,S} -indene(25) +indene_25 1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} 2 C u0 p0 c0 {1,S} {3,B} {5,B} 3 C u0 p0 c0 {2,B} {6,S} {7,B} @@ -256,7 +256,7 @@ indene(25) 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {6,S} -phenyl(16) +phenyl_16 multiplicity 2 1 C u0 p0 c0 {2,B} {3,B} {8,S} 2 C u0 p0 c0 {1,B} {4,B} {7,S} @@ -270,7 +270,7 @@ multiplicity 2 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {5,S} -C9H7(19) +C9H7_19 multiplicity 2 1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} @@ -289,7 +289,7 @@ multiplicity 2 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {8,S} -C9H8(20) +C9H8_20 1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} 3 C u0 p0 c0 {2,B} {5,B} {12,S} @@ -308,7 +308,7 @@ C9H8(20) 16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {9,S} -C9H9(4) +C9H9_4 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} 2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} @@ -329,7 +329,7 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {6,S} -C7H7(11) +C7H7_11 multiplicity 2 1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 2 C u0 p0 c0 {1,S} {3,B} {7,B} @@ -346,7 +346,7 @@ multiplicity 2 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -C9H9(2) +C9H9_2 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} 2 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} @@ -367,7 +367,7 @@ multiplicity 2 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {9,S} -C9H9(13) +C9H9_13 multiplicity 2 1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} @@ -388,7 +388,7 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {9,S} -C9H9(6) +C9H9_6 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} 2 C u0 p0 c0 {1,S} {5,D} {11,S} @@ -409,7 +409,7 @@ multiplicity 2 17 H u0 p0 c0 {8,S} 18 H u0 p0 c0 {8,S} -ethyne(8) +ethyne_8 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} diff --git a/input/kinetics/libraries/kislovB/reactions.py b/input/kinetics/libraries/kislovB/reactions.py index 72a58669e5..ef7f92b25c 100755 --- a/input/kinetics/libraries/kislovB/reactions.py +++ b/input/kinetics/libraries/kislovB/reactions.py @@ -14,7 +14,7 @@ """ entry( index = 1, - label = "benzene(1) + methyl(7) <=> C7H9(12)", + label = "benzene_1 + methyl_7 <=> C7H9_12", degeneracy = 1, kinetics = Arrhenius( A = (2195, 'cm^3/(mol*s)'), @@ -26,7 +26,7 @@ entry( index = 2, - label = "benzene(1) + methyl(7) <=> phenyl(16) + CH4(26)", + label = "benzene_1 + methyl_7 <=> phenyl_16 + CH4_26", degeneracy = 1, kinetics = Arrhenius( A = (5151, 'cm^3/(mol*s)'), @@ -38,14 +38,14 @@ entry( index = 3, - label = "C7H9(12) <=> C7H8(17) + H(15)", + label = "C7H9_12 <=> C7H8_17 + H_15", degeneracy = 1, kinetics = Arrhenius(A=(4.217e+10, 's^-1'), n=0.87, Ea=(25.199, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 4, - label = "C7H8(17) + H(15) <=> C7H7(10) + H2(23)", + label = "C7H8_17 + H_15 <=> C7H7_10 + H2_23", degeneracy = 1, kinetics = Arrhenius( A = (1.152e+06, 'cm^3/(mol*s)'), @@ -57,7 +57,7 @@ entry( index = 5, - label = "C7H8(17) + H(15) <=> C7H7(11) + H2(23)", + label = "C7H8_17 + H_15 <=> C7H7_11 + H2_23", degeneracy = 1, kinetics = Arrhenius( A = (1.738e+07, 'cm^3/(mol*s)'), @@ -69,14 +69,14 @@ entry( index = 6, - label = "C7H7(11) <=> C7H7(10)", + label = "C7H7_11 <=> C7H7_10", degeneracy = 1, kinetics = Arrhenius(A=(4.712e+10, 's^-1'), n=0.722, Ea=(41.878, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 7, - label = "C7H7(10) + ethyne(8) <=> C9H9(13)", + label = "C7H7_10 + ethyne_8 <=> C9H9_13", degeneracy = 1, kinetics = Arrhenius( A = (31630, 'cm^3/(mol*s)'), @@ -88,21 +88,21 @@ entry( index = 8, - label = "C9H9(13) <=> C9H9(14)", + label = "C9H9_13 <=> C9H9_14", degeneracy = 1, kinetics = Arrhenius(A=(1.257e+11, 's^-1'), n=0.139, Ea=(13.233, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 9, - label = "C9H9(14) <=> indene(25) + H(15)", + label = "C9H9_14 <=> indene_25 + H_15", degeneracy = 1, kinetics = Arrhenius(A=(3.597e+10, 's^-1'), n=0.889, Ea=(20.893, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 10, - label = "benzene(1) + C3H3(9) <=> C9H9(2)", + label = "benzene_1 + C3H3_9 <=> C9H9_2", degeneracy = 1, kinetics = Arrhenius( A = (144.6, 'cm^3/(mol*s)'), @@ -114,7 +114,7 @@ entry( index = 11, - label = "benzene(1) + C3H3(9) <=> C9H9(6)", + label = "benzene_1 + C3H3_9 <=> C9H9_6", degeneracy = 1, kinetics = Arrhenius( A = (312.3, 'cm^3/(mol*s)'), @@ -126,56 +126,56 @@ entry( index = 12, - label = "C9H9(2) <=> C9H9(3)", + label = "C9H9_2 <=> C9H9_3", degeneracy = 1, kinetics = Arrhenius(A=(6.485e+11, 's^-1'), n=0.065, Ea=(27.941, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 13, - label = "C9H9(6) <=> C9H9(3)", + label = "C9H9_6 <=> C9H9_3", degeneracy = 1, kinetics = Arrhenius(A=(5.565e+11, 's^-1'), n=0.009, Ea=(28.521, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 14, - label = "C9H9(3) <=> C9H9(24)", + label = "C9H9_3 <=> C9H9_24", degeneracy = 1, kinetics = Arrhenius(A=(9.527e+10, 's^-1'), n=0.853, Ea=(47.848, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 15, - label = "C9H9(24) <=> C9H9(14)", + label = "C9H9_24 <=> C9H9_14", degeneracy = 1, kinetics = Arrhenius(A=(4.438e+10, 's^-1'), n=0.625, Ea=(38.324, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 16, - label = "C9H9(3) <=> C9H9(4)", + label = "C9H9_3 <=> C9H9_4", degeneracy = 1, kinetics = Arrhenius(A=(1.231e+11, 's^-1'), n=0.765, Ea=(55.941, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 17, - label = "C9H9(4) <=> C9H9(5)", + label = "C9H9_4 <=> C9H9_5", degeneracy = 1, kinetics = Arrhenius(A=(3.677e+10, 's^-1'), n=0.839, Ea=(43.638, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 18, - label = "C9H9(5) <=> indene(25) + H(15)", + label = "C9H9_5 <=> indene_25 + H_15", degeneracy = 1, kinetics = Arrhenius(A=(4.591e+10, 's^-1'), n=0.886, Ea=(24.975, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 19, - label = "C9H8(20) + H(15) <=> C9H7(18) + H2(23)", + label = "C9H8_20 + H_15 <=> C9H7_18 + H2_23", degeneracy = 1, kinetics = Arrhenius( A = (5.54e+07, 'cm^3/(mol*s)'), @@ -187,14 +187,14 @@ entry( index = 20, - label = "C9H7(18) <=> C9H7(19)", + label = "C9H7_18 <=> C9H7_19", degeneracy = 1, kinetics = Arrhenius(A=(1.534e+11, 's^-1'), n=0.102, Ea=(13.049, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 21, - label = "C9H8(21) + H(15) <=> C9H7(22) + H2(23)", + label = "C9H8_21 + H_15 <=> C9H7_22 + H2_23", degeneracy = 1, kinetics = Arrhenius( A = (6.725e+07, 'cm^3/(mol*s)'), @@ -206,28 +206,28 @@ entry( index = 22, - label = "C9H7(22) <=> C9H7(19)", + label = "C9H7_22 <=> C9H7_19", degeneracy = 1, kinetics = Arrhenius(A=(4.431e+11, 's^-1'), n=0.114, Ea=(15.579, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 23, - label = "phenyl(16) + C3H3(9) <=> C9H8(20)", + label = "phenyl_16 + C3H3_9 <=> C9H8_20", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 24, - label = "phenyl(16) + C3H3(9) <=> C9H8(21)", + label = "phenyl_16 + C3H3_9 <=> C9H8_21", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), ) entry( index = 25, - label = "C9H7(19) + H(15) <=> indene(25)", + label = "C9H7_19 + H_15 <=> indene_25", degeneracy = 1, kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), ) From 5db57593b30b39f8f8fdca664a554a16abe866fd Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 15:49:40 -0500 Subject: [PATCH 06/20] Created kinetic library for phenyl radical + propene PES based on 2012 Kislov and 2017 Buras G3(MP2,CC)//B3LYP calculation. --- .../2017_Buras_C6H5_C3H6_highP/dictionary.txt | 525 ++++++++++++++++++ .../2017_Buras_C6H5_C3H6_highP/reactions.py | 369 ++++++++++++ 2 files changed, 894 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/dictionary.txt new file mode 100644 index 0000000000..1b8257ca97 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/dictionary.txt @@ -0,0 +1,525 @@ +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,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} +9 H u0 p0 c0 {3,S} + +i10 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u1 p0 c0 {1,S} {6,S} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {3,D} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,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 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +p3 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {4,D} {13,S} +4 C u0 p0 c0 {2,S} {3,D} {14,S} +5 C u0 p0 c0 {2,B} {7,B} {15,S} +6 C u0 p0 c0 {2,B} {9,B} {19,S} +7 C u0 p0 c0 {5,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {17,S} +9 C u0 p0 c0 {6,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,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} + +inew +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {19,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u1 p0 c0 {4,B} {8,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} + +CH3CHCH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {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} + +i9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {10,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u1 p0 c0 {4,S} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {9,D} {20,S} +7 C u0 p0 c0 {5,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {6,D} {8,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +i8 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {2,S} {7,D} +6 C u1 p0 c0 {2,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {18,S} +8 C u0 p0 c0 {6,S} {9,D} {20,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {1,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 {9,S} +20 H u0 p0 c0 {8,S} + +CH3CCH2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +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} + +i1 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u1 p0 c0 {1,S} {2,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +i3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,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 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} + +i2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u1 p0 c0 {1,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,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 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +i5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {7,D} +6 C u1 p0 c0 {1,S} {8,S} {17,S} +7 C u0 p0 c0 {5,D} {9,S} {20,S} +8 C u0 p0 c0 {6,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,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 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {7,S} + +i4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u1 p0 c0 {2,S} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +i7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +i6 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u1 p0 c0 {2,S} {7,S} {15,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {3,D} {8,S} {18,S} +7 C u0 p0 c0 {4,S} {8,D} {16,S} +8 C u0 p0 c0 {6,S} {7,D} {17,S} +9 C u0 p0 c0 {5,D} {19,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +benzyl +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,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} + +p2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {9,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {3,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +CH2CHCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,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} +8 H u0 p0 c0 {3,S} + +p1 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {3,B} {6,B} {13,S} +8 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +p7 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {6,D} {7,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} + +p4 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {9,D} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u0 p0 c0 {2,D} {18,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +p5 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {9,B} {19,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} + +p8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {2,S} {4,B} {6,B} +6 C u0 p0 c0 {5,B} {8,B} {16,S} +7 C u0 p0 c0 {4,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {19,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {8,S} + +i11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,D} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {19,S} +6 C u0 p0 c0 {5,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u1 p0 c0 {3,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {8,S} + +C6H6 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py new file mode 100644 index 0000000000..c24b4364e5 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py @@ -0,0 +1,369 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2017_Buras_C6H5_C3H6_highP" +shortDesc = u"G3(MP2,CC)//B3LYP calculated" +longDesc = u""" +PES calculated using G3(MP2,CC)//B3LYP with RRHO/1DHR TST for rates. + +Most calculations are from 2012 Kislov et al.: + +Kislov, V. V.; Mebel, A. M.; Aguilera-Iparraguirre, J.; Green, W. H., +Reaction of Phenyl Radical with Propylene as a Possible Source of Indene +and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study. +J. Phys. Chem. A 2012, 116, 4176-4191. + +"Aromatic-catalyzed" 1,2-H-migration pathway to Benzyl Radical + Ethene calculated +using the same level of theory. + +""" +entry( + index = 0, + label = "C6H5 + C3H6 <=> C6H6 + CH3CHCH", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.00551, 'cm^3/(mol*s)'), + n = 4.401, + Ea = (4.745, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 1, + label = "C6H5 + C3H6 <=> C6H6 + CH3CCH2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.06725, 'cm^3/(mol*s)'), + n = 4.149, + Ea = (3.361, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "C6H5 + C3H6 <=> C6H6 + CH2CHCH2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (0.2601, 'cm^3/(mol*s)'), + n = 4.002, + Ea = (1.735, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "C6H5 + C3H6 <=> i1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3132, 'cm^3/(mol*s)'), n=2.668, Ea=(0.41, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "C6H5 + C3H6 <=> i2", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (681.8, 'cm^3/(mol*s)'), + n = 2.75, + Ea = (2.279, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 5, + label = "i1 <=> i3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.597e+08, 's^-1'), n=0.953, Ea=(15.885, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 6, + label = "i2 <=> i3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.732e+09, 's^-1'), n=0.671, Ea=(15.317, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 7, + label = "i1 <=> i4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 8, + label = "i1 <=> i6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.329e-13, 's^-1'), n=6.797, Ea=(28.919, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 9, + label = "i1 <=> i7", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 10, + label = "i1 <=> p2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.532e+07, 's^-1'), n=1.831, Ea=(34.3, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 11, + label = "i1 <=> p3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.133e+08, 's^-1'), n=1.389, Ea=(34.424, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 12, + label = "i2 <=> i8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.162e+09, 's^-1'), n=0.771, Ea=(31.613, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 13, + label = "i2 <=> i9", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 14, + label = "i2 <=> i10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(0.03778, 's^-1'), n=4.026, Ea=(36.559, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 15, + label = "i2 <=> p1 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.169e+10, 's^-1'), n=0.925, Ea=(28.785, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 16, + label = "i2 <=> p4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.145e+09, 's^-1'), n=1.255, Ea=(34.391, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 17, + label = "i4 <=> i5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.066e+08, 's^-1'), n=0.949, Ea=(16.873, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 18, + label = "i4 <=> p2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.77e+08, 's^-1'), n=1.506, Ea=(35.156, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 19, + label = "i5 <=> i11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 20, + label = "i5 <=> p5 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.595e+09, 's^-1'), n=1.097, Ea=(22.941, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 21, + label = "i6 <=> p2 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.6e+09, 's^-1'), n=1.106, Ea=(25.978, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 22, + label = "i7 <=> p1 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.276e+11, 's^-1'), n=0.842, Ea=(35.998, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 23, + label = "i7 <=> p3 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.757e+10, 's^-1'), n=1.083, Ea=(40.433, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 24, + label = "i8 <=> p7 + CH3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.37e+13, 's^-1'), n=0.61, Ea=(48.173, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 25, + label = "i8 <=> p8 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.945e+09, 's^-1'), n=1.096, Ea=(26.664, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 26, + label = "i10 <=> p4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.086e+10, 's^-1'), n=0.921, Ea=(25.035, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 27, + label = "i1 <=> inew", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 28, + label = "inew <=> i4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 29, + label = "i4 <=> benzyl + C2H4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.39e+09, 's^-1'), n=1.1, Ea=(22.881, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From 03b68e6462009beec14b91defa2163c2b7f389a8 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 15:56:21 -0500 Subject: [PATCH 07/20] Created kinetic library, biCPD_H_shift, for sigmatropic 1,5-H shifts on biCPD PES calculated using CBS-QB3+TST. --- .../libraries/biCPD_H_shift/dictionary.txt | 132 ++++++++++++++++++ .../libraries/biCPD_H_shift/reactions.py | 53 +++++++ 2 files changed, 185 insertions(+) create mode 100644 input/kinetics/libraries/biCPD_H_shift/dictionary.txt create mode 100644 input/kinetics/libraries/biCPD_H_shift/reactions.py diff --git a/input/kinetics/libraries/biCPD_H_shift/dictionary.txt b/input/kinetics/libraries/biCPD_H_shift/dictionary.txt new file mode 100644 index 0000000000..190ca1d279 --- /dev/null +++ b/input/kinetics/libraries/biCPD_H_shift/dictionary.txt @@ -0,0 +1,132 @@ +biCPD_4 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,D} {7,S} {17,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} + +biCPD_5 +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {16,S} +6 C u0 p0 c0 {1,S} {10,D} {15,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {3,D} {10,S} {19,S} +9 C u0 p0 c0 {4,S} {7,D} {20,S} +10 C u0 p0 c0 {6,D} {8,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +biCPD_6 +1 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {9,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {1,S} {3,D} {16,S} +6 C u0 p0 c0 {2,S} {4,D} {17,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {18,S} +9 C u0 p0 c0 {3,S} {7,D} {19,S} +10 C u0 p0 c0 {4,S} {8,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +biCPD_1 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,D} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,D} {8,S} {17,S} +8 C u0 p0 c0 {4,D} {7,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {6,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +biCPD_2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,D} {10,S} {19,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {5,D} {8,S} {18,S} +10 C u0 p0 c0 {6,D} {7,S} {20,S} +11 H u0 p0 c0 {1,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 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} + +biCPD_3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {16,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {1,S} {10,D} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {20,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {6,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/libraries/biCPD_H_shift/reactions.py b/input/kinetics/libraries/biCPD_H_shift/reactions.py new file mode 100644 index 0000000000..b0205910b9 --- /dev/null +++ b/input/kinetics/libraries/biCPD_H_shift/reactions.py @@ -0,0 +1,53 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "biCPD_H_shift" +shortDesc = u"CBS-QB3" +longDesc = u""" +Sigmatropic 1,5-Hydrogen shifts among various biCPD isomers. + +Calculated by A. Vandeputte and S. Merchant using CBS-QB3+TST as part of the pathway from +CPD'yl recombination to naphthalene. +""" +entry( + index = 1, + label = "biCPD_1 <=> biCPD_2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.11e+08, 's^-1'), n=1.6, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 2, + label = "biCPD_4 <=> biCPD_5", + degeneracy = 1, + kinetics = Arrhenius(A=(6.14e+07, 's^-1'), n=1.81, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 3, + label = "biCPD_2 <=> biCPD_4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+08, 's^-1'), n=1.55, Ea=(19.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 4, + label = "biCPD_2 <=> biCPD_3", + degeneracy = 1, + kinetics = Arrhenius(A=(8.19e+07, 's^-1'), n=1.72, Ea=(24.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 5, + label = "biCPD_5 <=> biCPD_6", + degeneracy = 1, + kinetics = Arrhenius(A=(3.22e+07, 's^-1'), n=1.76, Ea=(25, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "biCPD_3 <=> biCPD_5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.28e+08, 's^-1'), n=1.55, Ea=(20.1, 'kcal/mol'), T0=(1, 'K')), +) + From 752a9ba553614cdd374864826c4c3903b06f049d Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 16:02:17 -0500 Subject: [PATCH 08/20] Created kinetic library, 2015_Buras_C2H3_C4H6_highP, for vinyl radical + 1,3-butadiene PES calculated using CCSD//M08+TST. --- .../2015_Buras_C2H3_C4H6_highP/dictionary.txt | 230 ++++++++++++++++++ .../2015_Buras_C2H3_C4H6_highP/reactions.py | 169 +++++++++++++ 2 files changed, 399 insertions(+) create mode 100644 input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/dictionary.txt create mode 100644 input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py diff --git a/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/dictionary.txt b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/dictionary.txt new file mode 100644 index 0000000000..3a9d77cb0c --- /dev/null +++ b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/dictionary.txt @@ -0,0 +1,230 @@ +C6H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u1 p0 c0 {1,S} {4,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H8 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +iC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +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} +9 H u0 p0 c0 {3,S} + +C6H8-c6-14 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C5H6 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {11,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 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +c5-C6H9-3 +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} + +c5-C6H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C6H8-c6-13 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +c6-C6H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,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} + +c5-C6H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +c5-C6H8 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,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} + +nC4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py new file mode 100644 index 0000000000..391a6f5428 --- /dev/null +++ b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py @@ -0,0 +1,169 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2015_Buras_C2H3_C4H6_highP" +shortDesc = u"TST rates from CCSD(T)-F12a/cc-pVTZ-F12//M08 calculations on Vinyl + 1,3-Butadiene PES" +longDesc = u""" +Taken from: + +Buras, Z. J.; Dames, E. E.; Merchant, S. S.; Liu, G.; Elsamra, R. M. I.; Green, W. H., +Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene. J. Phys. Chem. A 2015, 119, 7325-7338. +""" +entry( + index = 1, + label = "C2H3 + C4H6 <=> C6H9", + degeneracy = 1, + kinetics = Arrhenius( + A = (39130, 'cm^3/(mol*s)'), + n = 2.404, + Ea = (0.42, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "C6H9 <=> C6H8 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.29e+06, 's^-1'), n=2.017, Ea=(40.664, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "C6H9 <=> c6-C6H9", + degeneracy = 1, + kinetics = Arrhenius(A=(5.041e+08, 's^-1'), n=0.7, Ea=(20.246, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "C6H9 <=> c5-C6H9", + degeneracy = 1, + kinetics = Arrhenius(A=(5.249e+08, 's^-1'), n=0.846, Ea=(19.298, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 5, + label = "c5-C6H9 <=> H + c5-C6H8", + degeneracy = 1, + kinetics = Arrhenius(A=(1.972e+07, 's^-1'), n=1.802, Ea=(32.304, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 6, + label = "c6-C6H9 <=> H + C6H8-c6-13", + degeneracy = 1, + kinetics = Arrhenius(A=(7.487e+08, 's^-1'), n=1.395, Ea=(33.132, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 7, + label = "c6-C6H9 <=> H + C6H8-c6-14", + degeneracy = 1, + kinetics = Arrhenius(A=(2.097e+09, 's^-1'), n=1.299, Ea=(33.394, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 8, + label = "c5-C6H9 <=> c5-C6H9-3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.265e-07, 's^-1'), n=5.639, Ea=(24.541, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 9, + label = "c5-C6H9 <=> c5-C6H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.537e-16, 's^-1'), n=8.138, Ea=(14.583, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 10, + label = "c5-C6H9-2 <=> C5H6 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.961e+11, 's^-1'), n=0.717, Ea=(38.962, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 11, + label = "c5-C6H9-3 <=> c5-C6H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.239e-08, 's^-1'), n=6.224, Ea=(24.481, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 12, + label = "C2H3 + C4H6 <=> C2H4 + nC4H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0003437, 'cm^3/(mol*s)'), + n = 4.732, + Ea = (6.579, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 13, + label = "C2H3 + C4H6 <=> C2H4 + iC4H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000621, 'cm^3/(mol*s)'), + n = 4.814, + Ea = (4.902, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From f50d2fb811af58d8b24ff9c89fbbd3021f142c83 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 16:10:10 -0500 Subject: [PATCH 09/20] Created kinetic library, 2017_Mebel_C6H5_C4H4_highP, for phenyl radical + vinylacetylene to naphthalene + H calculated with G3(MP2,CC)+TST. --- .../2017_Mebel_C6H5_C4H4_highP/dictionary.txt | 524 ++++++++++++++++++ .../2017_Mebel_C6H5_C4H4_highP/reactions.py | 324 +++++++++++ 2 files changed, 848 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/dictionary.txt new file mode 100644 index 0000000000..3c0b9ec482 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/dictionary.txt @@ -0,0 +1,524 @@ +W11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u1 p0 c0 {1,S} {7,S} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {14,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 C u0 p0 c0 {3,D} {4,S} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {8,B} {10,B} {16,S} +10 C u0 p0 c0 {6,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} + +W20 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u1 p0 c0 {1,S} {8,S} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,S} {10,D} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +P2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} + +P1 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {8,B} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +P6 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,D} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,D} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} + +P4 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,D} {10,S} {16,S} +8 C u0 p0 c0 {7,D} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +P5 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {16,S} +8 C u0 p0 c0 {10,D} {17,S} {18,S} +9 C u0 p0 c0 {7,D} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {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} + +W19 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {1,S} {2,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {9,S} {14,S} +7 C u0 p0 c0 {5,D} {9,S} {16,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u1 p0 c0 {6,S} {7,S} {15,S} +10 C u0 p0 c0 {8,D} {18,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W17 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {2,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {5,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W16 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} + +W15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u1 p0 c0 {4,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} + +W14 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u1 p0 c0 {1,S} {17,S} {18,S} +9 C u0 p0 c0 {1,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +W13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,D} {7,S} {16,S} +10 C u0 p0 c0 {6,D} {8,S} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +W10 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +W7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {10,B} +2 C u0 p0 c0 {1,B} {4,B} {13,S} +3 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,B} {8,B} {11,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,B} {10,B} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 C u1 p0 c0 {1,B} {8,B} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +W6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,B} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 C u0 p0 c0 {3,B} {10,B} {14,S} +7 C u1 p0 c0 {3,S} {8,S} {18,S} +8 C u0 p0 c0 {4,D} {7,S} {19,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 C u0 p0 c0 {6,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +W5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +W4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u1 p0 c0 {3,B} {7,B} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} + +W3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {10,D} {16,S} +8 C u0 p0 c0 {9,S} {10,D} {17,S} +9 C u1 p0 c0 {8,S} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {8,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +W2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,S} {10,D} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +W1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u1 p0 c0 {1,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +W9 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {8,S} {9,D} {16,S} +8 C u0 p0 c0 {7,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {18,S} {19,S} +10 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +W8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/reactions.py new file mode 100644 index 0000000000..1e2952c40c --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C4H4_highP/reactions.py @@ -0,0 +1,324 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2017_Mebel_C6H5_C4H4_highP" +shortDesc = u"G3(MP2,CC)//B3LYP/6-311G(d,p)" +longDesc = u""" +C10H9 PES including phenyl radical + vinylacetylene and naphthalene+H, +calculated using G3(MP2,CC)+TST. + +Kinetics from: +Mebel, A. M.; Landera, A.; Kaiser, R. I., Formation Mechanisms of Naphthalene and Indene: +From the Interstellar Medium to Combustion Flames. J. Phys. Chem. A 2017, 121, 901-926. +""" +entry( + index = 1, + label = "W1 <=> W4", + degeneracy = 1, + kinetics = Arrhenius(A=(264300, 's^-1'), n=1.839, Ea=(33.509, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 2, + label = "W1 <=> W14", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(7.179e+07, 's^-1'), n=1.101, Ea=(27.148, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 3, + label = "W1 <=> W16", + degeneracy = 1, + kinetics = Arrhenius(A=(120000, 's^-1'), n=2.099, Ea=(35.296, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 4, + label = "C6H5 + C4H4 <=> W1", + degeneracy = 1, + kinetics = Arrhenius( + A = (32420, 'cm^3/(mol*s)'), + n = 2.179, + Ea = (-0.282, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 5, + label = "W1 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.456e+08, 's^-1'), n=1.511, Ea=(40.052, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "W2 <=> W8", + degeneracy = 1, + kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.69, Ea=(20.376, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "W2 <=> W19", + degeneracy = 1, + kinetics = Arrhenius(A=(9.423e+09, 's^-1'), n=0.834, Ea=(24.235, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 8, + label = "C6H5 + C4H4 <=> W2", + degeneracy = 1, + kinetics = Arrhenius( + A = (392600, 'cm^3/(mol*s)'), + n = 2.192, + Ea = (4.297, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 9, + label = "W3 <=> W7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.62e+09, 's^-1'), n=1.05, Ea=(31.179, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 10, + label = "W3 <=> W19", + degeneracy = 1, + kinetics = Arrhenius(A=(3.233e+11, 's^-1'), n=0.39, Ea=(35.846, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 11, + label = "W3 <=> W20", + degeneracy = 1, + kinetics = Arrhenius(A=(1.806e+09, 's^-1'), n=1.172, Ea=(51.258, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 12, + label = "C6H5 + C4H4 <=> W3", + degeneracy = 1, + kinetics = Arrhenius( + A = (44410, 'cm^3/(mol*s)'), + n = 2.177, + Ea = (1.454, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 13, + label = "W4 <=> W5", + degeneracy = 1, + kinetics = Arrhenius(A=(6.09e+08, 's^-1'), n=0.695, Ea=(6.499, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 14, + label = "W5 <=> W6", + degeneracy = 1, + kinetics = Arrhenius(A=(9.346e+08, 's^-1'), n=1.296, Ea=(39.967, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 15, + label = "W7 <=> W6", + degeneracy = 1, + kinetics = Arrhenius(A=(2.983e+12, 's^-1'), n=-0.321, Ea=(5.655, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 16, + label = "W9 <=> W7", + degeneracy = 1, + kinetics = Arrhenius(A=(65110, 's^-1'), n=2.209, Ea=(29.053, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 17, + label = "W17 <=> W7", + degeneracy = 1, + kinetics = Arrhenius(A=(4.323e+10, 's^-1'), n=0.901, Ea=(33.428, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 18, + label = "W9 <=> W8", + degeneracy = 1, + kinetics = Arrhenius(A=(1.126e+14, 's^-1'), n=-0.355, Ea=(28.539, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 19, + label = "W9 <=> W10", + degeneracy = 1, + kinetics = Arrhenius(A=(1.048e+09, 's^-1'), n=0.924, Ea=(30.972, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 20, + label = "W10 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.076e+12, 's^-1'), n=0.597, Ea=(36.928, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 21, + label = "W11 <=> W10", + degeneracy = 1, + kinetics = Arrhenius(A=(1.899e+10, 's^-1'), n=0.97, Ea=(33.321, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 22, + label = "W10 <=> W13", + degeneracy = 1, + kinetics = Arrhenius(A=(6.258e+10, 's^-1'), n=0.21, Ea=(7.415, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 23, + label = "W10 <=> W20", + degeneracy = 1, + kinetics = Arrhenius(A=(7.56e+08, 's^-1'), n=1.408, Ea=(41.295, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 24, + label = "W14 <=> W15", + degeneracy = 1, + kinetics = Arrhenius(A=(1.881e+08, 's^-1'), n=1.062, Ea=(16.546, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 25, + label = "W16 <=> W15", + degeneracy = 1, + kinetics = Arrhenius(A=(8.443e+10, 's^-1'), n=0.474, Ea=(23.82, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 26, + label = "W16 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.394e+10, 's^-1'), n=1.133, Ea=(39.957, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 27, + label = "W7 <=> W20", + degeneracy = 1, + kinetics = Arrhenius(A=(1.658e+09, 's^-1'), n=0.699, Ea=(7.063, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 28, + label = "W20 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.951e+13, 's^-1'), n=0.612, Ea=(49.045, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 29, + label = "C6H5 + C4H4 <=> W14", + degeneracy = 1, + kinetics = Arrhenius(A=(1571, 'cm^3/(mol*s)'), n=2.63, Ea=(2.072, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 30, + label = "P1 + H <=> W6", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.824e+09, 'cm^3/(mol*s)'), + n = 1.551, + Ea = (4.518, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 31, + label = "P1 + H <=> W13", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.785e+08, 'cm^3/(mol*s)'), + n = 1.663, + Ea = (10.356, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 32, + label = "P4 + H <=> W3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.163e+11, 'cm^3/(mol*s)'), + n = 1.054, + Ea = (3.968, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 33, + label = "P4 + H <=> W9", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.786e+08, 'cm^3/(mol*s)'), + n = 1.533, + Ea = (3.846, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 34, + label = "P5 + H <=> W3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.278e+08, 'cm^3/(mol*s)'), + n = 1.505, + Ea = (5.344, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 35, + label = "P5 + H <=> W20", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.149e+09, 'cm^3/(mol*s)'), + n = 1.595, + Ea = (4.014, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 36, + label = "P6 + H <=> W14", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.081e+08, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (6.797, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 37, + label = "W14 <=> W1", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(7.809e+07, 's^-1'), n=1.057, Ea=(15.061, 'kcal/mol'), T0=(1, 'K')), +) + From f4a8333ebe40715dc17ac983831bba0a89cefbb4 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 16:24:46 -0500 Subject: [PATCH 10/20] Created kinetic library, 2016_Mebel_C9H9_highP, for C9H9 PES calculated using G3(MP2,CC)+TST. PES includes indene + H formation through all of the following pathways: 1. benzyl + C2H2 2. phenyl + allene 3. 1-phenylallyl isomerization --- .../2016_Mebel_C9H9_highP/dictionary.txt | 515 +++++++++++++++++ .../2016_Mebel_C9H9_highP/reactions.py | 543 ++++++++++++++++++ 2 files changed, 1058 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/dictionary.txt new file mode 100644 index 0000000000..d942f574fd --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/dictionary.txt @@ -0,0 +1,515 @@ +W8_9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u1 p0 c0 {1,S} {8,S} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,S} {9,D} {11,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +H2CCCH2 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +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} + +phenyl-allene +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {4,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +W24 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {2,S} {3,B} {6,B} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {16,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 C u1 p0 c0 {1,S} {17,S} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +W22 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {13,S} +2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {2,S} {3,B} {7,B} +5 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {3,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +W23 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {4,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} + +W20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {17,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {6,B} {7,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {4,B} {5,B} {15,S} +8 C u0 p0 c0 {1,S} {9,D} {13,S} +9 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {9,S} + +W21 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {9,B} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {3,D} {17,S} {18,S} +9 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +W29 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {4,D} {8,S} {14,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u1 p0 c0 {6,S} {7,S} {15,S} +9 C u0 p0 c0 {3,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +W45 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {14,S} +8 C u1 p0 c0 {2,S} {15,S} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +HCCCH3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {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} + +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} + +phenylacetylene +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {2,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} + +P2 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {4,B} {6,B} {16,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {2,S} {8,T} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} + +P4 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +W3_4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +phenyl +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +W31 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {1,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {5,D} {9,S} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {17,S} +9 C u1 p0 c0 {7,S} {8,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +Indene +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} + +benzyl +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {8,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {9,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C2H2 +1 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + +W18 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 C u0 p0 c0 {1,S} {6,D} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {14,S} +7 C u0 p0 c0 {3,D} {9,S} {17,S} +8 C u0 p0 c0 {5,D} {9,S} {18,S} +9 C u1 p0 c0 {7,S} {8,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +W15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u1 p0 c0 {7,S} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +W13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {4,B} {9,B} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 C u1 p0 c0 {3,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +W11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +W6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {8,D} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 C u1 p0 c0 {2,S} {17,S} {18,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +W5 +multiplicity 2 +1 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {9,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {1,S} {9,D} {18,S} +9 C u1 p0 c0 {2,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +W1_2 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {18,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py new file mode 100644 index 0000000000..9da43a410d --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py @@ -0,0 +1,543 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2016_Mebel_C9H9_highP" +shortDesc = u"" +longDesc = u""" +TST calculations on C9H9 PES (G3(MP2,CC)//B3LYP/6-311G**) of: + +Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., +Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene. +Faraday Discuss. 2016, 195, 637-670. + +PES connects all of the following to Indene + H formation: +1. Benzyl + C2H2 +2. Phenyl + Allene +3. 1-Phenylallyl Isomerizations + +""" +entry( + index = 1, + label = "W1_2 <=> W5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "W1_2 <=> W8_9", + degeneracy = 1, + kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "W1_2 <=> W31", + degeneracy = 1, + kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "W3_4 <=> W13", + degeneracy = 1, + kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 5, + label = "W3_4 <=> W31", + degeneracy = 1, + kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 6, + label = "W3_4 <=> W6", + degeneracy = 1, + kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 7, + label = "W5 <=> W8_9", + degeneracy = 1, + kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 8, + label = "W6 <=> W13", + degeneracy = 1, + kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 9, + label = "W6 <=> W29", + degeneracy = 1, + kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 10, + label = "W8_9 <=> W20", + degeneracy = 1, + kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 11, + label = "W8_9 <=> W11", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 12, + label = "W8_9 <=> W15", + degeneracy = 1, + kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 13, + label = "W8_9 <=> W21", + degeneracy = 1, + kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 14, + label = "W11 <=> W21", + degeneracy = 1, + kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 15, + label = "W11 <=> W29", + degeneracy = 1, + kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 16, + label = "W11 <=> W20", + degeneracy = 1, + kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 17, + label = "W21 <=> W22", + degeneracy = 1, + kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 18, + label = "W21 <=> W24", + degeneracy = 1, + kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 19, + label = "W21 <=> W20", + degeneracy = 1, + kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 20, + label = "W20 <=> W18", + degeneracy = 1, + kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 21, + label = "W45 <=> W23", + degeneracy = 1, + kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 22, + label = "W45 <=> W24", + degeneracy = 1, + kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 23, + label = "phenyl + HCCCH3 <=> W1_2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.075e+06, 'cm^3/(mol*s)'), + n = 2.038, + Ea = (3.037, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 24, + label = "phenyl + HCCCH3 <=> W3_4", + degeneracy = 1, + kinetics = Arrhenius( + A = (630400, 'cm^3/(mol*s)'), + n = 2.103, + Ea = (6.093, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 25, + label = "phenyl + H2CCCH2 <=> W6", + degeneracy = 1, + kinetics = Arrhenius( + A = (28890, 'cm^3/(mol*s)'), + n = 2.595, + Ea = (3.241, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 26, + label = "phenyl + H2CCCH2 <=> W11", + degeneracy = 1, + kinetics = Arrhenius(A=(4578, 'cm^3/(mol*s)'), n=2.53, Ea=(1.932, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 27, + label = "benzyl + C2H2 <=> W20", + degeneracy = 1, + kinetics = Arrhenius( + A = (892300, 'cm^3/(mol*s)'), + n = 2.091, + Ea = (11.371, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 28, + label = "Indene + H <=> W15", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.954e+07, 'cm^3/(mol*s)'), + n = 1.548, + Ea = (4.985, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 29, + label = "Indene + H <=> W22", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.514e+08, 'cm^3/(mol*s)'), + n = 1.545, + Ea = (3.073, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 30, + label = "Indene + H <=> W23", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.739e+10, 'cm^3/(mol*s)'), + n = 0.881, + Ea = (-0.465, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 31, + label = "Indene + H <=> W18", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.379e+07, 'cm^3/(mol*s)'), + n = 1.723, + Ea = (7.429, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 32, + label = "P2 + H <=> W1_2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.639e+10, 'cm^3/(mol*s)'), + n = 1.06, + Ea = (4.834, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 33, + label = "P2 + H <=> W5", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.492e+10, 'cm^3/(mol*s)'), + n = 1.051, + Ea = (3.163, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 34, + label = "phenyl-allene + H <=> W1_2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.175e+08, 'cm^3/(mol*s)'), + n = 1.505, + Ea = (2.462, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 35, + label = "phenyl-allene + H <=> W8_9", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.339e+08, 'cm^3/(mol*s)'), + n = 1.587, + Ea = (2.425, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 36, + label = "phenyl-allene + H <=> W11", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.113e+08, 'cm^3/(mol*s)'), + n = 1.511, + Ea = (4.384, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 37, + label = "P4 + H <=> W11", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.255e+11, 'cm^3/(mol*s)'), + n = 1.005, + Ea = (3.143, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 38, + label = "P4 + H <=> W20", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.276e+10, 'cm^3/(mol*s)'), + n = 1.103, + Ea = (4.911, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 39, + label = "phenylacetylene + CH3 <=> W3_4", + degeneracy = 1, + kinetics = Arrhenius( + A = (563200, 'cm^3/(mol*s)'), + n = 2.488, + Ea = (11.733, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 40, + label = "phenylacetylene + CH3 <=> W5", + degeneracy = 1, + kinetics = Arrhenius( + A = (713400, 'cm^3/(mol*s)'), + n = 2.58, + Ea = (7.568, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From 10a57abbaf1a2acc327b565f1a2ffa1180b70e5b Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 16:31:05 -0500 Subject: [PATCH 11/20] Created kinetic library, 2016_Mebel_Indene_CH3_highP, for methylation of indene calculated using G3(MP2,CC)+TST. --- .../dictionary.txt | 144 ++++++++++++++++++ .../2016_Mebel_Indene_CH3_highP/reactions.py | 94 ++++++++++++ 2 files changed, 238 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/dictionary.txt new file mode 100644 index 0000000000..fb161a64a8 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/dictionary.txt @@ -0,0 +1,144 @@ +3_methylindene +1 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {5,B} {7,B} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 C u0 p0 c0 {3,B} {4,S} {8,B} +6 C u0 p0 c0 {1,S} {4,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +1_methylindene +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {7,S} {8,B} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {3,B} {10,B} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {20,S} +8 C u0 p0 c0 {4,B} {9,B} {16,S} +9 C u0 p0 c0 {8,B} {10,B} {18,S} +10 C u0 p0 c0 {6,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +2_methylindene +1 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {2,S} {6,D} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u0 p0 c0 {3,D} {5,S} {20,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {17,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {6,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} + +Indene +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {5,S} {7,B} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {13,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} + +W1 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {8,B} +5 C u0 p0 c0 {2,S} {4,B} {7,B} +6 C u1 p0 c0 {1,S} {2,S} {17,S} +7 C u0 p0 c0 {5,B} {9,B} {18,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,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} +21 H u0 p0 c0 {10,S} + +W2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {5,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {20,S} +10 C u0 p0 c0 {8,B} {9,B} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,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} +21 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py new file mode 100644 index 0000000000..ff3939f48a --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py @@ -0,0 +1,94 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2016_Mebel_Indene_CH3_highP" +shortDesc = u"G3(MP2,CC)//B3LYP" +longDesc = u""" +PES for methylation of indene, calculated using +G3(MP2,CC)//B3LYP+TST. Taken from: + +Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., +Pressure-dependent rate constants for PAH growth: +formation of indene and its conversion to naphthalene. +Faraday Discuss. 2016, 195, 637-670. +""" +entry( + index = 1, + label = "3_methylindene + H <=> W1", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.059e+08, 'cm^3/(mol*s)'), + n = 1.596, + Ea = (4.69, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "1_methylindene + H <=> W1", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.904e+08, 'cm^3/(mol*s)'), + n = 1.534, + Ea = (3.418, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "Indene + CH3 <=> W1", + degeneracy = 1, + kinetics = Arrhenius( + A = (3206, 'cm^3/(mol*s)'), + n = 2.611, + Ea = (8.195, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "2_methylindene + H <=> W2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.441e+08, 'cm^3/(mol*s)'), + n = 1.514, + Ea = (2.403, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 5, + label = "Indene + CH3 <=> W2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5064, 'cm^3/(mol*s)'), + n = 2.608, + Ea = (5.867, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From ba9c43fd57fbff33854c227c3b5c03d4fbfd54e2 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 16:37:31 -0500 Subject: [PATCH 12/20] Created kinetic library, 2005_Ismail_C6H5_C4H6_highP, for phenyl radical + 1,3-butadiene PES calculated using B3LYP + TST. --- .../dictionary.txt | 184 ++++++++++++++++++ .../2005_Ismail_C6H5_C4H6_highP/reactions.py | 91 +++++++++ 2 files changed, 275 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/dictionary.txt new file mode 100644 index 0000000000..9dabb2e18d --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/dictionary.txt @@ -0,0 +1,184 @@ +benzene +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {5,S} + +trihydronaphthalene +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 C u1 p0 c0 {1,S} {9,S} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +phenyl +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {5,B} {7,S} +3 C u0 p0 c0 {1,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +1_4_dihydro_naphthalene +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {1,S} {3,B} {8,B} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {2,S} {5,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {4,B} {10,B} {20,S} +9 C u0 p0 c0 {7,B} {10,B} {18,S} +10 C u0 p0 c0 {8,B} {9,B} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {8,S} + +1_3_butadiene +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +3_phenyl_buten_4_yl +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {1,S} {10,D} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {16,S} +9 C u1 p0 c0 {1,S} {18,S} {19,S} +10 C u0 p0 c0 {3,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +1_phenyl_1_3_butadiene +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,D} {13,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {1,B} {8,B} {18,S} +5 C u0 p0 c0 {2,D} {9,S} {11,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {12,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {9,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +4_phenyl_buten_3_yl +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u1 p0 c0 {1,S} {9,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {2,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {3,S} {10,D} {14,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +1_3_butadien_1_yl +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +1_3_butadien_2_yl +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {3,D} +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} +9 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py new file mode 100644 index 0000000000..2ada0cf246 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py @@ -0,0 +1,91 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2005_Ismail_C6H5_C4H6_highP" +shortDesc = u"B3LYP" +longDesc = u""" +Phenyl radical + 1,3-butadiene PES calculated using B3LYP + TST. + +Taken from: + +Ismail, H.; Park, J.; Wong, B. M.; Green Jr, W. H.; Lin, M. C., +A theoretical and experimental kinetic study of phenyl radical addition to butadiene. +Proc. Combust. Inst. 2005, 30, 1049-1056. +""" +entry( + index = 1, + label = "phenyl + 1_3_butadiene <=> 4_phenyl_buten_3_yl", + degeneracy = 1, + kinetics = Arrhenius(A=(813000, 'cm^3/(mol*s)'), n=2.56, Ea=(0, 'kJ/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "phenyl + 1_3_butadiene <=> 3_phenyl_buten_4_yl", + degeneracy = 1, + kinetics = Arrhenius(A=(47900, 'cm^3/(mol*s)'), n=2.65, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl", + degeneracy = 1, + kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl", + degeneracy = 1, + kinetics = Arrhenius(A=(31600, 'cm^3/(mol*s)'), n=3.11, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 5, + label = "4_phenyl_buten_3_yl <=> trihydronaphthalene", + degeneracy = 1, + kinetics = Arrhenius(A=(324000, 's^-1'), n=1.64, Ea=(110.61, 'kJ/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 6, + label = "4_phenyl_buten_3_yl <=> 1_phenyl_1_3_butadiene + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.61e+07, 's^-1'), n=2.11, Ea=(161.62, 'kJ/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 7, + label = "trihydronaphthalene <=> 1_4_dihydro_naphthalene + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.38e+10, 's^-1'), n=1.25, Ea=(92.6, 'kJ/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From f5b287c9c671d347ecf9c2fe706f16a3fa649078 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 16:48:39 -0500 Subject: [PATCH 13/20] Created kinetic library, 2016_Mebel_C10H9_highP, for C10H9 PES calculated using G3(MP2,CC)+TST. PES includes formation of naphthalene+H through: 1. H-assisted benzofulvene isomerization 2. Isomerization of Benzyl + Propargyl Radical Recombination products 3. Methylene walk --- .../2016_Mebel_C10H9_highP/dictionary.txt | 523 ++++++++++++++++++ .../2016_Mebel_C10H9_highP/reactions.py | 267 +++++++++ 2 files changed, 790 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/dictionary.txt new file mode 100644 index 0000000000..2619aa46f3 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/dictionary.txt @@ -0,0 +1,523 @@ +C6H4C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,D} {14,S} {15,S} +8 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +P114 +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,D} {5,S} {11,S} +4 C u0 p0 c0 {2,D} {6,S} {14,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 C u1 p0 c0 {10,S} {17,S} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {8,S} {9,T} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +W101 +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u1 p0 c0 {1,S} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {6,S} {8,B} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {19,S} +9 C u0 p0 c0 {7,B} {10,B} {17,S} +10 C u0 p0 c0 {8,B} {9,B} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {8,S} + +W5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {17,S} {18,S} +10 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +W112 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {6,B} {7,B} {18,S} +9 C u0 p0 c0 {4,S} {10,D} {19,S} +10 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +W111 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {10,D} {15,S} +8 C u1 p0 c0 {2,S} {16,S} {17,S} +9 C u0 p0 c0 {10,D} {18,S} {19,S} +10 C u0 p0 c0 {7,D} {9,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} + +W117 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,B} {8,B} +5 C u0 p0 c0 {3,S} {4,B} {7,B} +6 C u1 p0 c0 {1,S} {2,S} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {4,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +W115 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {6,B} {8,B} +6 C u0 p0 c0 {3,S} {5,B} {7,B} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +W119 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {16,S} +8 C u0 p0 c0 {7,B} {9,B} {14,S} +9 C u0 p0 c0 {6,B} {8,B} {15,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W118 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,B} {9,B} {15,S} +6 C u1 p0 c0 {3,S} {8,S} {19,S} +7 C u0 p0 c0 {3,B} {10,B} {18,S} +8 C u0 p0 c0 {4,D} {6,S} {14,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 C u0 p0 c0 {7,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} + +P2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +P1 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {8,B} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +P5 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {16,S} {17,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +C2H2 +1 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + +P109 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,D} {3,S} {15,S} +5 C u0 p0 c0 {2,D} {3,S} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {11,S} +7 C u0 p0 c0 {1,S} {9,D} {12,S} +8 C u0 p0 c0 {6,D} {9,S} {14,S} +9 C u0 p0 c0 {7,D} {8,S} {13,S} +10 C u0 p0 c0 {3,D} {17,S} {18,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {10,S} + +P105 +1 C u0 p0 c0 {2,S} {4,S} {9,D} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {5,D} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {14,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 C u0 p0 c0 {10,D} {15,S} {18,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {1,D} {8,D} +10 C u0 p0 c0 {2,D} {7,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} + +W13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,B} {7,B} +5 C u0 p0 c0 {4,B} {6,S} {8,B} +6 C u1 p0 c0 {2,S} {5,S} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {19,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} + +W6 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,B} {4,S} {8,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {19,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} + +W102 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {6,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {3,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W103 +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,B} {8,B} +4 C u0 p0 c0 {3,B} {5,B} {14,S} +5 C u0 p0 c0 {4,B} {6,B} {15,S} +6 C u0 p0 c0 {5,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {3,B} {7,B} {9,S} +9 C u1 p0 c0 {8,S} {10,D} +10 C u0 p0 c0 {9,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W104 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {4,S} {5,D} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {10,D} +5 C u0 p0 c0 {1,S} {3,D} {15,S} +6 C u0 p0 c0 {3,S} {9,D} {19,S} +7 C u0 p0 c0 {4,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {18,S} +10 C u1 p0 c0 {2,S} {4,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {6,S} + +W106 +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,B} {6,S} {8,B} +4 C u0 p0 c0 {3,B} {5,S} {7,B} +5 C u1 p0 c0 {2,S} {4,S} {19,S} +6 C u0 p0 c0 {2,D} {3,S} {14,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {10,B} {18,S} +9 C u0 p0 c0 {7,B} {10,B} {16,S} +10 C u0 p0 c0 {8,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} + +W107 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,D} {7,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {1,S} {3,D} {13,S} +6 C u0 p0 c0 {3,S} {8,D} {14,S} +7 C u0 p0 c0 {2,S} {9,D} {17,S} +8 C u0 p0 c0 {6,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W108 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u1 p0 c0 {3,S} {4,S} {16,S} +6 C u0 p0 c0 {2,B} {8,B} {13,S} +7 C u0 p0 c0 {4,B} {9,B} {15,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {14,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {16,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {5,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {14,S} +10 C u1 p0 c0 {1,S} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/reactions.py new file mode 100644 index 0000000000..183011d603 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP/reactions.py @@ -0,0 +1,267 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2016_Mebel_C10H9_highP" +shortDesc = u"G3(MP2,CC)//B3LYP" +longDesc = u""" +C10H9 PES that includes naphthalene + H formation through: + +1. H-assisted benzofulvene isomerization +2. Isomerization of Benzyl + Propargl Radical Recombination Products +3. Methylene-walk + +Taken from: + +Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., Pressure-dependent rate constants for PAH growth: +ormation of indene and its conversion to naphthalene. Faraday Discuss. 2016, 195, 637-670. +""" +entry( + index = 1, + label = "W5 <=> W6", + degeneracy = 1, + kinetics = Arrhenius(A=(4.57e+10, 's^-1'), n=0.43, Ea=(1.924, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 2, + label = "W5 <=> W8", + degeneracy = 1, + kinetics = Arrhenius(A=(6.311e+09, 's^-1'), n=0.537, Ea=(2.307, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 3, + label = "W8 <=> W13", + degeneracy = 1, + kinetics = Arrhenius(A=(2.588e+10, 's^-1'), n=0.535, Ea=(9.58, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 4, + label = "W6 <=> W13", + degeneracy = 1, + kinetics = Arrhenius(A=(4.53e+12, 's^-1'), n=0.189, Ea=(29.234, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 5, + label = "W101 <=> W8", + degeneracy = 1, + kinetics = Arrhenius(A=(8.964e+07, 's^-1'), n=1.633, Ea=(47.984, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "W8 <=> W102", + degeneracy = 1, + kinetics = Arrhenius(A=(2.429e+08, 's^-1'), n=1.267, Ea=(24.384, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "W5 <=> W103", + degeneracy = 1, + kinetics = Arrhenius(A=(1.193e+07, 's^-1'), n=1.425, Ea=(7.283, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 8, + label = "W104 <=> W6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.09e+11, 's^-1'), n=0.703, Ea=(23.53, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 9, + label = "W102 <=> W103", + degeneracy = 1, + kinetics = Arrhenius(A=(3.017e+13, 's^-1'), n=0.272, Ea=(49.677, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 10, + label = "W103 <=> W104", + degeneracy = 1, + kinetics = Arrhenius(A=(2.69e+10, 's^-1'), n=0.239, Ea=(33.778, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 11, + label = "W106 <=> W107", + degeneracy = 1, + kinetics = Arrhenius(A=(7.423e+08, 's^-1'), n=1.522, Ea=(63.602, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 12, + label = "W106 <=> W108", + degeneracy = 1, + kinetics = Arrhenius(A=(68.8, 's^-1'), n=3.351, Ea=(60.931, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 13, + label = "W107 <=> W108", + degeneracy = 1, + kinetics = Arrhenius(A=(1.548e+09, 's^-1'), n=0.934, Ea=(9.114, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 14, + label = "W108 <=> W111", + degeneracy = 1, + kinetics = Arrhenius(A=(3.279e+13, 's^-1'), n=0.395, Ea=(53.699, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 15, + label = "W112 <=> W118", + degeneracy = 1, + kinetics = Arrhenius(A=(9.753e+08, 's^-1'), n=1.291, Ea=(40.177, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 16, + label = "W6 <=> W118", + degeneracy = 1, + kinetics = Arrhenius(A=(3.93e+07, 's^-1'), n=1.684, Ea=(33.806, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 17, + label = "W13 <=> W107", + degeneracy = 1, + kinetics = Arrhenius(A=(9.161e+12, 's^-1'), n=0.277, Ea=(28.025, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 18, + label = "W108 <=> W115", + degeneracy = 1, + kinetics = Arrhenius(A=(3.473e+12, 's^-1'), n=0.247, Ea=(55.262, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 19, + label = "W111 <=> W112", + degeneracy = 1, + kinetics = Arrhenius(A=(6.748e+10, 's^-1'), n=0.262, Ea=(19.926, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 20, + label = "W115 <=> W117", + degeneracy = 1, + kinetics = Arrhenius(A=(2.401e+08, 's^-1'), n=1.453, Ea=(42.614, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 21, + label = "W117 <=> W118", + degeneracy = 1, + kinetics = Arrhenius(A=(3.998e+12, 's^-1'), n=0.237, Ea=(16.277, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 22, + label = "W102 <=> W119", + degeneracy = 1, + kinetics = Arrhenius(A=(1.181e+10, 's^-1'), n=0.964, Ea=(32.063, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 23, + label = "C6H4C2H3 + C2H2 <=> W5", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.12e+07, 'cm^3/(mol*s)'), + n = 1.489, + Ea = (4.331, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 24, + label = "W6 <=> P1 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.567e+11, 's^-1'), n=0.787, Ea=(28.205, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 25, + label = "W8 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.191e+09, 's^-1'), n=1.264, Ea=(30.816, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 26, + label = "W5 <=> P5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.304e+10, 's^-1'), n=1.16, Ea=(37.552, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 27, + label = "W101 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.05e+10, 's^-1'), n=1.329, Ea=(52.477, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 28, + label = "W102 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.923e+11, 's^-1'), n=0.777, Ea=(40.274, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 29, + label = "W103 <=> P105 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.568e+11, 's^-1'), n=0.972, Ea=(78.037, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 30, + label = "W107 <=> P109 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.249e+08, 's^-1'), n=1.2, Ea=(27.426, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 31, + label = "W118 <=> P1 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.956e+11, 's^-1'), n=0.789, Ea=(32.262, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 32, + label = "W106 <=> P109 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.427e+09, 's^-1'), n=1.431, Ea=(66.532, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 33, + label = "W108 <=> P109 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.893e+15, 's^-1'), n=-0.16, Ea=(65.494, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 34, + label = "W111 <=> P114 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.89e+16, 's^-1'), n=-0.28, Ea=(68.378, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 35, + label = "W119 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.234e+12, 's^-1'), n=0.766, Ea=(43.611, 'kcal/mol'), T0=(1, 'K')), +) + From c7fefc109089941cc16a7fde2c6f146cd7e82cf0 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 16:54:49 -0500 Subject: [PATCH 14/20] Created kinetic library, 2012_Matsugi_C3H3_C7H7_highP, for benzyl + propargyl radical recombination and isomerization, calculated using CASPT2/cc-pVTZ//B3LYP. --- .../dictionary.txt | 274 ++++++++++++++++++ .../2012_Matsugi_C3H3_C7H7_highP/reactions.py | 125 ++++++++ 2 files changed, 399 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/dictionary.txt new file mode 100644 index 0000000000..930aef0d16 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/dictionary.txt @@ -0,0 +1,274 @@ +P9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {6,B} +3 C u0 p0 c0 {2,B} {4,S} {7,B} +4 C u0 p0 c0 {3,S} {5,S} {10,D} +5 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u0 p0 c0 {4,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C3H3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +P5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {4,B} {6,B} +3 C u0 p0 c0 {1,S} {5,S} {10,D} +4 C u0 p0 c0 {2,B} {5,S} {7,B} +5 C u1 p0 c0 {3,S} {4,S} {13,S} +6 C u0 p0 c0 {2,B} {9,B} {17,S} +7 C u0 p0 c0 {4,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 C u0 p0 c0 {3,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W17 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u0 p0 c0 {3,B} {4,S} {7,B} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +W14 +multiplicity 3 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {5,S} {10,D} +5 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +W10 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u0 p0 c0 {2,S} {5,B} {7,B} +5 C u0 p0 c0 {1,S} {4,B} {6,B} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 C u0 p0 c0 {4,B} {9,B} {18,S} +8 C u0 p0 c0 {6,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 C u0 p0 c0 {3,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +P10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {10,D} +3 C u0 p0 c0 {2,S} {4,B} {7,B} +4 C u0 p0 c0 {3,B} {5,S} {6,B} +5 C u1 p0 c0 {1,S} {4,S} {13,S} +6 C u0 p0 c0 {4,B} {8,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {17,S} +8 C u0 p0 c0 {6,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {16,S} +10 C u0 p0 c0 {2,D} {18,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +W4 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {13,S} +5 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 C u0 p0 c0 {2,D} {17,S} {18,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +W3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {17,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 C u0 p0 c0 {3,D} {18,S} {19,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,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 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} + +W2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {18,S} +5 C u0 p0 c0 {1,S} {10,D} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {4,B} {7,B} {17,S} +9 C u0 p0 c0 {10,D} {19,S} {20,S} +10 C u0 p0 c0 {5,D} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} + +W1 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {8,B} {19,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {8,B} {17,S} +8 C u0 p0 c0 {5,B} {7,B} {18,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {9,T} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {10,S} + +W8 +multiplicity 3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {2,S} {5,S} {10,D} +5 C u1 p0 c0 {1,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {8,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 C u0 p0 c0 {4,D} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/reactions.py new file mode 100644 index 0000000000..32010463db --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2012_Matsugi_C3H3_C7H7_highP/reactions.py @@ -0,0 +1,125 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2012_Matsugi_C3H3_C7H7_highP" +shortDesc = u"CASPT2/cc-pVTZ//B3LYP" +longDesc = u""" +Benzyl + Propargyl radical recombination PES, calculated using CASPT2/cc-pVTZ//B3LYP + TST. + +Taken from: + +Matsugi, A.; Miyoshi, A., Computational study on the recombination reaction between benzyl and propargyl radicals. +Int. J. Chem. Kinet. 2012, 44, 206-218. +""" +entry( + index = 1, + label = "C3H3 + C7H7 <=> W1", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.781e+17, 'cm^3/(mol*s)'), + n = -1.568, + Ea = (0.4547, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 2, + label = "C3H3 + C7H7 <=> W2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.144e+19, 'cm^3/(mol*s)'), + n = -2.163, + Ea = (1.195, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 3, + label = "W1 <=> W4", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(2.214e+09, 's^-1'), n=0.749, Ea=(47.859, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 4, + label = "W4 <=> W1", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(3.213e+11, 's^-1'), n=0.07, Ea=(18.329, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 5, + label = "W2 <=> W3", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(4.484e+11, 's^-1'), n=0.032, Ea=(50.631, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "W3 <=> W2", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(3.626e+11, 's^-1'), n=0.119, Ea=(18.066, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "W4 <=> W8", + degeneracy = 1, + kinetics = Arrhenius(A=(3.208e+11, 's^-1'), n=0.001, Ea=(25.838, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 8, + label = "W8 <=> W10", + degeneracy = 1, + kinetics = Arrhenius(A=(1.949e+11, 's^-1'), n=0.486, Ea=(5.464, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 9, + label = "W10 <=> P5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.431e+15, 's^-1'), n=-0.34, Ea=(77.615, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 10, + label = "W2 <=> W14", + degeneracy = 1, + kinetics = Arrhenius(A=(5.623e+09, 's^-1'), n=0.522, Ea=(43.633, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 11, + label = "W14 <=> W17", + degeneracy = 1, + kinetics = Arrhenius(A=(7.437e+08, 's^-1'), n=1.045, Ea=(15.153, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 12, + label = "W17 <=> P9 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.081e+15, 's^-1'), n=-0.263, Ea=(86.584, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 13, + label = "W17 <=> P10 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.899e+16, 's^-1'), n=-0.42, Ea=(88.738, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 14, + label = "W14 <=> P9 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.401e+11, 's^-1'), n=0.549, Ea=(19.678, 'kcal/mol'), T0=(1, 'K')), +) + From 27cdf874a1e81db46ba154ca08b98bf22cb48408 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 17:00:09 -0500 Subject: [PATCH 15/20] Created new kinetic library, phenyl_diacetylene_effective, for effective isomerization of phenyl + diacetylene adduct to either benzofulvenyl or 2-naphthyl radical, taking into account the rate-limiting trans-cis isomerization of the adduct (CBS-QB3+TST calculated). --- .../dictionary.txt | 60 +++++++++++++++++++ .../phenyl_diacetylene_effective/reactions.py | 31 ++++++++++ 2 files changed, 91 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/dictionary.txt new file mode 100644 index 0000000000..71594775db --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/dictionary.txt @@ -0,0 +1,60 @@ +i2_trans +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 C u0 p0 c0 {4,D} {9,S} {16,S} +8 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {7,S} {10,T} +10 C u0 p0 c0 {9,T} {17,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} + +i3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {6,B} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {2,B} {8,B} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {1,B} {9,B} {15,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {6,B} {8,B} {11,S} +10 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {9,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} + +i4 +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,B} {5,B} +2 C u0 p0 c0 {1,B} {3,B} {8,B} +3 C u0 p0 c0 {2,B} {6,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {13,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {10,B} {17,S} +10 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py new file mode 100644 index 0000000000..8569412318 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py @@ -0,0 +1,31 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "phenyl_diacetylene_effective" +shortDesc = u"CBS-QB3" +longDesc = u""" +Effective rate for an adduct of phenyl radical + diacetylene to form either benzofulvenyl or 2-naphthyl radical. +Rate-limiting step is trans-cis isomerization of the adduct, calculated using CBS-QB3+TST. +""" +entry( + index = 1, + label = "i2_trans <=> i3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.670, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "i2_trans <=> i4", + degeneracy = 1, + kinetics=Arrhenius(A=(2.992e+11, 's^-1'), n=0.670, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From a6b7a038000993c10ad0fbec2d688c799908f016 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 17:42:53 -0500 Subject: [PATCH 16/20] Created kinetic library, 2017_Mebel_C6H4C2H_C2H2_highP, for part of HACA, calculated using G3(MP2,CC)//B3LYP. --- .../dictionary.txt | 236 ++++++++++++++++++ .../reactions.py | 179 +++++++++++++ 2 files changed, 415 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/dictionary.txt new file mode 100644 index 0000000000..93f7410795 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/dictionary.txt @@ -0,0 +1,236 @@ +P2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {9,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {11,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {10,S} {16,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {8,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} + +P3 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {16,S} +9 C u0 p0 c0 {7,D} {10,D} +10 C u0 p0 c0 {8,D} {9,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +P1 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {2,S} {9,T} +8 C u0 p0 c0 {1,S} {10,T} +9 C u0 p0 c0 {7,T} {15,S} +10 C u0 p0 c0 {8,T} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} + +W3_6 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {1,B} {8,B} {11,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 C u0 p0 c0 {4,B} {9,B} {12,S} +9 C u0 p0 c0 {5,B} {8,B} {13,S} +10 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {10,S} + +P4 +1 C u0 p0 c0 {3,D} {4,S} {6,S} +2 C u0 p0 c0 {3,S} {5,S} {8,D} +3 C u0 p0 c0 {1,D} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {10,S} {14,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 C u0 p0 c0 {3,S} {10,T} +10 C u0 p0 c0 {7,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +P5 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {9,S} +3 C u0 p0 c0 {1,S} {8,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {3,D} {15,S} {16,S} +9 C u0 p0 c0 {2,S} {10,T} +10 C u0 p0 c0 {3,S} {9,T} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +W7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,S} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u0 p0 c0 {1,B} {6,B} {11,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 C u0 p0 c0 {2,S} {10,D} {15,S} +9 C u0 p0 c0 {3,D} {16,S} {17,S} +10 C u1 p0 c0 {3,S} {8,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +W5 +multiplicity 2 +1 C u0 p0 c0 {3,B} {4,B} {5,S} +2 C u0 p0 c0 {3,S} {6,S} {9,D} +3 C u0 p0 c0 {1,B} {2,S} {10,B} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 C u0 p0 c0 {4,B} {8,B} {11,S} +8 C u0 p0 c0 {7,B} {10,B} {15,S} +9 C u0 p0 c0 {2,D} {16,S} {17,S} +10 C u1 p0 c0 {3,B} {8,B} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} + +W4 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {1,B} {9,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {3,B} {6,B} {15,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +W2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {8,B} {12,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {3,B} {9,B} {11,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +W1 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,T} +9 C u1 p0 c0 {7,D} {16,S} +10 C u0 p0 c0 {8,T} {17,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} + +C2H2 +1 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + +R1 +multiplicity 2 +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {3,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {2,B} {11,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py new file mode 100644 index 0000000000..d9cf5b549d --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py @@ -0,0 +1,179 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2017_Mebel_C6H4C2H_C2H2_highP" +shortDesc = u"G3(MP2,CC)//B3LYP" +longDesc = u""" +Taken from high P calculations of: + +Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., +Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene. +Proc. Combust. Inst. 2017, 36, 919-926. +""" +entry( + index = 1, + label = "W1 <=> W2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.926e+10, 's^-1'), n=0.198, Ea=(5.455, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "W1 <=> W3_6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.42e+11, 's^-1'), n=0.258, Ea=(3.797, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "W2 <=> W4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "W3_6 <=> W5", + degeneracy = 1, + kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 5, + label = "W3_6 <=> W7", + degeneracy = 1, + kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 6, + label = "R1 + C2H2 <=> W1", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.068e+06, 'cm^3/(mol*s)'), + n = 1.842, + Ea = (3.272, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 7, + label = "P1 + H <=> W1", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.775e+09, 'cm^3/(mol*s)'), + n = 1.414, + Ea = (6.896, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 8, + label = "P2 + H <=> W2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.586e+11, 'cm^3/(mol*s)'), + n = 0.743, + Ea = (0.228, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 9, + label = "P2 + H <=> W4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.409e+12, 'cm^3/(mol*s)'), + n = 0.597, + Ea = (0.436, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 10, + label = "P3 + H <=> W4", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.179e+12, 'cm^3/(mol*s)'), + n = 0.61, + Ea = (0.09, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 11, + label = "P4 + H <=> W5", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.919e+13, 'cm^3/(mol*s)'), + n = 0.168, + Ea = (-0.002, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 12, + label = "P5 + H <=> W7", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.919e+13, 'cm^3/(mol*s)'), + n = 0.168, + Ea = (-0.002, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From 51a513fbab1cac55ce52c6920ecad8ddfc4b5ed5 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 17:44:59 -0500 Subject: [PATCH 17/20] Created kinetic library, 2017_Mebel_C6H5C2H2_C2H2_highP, for part of HACA, calculated using G3(MP2,CC)+TST. --- .../dictionary.txt | 134 ++++++++++++++++++ .../reactions.py | 72 ++++++++++ 2 files changed, 206 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/dictionary.txt new file mode 100644 index 0000000000..e77b1bdbe9 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/dictionary.txt @@ -0,0 +1,134 @@ +P1 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {7,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {2,B} {10,B} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {4,B} {10,B} {16,S} +9 C u0 p0 c0 {5,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {8,B} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +R2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +P4 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,T} +10 C u0 p0 c0 {9,T} {18,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +W11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u1 p0 c0 {1,S} {7,S} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {14,S} +6 C u0 p0 c0 {2,B} {10,B} {18,S} +7 C u0 p0 c0 {3,D} {4,S} {19,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {8,B} {10,B} {16,S} +10 C u0 p0 c0 {6,B} {9,B} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} + +W4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,D} {7,S} {16,S} +10 C u0 p0 c0 {6,D} {8,S} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +W3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {11,S} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C2H2 +1 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py new file mode 100644 index 0000000000..aad0a04923 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py @@ -0,0 +1,72 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2017_Mebel_C6H5C2H2_C2H2_highP" +shortDesc = u"G3(MP2,C)//B3LYP/6-311G**" +longDesc = u""" +High-P limit rates calculated using MESS in: + +Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., +Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene. +Proc. Combust. Inst. 2017, 36, 919-926. +""" +entry( + index = 0, + label = "W3 <=> P4 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.817e+11, 's^-1'), n=0.838, Ea=(38.356, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 1, + label = "W3 <=> W11", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.953e+11, 's^-1'), n=0.387, Ea=(32.996, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "W3 <=> W4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.076e+11, 's^-1'), n=0.228, Ea=(6.982, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "W4 <=> P1 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.581e+10, 's^-1'), n=0.793, Ea=(14.523, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "R2 + C2H2 <=> W3", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (1.081e+09, 'cm^3/(mol*s)'), + n = 1.21, + Ea = (6.756, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From 9e028eefb49680dde768b82b504c913ae1fe56e2 Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 17:57:07 -0500 Subject: [PATCH 18/20] Created kinetic library, 2017_Mebel_C6H5_C2H2_highP, for phenyl radical + acetylene (part of HACA) calculated using G3(MP2,CC)+TST. --- .../2017_Mebel_C6H5_C2H2_highP/dictionary.txt | 76 +++++++++++++++++++ .../2017_Mebel_C6H5_C2H2_highP/reactions.py | 50 ++++++++++++ 2 files changed, 126 insertions(+) create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/dictionary.txt create mode 100644 input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/dictionary.txt b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/dictionary.txt new file mode 100644 index 0000000000..af907c5930 --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/dictionary.txt @@ -0,0 +1,76 @@ +P1 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {4,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {8,S} + +R1 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {9,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +W3 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,D} {14,S} {15,S} +8 C u1 p0 c0 {1,B} {6,B} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +W1 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {6,B} {11,S} +3 C u0 p0 c0 {1,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {2,B} {5,B} {9,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 C u1 p0 c0 {7,D} {15,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C2H2 +1 H u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py new file mode 100644 index 0000000000..43524f8c3f --- /dev/null +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py @@ -0,0 +1,50 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2017_Mebel_C6H5_C2H2_highP" +shortDesc = u"G3(MP2,CC)//B3LYP" +longDesc = u""" +Phenyl radical + acetylene PES calculated using G3(MP2,CC)//B3LYP + TST. Taken from: + +Mebel, A. M.; Georgievskii, Y.; Jasper, A. W.; Klippenstein, S. J., +Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene. +Proc. Combust. Inst. 2017, 36, 919-926. +""" +entry( + index = 0, + label = "W1 <=> P1 + H", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.323e+10, 's^-1'), n=1.103, Ea=(38.251, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 1, + label = "W1 <=> W3", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "R1 + C2H2 <=> W1", + degeneracy = 1.0, + kinetics = Arrhenius( + A = (2.954e+07, 'cm^3/(mol*s)'), + n = 1.638, + Ea = (3.448, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + From ccc265e6557855baaf8767c3e75aacc7ea8f2d1f Mon Sep 17 00:00:00 2001 From: zjburas Date: Tue, 14 Nov 2017 18:05:39 -0500 Subject: [PATCH 19/20] Created kinetic library, 2009_Sharma_C5H5_CH3_highP, for CPD'yl + CH3 radical recombination, calculated using CCSD//B3LYP + TST. --- .../2009_Sharma_C5H5_CH3_highP/dictionary.txt | 153 +++++++++++++++++ .../2009_Sharma_C5H5_CH3_highP/reactions.py | 157 ++++++++++++++++++ 2 files changed, 310 insertions(+) create mode 100644 input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt create mode 100644 input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/reactions.py diff --git a/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt b/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt new file mode 100644 index 0000000000..2587ace341 --- /dev/null +++ b/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/dictionary.txt @@ -0,0 +1,153 @@ +R4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u1 p0 c0 {1,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +R1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +R2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} + +c-C5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +R3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,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} + +C5H5CH3-5 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C5H5CH3-1 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C5H5CH3-2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +fulvene +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {2,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} diff --git a/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/reactions.py b/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/reactions.py new file mode 100644 index 0000000000..cee3a59e7d --- /dev/null +++ b/input/kinetics/libraries/2009_Sharma_C5H5_CH3_highP/reactions.py @@ -0,0 +1,157 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2009_Sharma_C5H5_CH3_highP" +shortDesc = u"CCSD(T)//B3LYP/6-31g+(d') and MP4SDQ//B3LYP/CBSB4" +longDesc = u""" +Kinetics from: +Computed Rate Coefficients and Product Yields for c-C5H5+CH3->Products +S. Sharma and W. H. Green* +Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, MA 02139 +Received: January 22, 2009; Revised Manuscript Received: June 1, 2009 +J. Phys. Chem. A 2009, 113, 8871-8882 +""" +entry( + index = 1, + label = "c-C5H5 + CH3 <=> C5H5CH3-5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.38482e-08, 'cm^3/(molecule*s)'), + n = -0.7, + Ea = (-0.5, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 2, + label = "R2 + H <=> C5H5CH3-5", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.582e-10, 'cm^3/(molecule*s)'), + n = -0.1, + Ea = (0.4, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 3, + label = "R2 + H <=> C5H5CH3-1", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.7982e-11, 'cm^3/(molecule*s)'), + n = 0.3, + Ea = (0.1, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 4, + label = "R1 + H <=> C5H5CH3-1", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.74338e-12, 'cm^3/(molecule*s)'), + n = 0.6, + Ea = (-0.2, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 5, + label = "R2 + H <=> C5H5CH3-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.50356e-10, 'cm^3/(molecule*s)'), + n = 0.1, + Ea = (0, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 6, + label = "R3 + H <=> C5H5CH3-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.6921e-12, 'cm^3/(molecule*s)'), + n = 0.5, + Ea = (-0.1, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 7, + label = "R4 + H <=> C5H5CH3-5", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.48677e-12, 'cm^3/(molecule*s)'), + n = 0.6, + Ea = (-0.8, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 8, + label = "C5H5CH3-5 <=> C5H5CH3-1", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.0333e+08, 's^-1'), + n = 1.2, + Ea = (24.8, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 9, + label = "C5H5CH3-1 <=> C5H5CH3-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6539e+07, 's^-1'), + n = 2.1, + Ea = (25.1, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 10, + label = "fulvene + H2 <=> C5H5CH3-5", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3943e-19, 'cm^3/(molecule*s)'), + n = 3.9, + Ea = (81.1, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 11, + label = "fulvene + H2 <=> C5H5CH3-1", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.0095e-16, 'cm^3/(molecule*s)'), + n = 1.4, + Ea = (71, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 12, + label = "fulvene + H2 <=> C5H5CH3-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6943e-18, 'cm^3/(molecule*s)'), + n = 1.6, + Ea = (55.5, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + From 2581df05fc258e53c159c0e917dbd11e22acaaaf Mon Sep 17 00:00:00 2001 From: Max Liu Date: Thu, 16 Nov 2017 21:41:41 -0500 Subject: [PATCH 20/20] Remove unhelpful long descriptions in kinetics libraries That say "Originally from reaction library: Unclassified" --- .../reactions.py | 53 ------ .../2015_Buras_C2H3_C4H6_highP/reactions.py | 52 ------ .../2005_Ismail_C6H5_C4H6_highP/reactions.py | 28 --- .../2016_Mebel_C9H9_highP/reactions.py | 160 ------------------ .../2016_Mebel_Indene_CH3_highP/reactions.py | 20 --- .../2017_Buras_C6H5_C3H6_highP/reactions.py | 120 ------------- .../reactions.py | 48 ------ .../reactions.py | 20 --- .../2017_Mebel_C6H5_C2H2_highP/reactions.py | 12 -- .../phenyl_diacetylene_effective/reactions.py | 8 - 10 files changed, 521 deletions(-) diff --git a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py index abcf93fdd9..bd4b673459 100644 --- a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py +++ b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py @@ -13,10 +13,6 @@ label = "I <=> II", degeneracy = 1, kinetics = Arrhenius(A=(2.309e+10, 's^-1'), n=0.360, Ea=(34.586, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -24,10 +20,6 @@ label = "II <=> III", degeneracy = 1, kinetics = Arrhenius(A=(5.000e+11, 's^-1'), n=0.056, Ea=(29.257, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -35,10 +27,6 @@ label = "II <=> A", degeneracy = 1, kinetics = Arrhenius(A=(1.162e+12, 's^-1'), n=-0.046, Ea=(38.474, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -46,10 +34,6 @@ label = "A <=> IV", degeneracy = 1, kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -57,10 +41,6 @@ label = "II <=> VIII", degeneracy = 1, kinetics = Arrhenius(A=(2.084e+09, 's^-1'), n=0.809, Ea=(39.151, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -68,10 +48,6 @@ label = "IV <=> VI", degeneracy = 1, kinetics = Arrhenius(A=(2.676e+10, 's^-1'), n=1.256, Ea=(85.885, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -79,10 +55,6 @@ label = "B <=> IX", degeneracy = 1, kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -90,10 +62,6 @@ label = "V <=> VI", degeneracy = 1, kinetics = Arrhenius(A=(1.55e+11, 's^-1'), n=-0.049, Ea=(30.306, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -101,10 +69,6 @@ label = "IX <=> VII", degeneracy = 1, kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -112,10 +76,6 @@ label = "VIII <=> IX", degeneracy = 1, kinetics = Arrhenius(A=(2.655e+13, 's^-1'), n=-0.215, Ea=(51.959, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -123,10 +83,6 @@ label = "VIII <=> X", degeneracy = 1, kinetics = Arrhenius(A=(3.180e+12, 's^-1'), n=-0.304, Ea=(37.327, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -134,10 +90,6 @@ label = "X <=> IX", degeneracy = 1, kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -145,10 +97,6 @@ label = "X <=> XI", degeneracy = 1, kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -164,7 +112,6 @@ ), longDesc = u""" -Originally from reaction library: Unclassified CBS-QB3 calculated """, ) diff --git a/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py index 391a6f5428..8501e13043 100644 --- a/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py +++ b/input/kinetics/libraries/2015_Buras_C2H3_C4H6_highP/reactions.py @@ -19,10 +19,6 @@ Ea = (0.42, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -30,10 +26,6 @@ label = "C6H9 <=> C6H8 + H", degeneracy = 1, kinetics = Arrhenius(A=(2.29e+06, 's^-1'), n=2.017, Ea=(40.664, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -41,10 +33,6 @@ label = "C6H9 <=> c6-C6H9", degeneracy = 1, kinetics = Arrhenius(A=(5.041e+08, 's^-1'), n=0.7, Ea=(20.246, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -52,10 +40,6 @@ label = "C6H9 <=> c5-C6H9", degeneracy = 1, kinetics = Arrhenius(A=(5.249e+08, 's^-1'), n=0.846, Ea=(19.298, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -63,10 +47,6 @@ label = "c5-C6H9 <=> H + c5-C6H8", degeneracy = 1, kinetics = Arrhenius(A=(1.972e+07, 's^-1'), n=1.802, Ea=(32.304, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -74,10 +54,6 @@ label = "c6-C6H9 <=> H + C6H8-c6-13", degeneracy = 1, kinetics = Arrhenius(A=(7.487e+08, 's^-1'), n=1.395, Ea=(33.132, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -85,10 +61,6 @@ label = "c6-C6H9 <=> H + C6H8-c6-14", degeneracy = 1, kinetics = Arrhenius(A=(2.097e+09, 's^-1'), n=1.299, Ea=(33.394, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -96,10 +68,6 @@ label = "c5-C6H9 <=> c5-C6H9-3", degeneracy = 1, kinetics = Arrhenius(A=(5.265e-07, 's^-1'), n=5.639, Ea=(24.541, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -107,10 +75,6 @@ label = "c5-C6H9 <=> c5-C6H9-2", degeneracy = 1, kinetics = Arrhenius(A=(3.537e-16, 's^-1'), n=8.138, Ea=(14.583, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -118,10 +82,6 @@ label = "c5-C6H9-2 <=> C5H6 + CH3", degeneracy = 1, kinetics = Arrhenius(A=(4.961e+11, 's^-1'), n=0.717, Ea=(38.962, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -129,10 +89,6 @@ label = "c5-C6H9-3 <=> c5-C6H9-2", degeneracy = 1, kinetics = Arrhenius(A=(3.239e-08, 's^-1'), n=6.224, Ea=(24.481, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -145,10 +101,6 @@ Ea = (6.579, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -161,9 +113,5 @@ Ea = (4.902, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py index 2ada0cf246..03ca35bea2 100644 --- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP/reactions.py @@ -17,10 +17,6 @@ label = "phenyl + 1_3_butadiene <=> 4_phenyl_buten_3_yl", degeneracy = 1, kinetics = Arrhenius(A=(813000, 'cm^3/(mol*s)'), n=2.56, Ea=(0, 'kJ/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -28,10 +24,6 @@ label = "phenyl + 1_3_butadiene <=> 3_phenyl_buten_4_yl", degeneracy = 1, kinetics = Arrhenius(A=(47900, 'cm^3/(mol*s)'), n=2.65, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -39,10 +31,6 @@ label = "phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl", degeneracy = 1, kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -50,10 +38,6 @@ label = "phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl", degeneracy = 1, kinetics = Arrhenius(A=(31600, 'cm^3/(mol*s)'), n=3.11, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -61,10 +45,6 @@ label = "4_phenyl_buten_3_yl <=> trihydronaphthalene", degeneracy = 1, kinetics = Arrhenius(A=(324000, 's^-1'), n=1.64, Ea=(110.61, 'kJ/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -72,10 +52,6 @@ label = "4_phenyl_buten_3_yl <=> 1_phenyl_1_3_butadiene + H", degeneracy = 1, kinetics = Arrhenius(A=(6.61e+07, 's^-1'), n=2.11, Ea=(161.62, 'kJ/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -83,9 +59,5 @@ label = "trihydronaphthalene <=> 1_4_dihydro_naphthalene + H", degeneracy = 1, kinetics = Arrhenius(A=(1.38e+10, 's^-1'), n=1.25, Ea=(92.6, 'kJ/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py index 9da43a410d..905f58d565 100644 --- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_C9H9_highP/reactions.py @@ -21,10 +21,6 @@ label = "W1_2 <=> W5", degeneracy = 1, kinetics = Arrhenius(A=(1.75e+11, 's^-1'), n=0.633, Ea=(46.955, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -32,10 +28,6 @@ label = "W1_2 <=> W8_9", degeneracy = 1, kinetics = Arrhenius(A=(401300, 's^-1'), n=2.064, Ea=(37.093, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -43,10 +35,6 @@ label = "W1_2 <=> W31", degeneracy = 1, kinetics = Arrhenius(A=(3.66e+11, 's^-1'), n=0.412, Ea=(27.805, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -54,10 +42,6 @@ label = "W3_4 <=> W13", degeneracy = 1, kinetics = Arrhenius(A=(2.915e+06, 's^-1'), n=1.697, Ea=(19.915, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -65,10 +49,6 @@ label = "W3_4 <=> W31", degeneracy = 1, kinetics = Arrhenius(A=(3.454e+11, 's^-1'), n=0.447, Ea=(24.536, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -76,10 +56,6 @@ label = "W3_4 <=> W6", degeneracy = 1, kinetics = Arrhenius(A=(240, 's^-1'), n=2.932, Ea=(30.907, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -87,10 +63,6 @@ label = "W5 <=> W8_9", degeneracy = 1, kinetics = Arrhenius(A=(53440, 's^-1'), n=2.305, Ea=(38.286, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -98,10 +70,6 @@ label = "W6 <=> W13", degeneracy = 1, kinetics = Arrhenius(A=(2.166e+07, 's^-1'), n=1.625, Ea=(37.367, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -109,10 +77,6 @@ label = "W6 <=> W29", degeneracy = 1, kinetics = Arrhenius(A=(1.185e+11, 's^-1'), n=0.586, Ea=(37.614, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -120,10 +84,6 @@ label = "W8_9 <=> W20", degeneracy = 1, kinetics = Arrhenius(A=(420000, 's^-1'), n=2.094, Ea=(61.014, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -131,10 +91,6 @@ label = "W8_9 <=> W11", degeneracy = 1, kinetics = Arrhenius(A=(7.5e+08, 's^-1'), n=0.835, Ea=(58.13, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -142,10 +98,6 @@ label = "W8_9 <=> W15", degeneracy = 1, kinetics = Arrhenius(A=(2.63e+12, 's^-1'), n=-0.455, Ea=(30.695, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -153,10 +105,6 @@ label = "W8_9 <=> W21", degeneracy = 1, kinetics = Arrhenius(A=(3.45e+06, 's^-1'), n=1.572, Ea=(60.563, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -164,10 +112,6 @@ label = "W11 <=> W21", degeneracy = 1, kinetics = Arrhenius(A=(1.286e+08, 's^-1'), n=1.323, Ea=(24.182, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -175,10 +119,6 @@ label = "W11 <=> W29", degeneracy = 1, kinetics = Arrhenius(A=(1.241e+10, 's^-1'), n=0.754, Ea=(22.335, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -186,10 +126,6 @@ label = "W11 <=> W20", degeneracy = 1, kinetics = Arrhenius(A=(1.37e+08, 's^-1'), n=1.713, Ea=(43.474, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -197,10 +133,6 @@ label = "W21 <=> W22", degeneracy = 1, kinetics = Arrhenius(A=(6.999e+07, 's^-1'), n=0.942, Ea=(10.168, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -208,10 +140,6 @@ label = "W21 <=> W24", degeneracy = 1, kinetics = Arrhenius(A=(5.932e+07, 's^-1'), n=1.035, Ea=(14.54, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -219,10 +147,6 @@ label = "W21 <=> W20", degeneracy = 1, kinetics = Arrhenius(A=(59980, 's^-1'), n=1.941, Ea=(8.652, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -230,10 +154,6 @@ label = "W20 <=> W18", degeneracy = 1, kinetics = Arrhenius(A=(1.258e+10, 's^-1'), n=0.51, Ea=(12.883, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -241,10 +161,6 @@ label = "W45 <=> W23", degeneracy = 1, kinetics = Arrhenius(A=(2.315e+10, 's^-1'), n=0.447, Ea=(22.628, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -252,10 +168,6 @@ label = "W45 <=> W24", degeneracy = 1, kinetics = Arrhenius(A=(4.713e+10, 's^-1'), n=0.481, Ea=(30.309, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -268,10 +180,6 @@ Ea = (3.037, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -284,10 +192,6 @@ Ea = (6.093, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -300,10 +204,6 @@ Ea = (3.241, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -311,10 +211,6 @@ label = "phenyl + H2CCCH2 <=> W11", degeneracy = 1, kinetics = Arrhenius(A=(4578, 'cm^3/(mol*s)'), n=2.53, Ea=(1.932, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -327,10 +223,6 @@ Ea = (11.371, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -343,10 +235,6 @@ Ea = (4.985, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -359,10 +247,6 @@ Ea = (3.073, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -375,10 +259,6 @@ Ea = (-0.465, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -391,10 +271,6 @@ Ea = (7.429, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -407,10 +283,6 @@ Ea = (4.834, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -423,10 +295,6 @@ Ea = (3.163, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -439,10 +307,6 @@ Ea = (2.462, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -455,10 +319,6 @@ Ea = (2.425, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -471,10 +331,6 @@ Ea = (4.384, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -487,10 +343,6 @@ Ea = (3.143, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -503,10 +355,6 @@ Ea = (4.911, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -519,10 +367,6 @@ Ea = (11.733, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -535,9 +379,5 @@ Ea = (7.568, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py index ff3939f48a..714091046b 100644 --- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2016_Mebel_Indene_CH3_highP/reactions.py @@ -22,10 +22,6 @@ Ea = (4.69, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -38,10 +34,6 @@ Ea = (3.418, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -54,10 +46,6 @@ Ea = (8.195, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -70,10 +58,6 @@ Ea = (2.403, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -86,9 +70,5 @@ Ea = (5.867, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py index c24b4364e5..2b24a16439 100644 --- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP/reactions.py @@ -27,10 +27,6 @@ Ea = (4.745, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -43,10 +39,6 @@ Ea = (3.361, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -59,10 +51,6 @@ Ea = (1.735, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -70,10 +58,6 @@ label = "C6H5 + C3H6 <=> i1", degeneracy = 1.0, kinetics = Arrhenius(A=(3132, 'cm^3/(mol*s)'), n=2.668, Ea=(0.41, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -86,10 +70,6 @@ Ea = (2.279, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -97,10 +77,6 @@ label = "i1 <=> i3", degeneracy = 1.0, kinetics = Arrhenius(A=(2.597e+08, 's^-1'), n=0.953, Ea=(15.885, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -108,10 +84,6 @@ label = "i2 <=> i3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.732e+09, 's^-1'), n=0.671, Ea=(15.317, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -119,10 +91,6 @@ label = "i1 <=> i4", degeneracy = 1.0, kinetics = Arrhenius(A=(1.68e-11, 's^-1'), n=6.833, Ea=(28.023, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -130,10 +98,6 @@ label = "i1 <=> i6", degeneracy = 1.0, kinetics = Arrhenius(A=(3.329e-13, 's^-1'), n=6.797, Ea=(28.919, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -141,10 +105,6 @@ label = "i1 <=> i7", degeneracy = 1.0, kinetics = Arrhenius(A=(1.842e-10, 's^-1'), n=6.38, Ea=(25.872, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -152,10 +112,6 @@ label = "i1 <=> p2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.532e+07, 's^-1'), n=1.831, Ea=(34.3, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -163,10 +119,6 @@ label = "i1 <=> p3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.133e+08, 's^-1'), n=1.389, Ea=(34.424, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -174,10 +126,6 @@ label = "i2 <=> i8", degeneracy = 1.0, kinetics = Arrhenius(A=(1.162e+09, 's^-1'), n=0.771, Ea=(31.613, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -185,10 +133,6 @@ label = "i2 <=> i9", degeneracy = 1.0, kinetics = Arrhenius(A=(6.414e-06, 's^-1'), n=5.188, Ea=(22.253, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -196,10 +140,6 @@ label = "i2 <=> i10", degeneracy = 1.0, kinetics = Arrhenius(A=(0.03778, 's^-1'), n=4.026, Ea=(36.559, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -207,10 +147,6 @@ label = "i2 <=> p1 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(5.169e+10, 's^-1'), n=0.925, Ea=(28.785, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -218,10 +154,6 @@ label = "i2 <=> p4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.145e+09, 's^-1'), n=1.255, Ea=(34.391, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -229,10 +161,6 @@ label = "i4 <=> i5", degeneracy = 1.0, kinetics = Arrhenius(A=(1.066e+08, 's^-1'), n=0.949, Ea=(16.873, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -240,10 +168,6 @@ label = "i4 <=> p2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.77e+08, 's^-1'), n=1.506, Ea=(35.156, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -251,10 +175,6 @@ label = "i5 <=> i11", degeneracy = 1.0, kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -262,10 +182,6 @@ label = "i5 <=> p5 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.595e+09, 's^-1'), n=1.097, Ea=(22.941, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -273,10 +189,6 @@ label = "i6 <=> p2 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(7.6e+09, 's^-1'), n=1.106, Ea=(25.978, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -284,10 +196,6 @@ label = "i7 <=> p1 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(4.276e+11, 's^-1'), n=0.842, Ea=(35.998, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -295,10 +203,6 @@ label = "i7 <=> p3 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.757e+10, 's^-1'), n=1.083, Ea=(40.433, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -306,10 +210,6 @@ label = "i8 <=> p7 + CH3", degeneracy = 1.0, kinetics = Arrhenius(A=(1.37e+13, 's^-1'), n=0.61, Ea=(48.173, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -317,10 +217,6 @@ label = "i8 <=> p8 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(9.945e+09, 's^-1'), n=1.096, Ea=(26.664, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -328,10 +224,6 @@ label = "i10 <=> p4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(4.086e+10, 's^-1'), n=0.921, Ea=(25.035, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -339,10 +231,6 @@ label = "i1 <=> inew", degeneracy = 1.0, kinetics = Arrhenius(A=(1.478, 's^-1'), n=3.436, Ea=(23.671, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -350,10 +238,6 @@ label = "inew <=> i4", degeneracy = 1.0, kinetics = Arrhenius(A=(721.5, 's^-1'), n=2.46, Ea=(3.681, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -361,9 +245,5 @@ label = "i4 <=> benzyl + C2H4", degeneracy = 1.0, kinetics = Arrhenius(A=(4.39e+09, 's^-1'), n=1.1, Ea=(22.881, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py index d9cf5b549d..e385ed84f4 100644 --- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP/reactions.py @@ -15,10 +15,6 @@ label = "W1 <=> W2", degeneracy = 1, kinetics = Arrhenius(A=(9.926e+10, 's^-1'), n=0.198, Ea=(5.455, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -26,10 +22,6 @@ label = "W1 <=> W3_6", degeneracy = 1, kinetics = Arrhenius(A=(1.42e+11, 's^-1'), n=0.258, Ea=(3.797, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -37,10 +29,6 @@ label = "W2 <=> W4", degeneracy = 1, kinetics = Arrhenius(A=(2.843e+08, 's^-1'), n=1.605, Ea=(56.952, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -48,10 +36,6 @@ label = "W3_6 <=> W5", degeneracy = 1, kinetics = Arrhenius(A=(24735, 's^-1'), n=2.344, Ea=(38.798, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -59,10 +43,6 @@ label = "W3_6 <=> W7", degeneracy = 1, kinetics = Arrhenius(A=(191.5, 's^-1'), n=3.05, Ea=(53.137, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -75,10 +55,6 @@ Ea = (3.272, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -91,10 +67,6 @@ Ea = (6.896, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -107,10 +79,6 @@ Ea = (0.228, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -123,10 +91,6 @@ Ea = (0.436, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -139,10 +103,6 @@ Ea = (0.09, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -155,10 +115,6 @@ Ea = (-0.002, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -171,9 +127,5 @@ Ea = (-0.002, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py index aad0a04923..83eb6e7ad1 100644 --- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5C2H2_C2H2_highP/reactions.py @@ -15,10 +15,6 @@ label = "W3 <=> P4 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(1.817e+11, 's^-1'), n=0.838, Ea=(38.356, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -26,10 +22,6 @@ label = "W3 <=> W11", degeneracy = 1.0, kinetics = Arrhenius(A=(1.953e+11, 's^-1'), n=0.387, Ea=(32.996, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -37,10 +29,6 @@ label = "W3 <=> W4", degeneracy = 1.0, kinetics = Arrhenius(A=(1.076e+11, 's^-1'), n=0.228, Ea=(6.982, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -48,10 +36,6 @@ label = "W4 <=> P1 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(5.581e+10, 's^-1'), n=0.793, Ea=(14.523, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -64,9 +48,5 @@ Ea = (6.756, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py index 43524f8c3f..77f1f2e424 100644 --- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/2017_Mebel_C6H5_C2H2_highP/reactions.py @@ -15,10 +15,6 @@ label = "W1 <=> P1 + H", degeneracy = 1.0, kinetics = Arrhenius(A=(3.323e+10, 's^-1'), n=1.103, Ea=(38.251, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -26,10 +22,6 @@ label = "W1 <=> W3", degeneracy = 1.0, kinetics = Arrhenius(A=(3.445e+06, 's^-1'), n=1.735, Ea=(23.162, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -42,9 +34,5 @@ Ea = (3.448, 'kcal/mol'), T0 = (1, 'K'), ), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) diff --git a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py index 8569412318..94fc8d19da 100644 --- a/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py +++ b/input/kinetics/libraries/First_to_Second_Aromatic_Ring/phenyl_diacetylene_effective/reactions.py @@ -12,10 +12,6 @@ label = "i2_trans <=> i3", degeneracy = 1, kinetics = Arrhenius(A=(2.992e+11, 's^-1'), n=0.670, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", ) entry( @@ -23,9 +19,5 @@ label = "i2_trans <=> i4", degeneracy = 1, kinetics=Arrhenius(A=(2.992e+11, 's^-1'), n=0.670, Ea=(58.336, 'kcal/mol'), T0=(1, 'K')), - longDesc = -u""" -Originally from reaction library: Unclassified -""", )