From 57fa7bc94adc018db07cb2028e13bfe40bf5e7b5 Mon Sep 17 00:00:00 2001 From: hwpang Date: Mon, 7 Jun 2021 12:02:58 -0400 Subject: [PATCH 1/3] Change logic node to group node --- input/kinetics/families/Diels_alder_addition/groups.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 0ac9d7d66c..60be5011da 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -48,7 +48,11 @@ entry( index = 2, label = "{ene,yne}", - group = "OR{ene, yne}", + group = +""" +1 *1 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {2,[D,T]} +2 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {1,[D,T]} +""", kinetics = None, ) From b67caf314fcf9172f17ed3f70f841b3d5328f859 Mon Sep 17 00:00:00 2001 From: Hao-Wei Pang Date: Mon, 7 Jun 2021 12:03:30 -0400 Subject: [PATCH 2/3] add reactant/productNum --- input/kinetics/families/Diels_alder_addition/groups.py | 3 +++ 1 file changed, 3 insertions(+) diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 60be5011da..5cc868b725 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -21,6 +21,9 @@ ['FORM_BOND', '*2', 1, '*6'], ]) +reactantNum = 2 +productNum = 1 + entry( index = 0, label = "diene_out", From 964b5386efca86ea7644121380e698b5a6e536cb Mon Sep 17 00:00:00 2001 From: Hao-Wei Pang Date: Mon, 7 Jun 2021 12:06:49 -0400 Subject: [PATCH 3/3] Tree generation for Diels_alder_addition --- .../families/Diels_alder_addition/groups.py | 1626 +++-------------- .../families/Diels_alder_addition/rules.py | 334 +++- .../training/reactions.py | 289 +-- 3 files changed, 681 insertions(+), 1568 deletions(-) diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index 5cc868b725..2f9e1f785d 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -2,1500 +2,416 @@ # encoding: utf-8 name = "Diels_alder_addition/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ -template(reactants=["{ene,yne}", "diene_out"], products=["Six_Ring"], ownReverse=False) +template(reactants=["Root"], products=["Six_Ring"], ownReverse=False) reverse = "Retro_Diels_Alder_Addition" reversible = True -recipe(actions=[ - ['CHANGE_BOND', '*1', -1, '*2'], - ['CHANGE_BOND', '*3', -1, '*4'], - ['CHANGE_BOND', '*4', 1, '*5'], - ['CHANGE_BOND', '*5', -1, '*6'], - ['FORM_BOND', '*1', 1, '*3'], - ['FORM_BOND', '*2', 1, '*6'], -]) - -reactantNum = 2 -productNum = 1 - -entry( - index = 0, - label = "diene_out", - group = -""" -1 *4 Cd u0 {2,S} {3,D} -2 *5 Cd u0 {1,S} {4,D} -3 *3 Cd u0 {1,D} -4 *6 Cd u0 {2,D} -""", - kinetics = None, -) - -entry( - index = 1, - label = "diene_in", - group = -""" -1 *4 [Cd,S4d,S6d,N3d,N5dc] u0 {2,S} -2 *5 [Cd,S4d,S6d,N3d,N5dc] u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 2, - label = "{ene,yne}", - group = -""" -1 *1 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {2,[D,T]} -2 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {1,[D,T]} -""", - kinetics = None, -) - -entry( - index = 3, - label = "diene_5ring_out", - group = -""" -1 *3 Cd u0 {3,S} {4,D} {6,S} -2 *6 Cd u0 {3,S} {5,D} {7,S} -3 *8 C u0 {1,S} {2,S} -4 *4 Cd u0 {1,D} {5,S} -5 *5 Cd u0 {2,D} {4,S} -6 *7 R u0 {1,S} -7 *9 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 4, - label = "diene_5ring_H_H_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {6,S} {7,S} -5 *7 H u0 {1,S} -6 *8 C u0 {1,S} {4,S} -7 *9 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 5, - label = "diene_5ring_H_Nd_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {6,S} {7,S} -5 *7 H u0 {1,S} -6 *8 C u0 {1,S} {4,S} -7 *9 [Cs,O,S] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 6, - label = "diene_5ring_Nd_Nd_out", - group = -""" -1 *3 Cd u0 {3,S} {4,D} {6,S} -2 *6 Cd u0 {3,S} {5,D} {7,S} -3 *8 C u0 {1,S} {2,S} -4 *4 Cd u0 {1,D} {5,S} -5 *5 Cd u0 {2,D} {4,S} -6 *7 [Cs,O,S] u0 {1,S} -7 *9 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 7, - label = "diene_unsub_unsub_out", - group = -""" -1 *3 Cd u0 {3,D} {5,S} {6,S} -2 *6 Cd u0 {4,D} {7,S} {8,S} -3 *4 Cd u0 {1,D} {4,S} -4 *5 Cd u0 {2,D} {3,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 8, - label = "diene_unsub_monosub_out", - group = -""" -1 *3 Cd u0 {3,D} {5,S} {6,S} -2 *6 Cd u0 {4,D} {7,S} {8,S} -3 *4 Cd u0 {1,D} {4,S} -4 *5 Cd u0 {2,D} {3,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {2,S} -8 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 9, - label = "diene_unsub_monosubNd_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {4,S} -8 [Cs,O,S] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 10, - label = "diene_unsub_monosubDe_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 H u0 {4,S} -8 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 11, - label = "diene_unsub_disub_out", - group = -""" -1 *3 Cd u0 {3,D} {5,S} {6,S} -2 *6 Cd u0 {4,D} {7,S} {8,S} -3 *4 Cd u0 {1,D} {4,S} -4 *5 Cd u0 {2,D} {3,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 R!H u0 {2,S} -8 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 12, - label = "diene_unsub_disubNd2_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {4,S} -8 [Cs,O,S] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 13, - label = "diene_unsub_disubNdDe_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 [Cs,O,S] u0 {4,S} -8 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 14, - label = "diene_unsub_disubDe2_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 H u0 {1,S} -7 [Cd,Ct,Cb,CO,CS] u0 {4,S} -8 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 15, - label = "diene_monosub_monosub_out", - group = -""" -1 *3 Cd u0 {3,D} {5,S} {6,S} -2 *6 Cd u0 {4,D} {7,S} {8,S} -3 *4 Cd u0 {1,D} {4,S} -4 *5 Cd u0 {2,D} {3,S} -5 H u0 {1,S} -6 *7 R!H u0 {1,S} -7 *8 R!H u0 {2,S} -8 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 16, - label = "diene_monosubNd_monosubNd_out", - group = -""" -1 *3 Cd u0 {3,D} {5,S} {6,S} -2 *6 Cd u0 {4,D} {7,S} {8,S} -3 *4 Cd u0 {1,D} {4,S} -4 *5 Cd u0 {2,D} {3,S} -5 H u0 {1,S} -6 *7 [Cs,O,S] u0 {1,S} -7 *8 [Cs,O,S] u0 {2,S} -8 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 17, - label = "diene_monosubNd_monosubDe_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O,S] u0 {1,S} -7 *8 [Cd,Ct,Cb,CO,CS] u0 {4,S} -8 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 18, - label = "diene_monosubDe_monosubDe_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cd,Ct,Cb,CO,CS] u0 {1,S} -7 *8 [Cd,Ct,Cb,CO,CS] u0 {4,S} -8 H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 19, - label = "diene_monosub_disub_out", - group = -""" -1 *3 Cd u0 {3,D} {5,S} {6,S} -2 *6 Cd u0 {4,D} {7,S} {8,S} -3 *4 Cd u0 {1,D} {4,S} -4 *5 Cd u0 {2,D} {3,S} -5 H u0 {1,S} -6 *7 R!H u0 {1,S} -7 *8 R!H u0 {2,S} -8 *9 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 20, - label = "diene_monosubNd_disubNd2_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O,S] u0 {1,S} -7 *8 [Cs,O,S] u0 {4,S} -8 *9 [Cs,O,S] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 21, - label = "diene_monosubNd_disubNdDe_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O,S] u0 {1,S} -7 *8 [Cs,O,S] u0 {4,S} -8 *9 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 22, - label = "diene_monosubNd_disubDe2_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cs,O,S] u0 {1,S} -7 *8 [Cd,Ct,Cb,CO,CS] u0 {4,S} -8 *9 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 23, - label = "diene_monosubDe_disubNd2_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cd,Ct,Cb,CO,CS] u0 {1,S} -7 *8 [Cs,O,S] u0 {4,S} -8 *9 [Cs,O,S] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 24, - label = "diene_monosubDe_disubNdDe_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cd,Ct,Cb,CO,CS] u0 {1,S} -7 *8 [Cs,O,S] u0 {4,S} -8 *9 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 25, - label = "diene_monosubDe_disubDe2_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 H u0 {1,S} -6 *7 [Cd,Ct,Cb,CO,CS] u0 {1,S} -7 *8 [Cd,Ct,Cb,CO,CS] u0 {4,S} -8 *9 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 26, - label = "diene_disub_disub_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 *7 R!H u0 {1,S} -6 *8 R!H u0 {1,S} -7 *9 R!H u0 {4,S} -8 *10 R!H u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 27, - label = "diene_disubNd2_disubNd2_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 *7 [Cs,O,S] u0 {1,S} -6 *8 [Cs,O,S] u0 {1,S} -7 *9 [Cs,O,S] u0 {4,S} -8 *10 [Cs,O,S] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 28, - label = "diene_disubNd2_disubDe_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 *7 [Cs,O,S] u0 {1,S} -6 *8 [Cs,O,S] u0 {1,S} -7 *9 R!H u0 {4,S} -8 *10 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 29, - label = "diene_disubDe_disubDe_out", - group = -""" -1 *3 Cd u0 {2,D} {5,S} {6,S} -2 *4 Cd u0 {1,D} {3,S} -3 *5 Cd u0 {2,S} {4,D} -4 *6 Cd u0 {3,D} {7,S} {8,S} -5 *7 R!H u0 {1,S} -6 *8 [Cd,Ct,Cb,CO,CS] u0 {1,S} -7 *9 R!H u0 {4,S} -8 *10 [Cd,Ct,Cb,CO,CS] u0 {4,S} -""", - kinetics = None, -) - -entry( - index = 30, - label = "diene_in_2H", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 31, - label = "diene_in_HNd", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 32, - label = "diene_in_HDe", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 33, - label = "diene_in_NdH", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 34, - label = "diene_in_DeH", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 35, - label = "diene_in_Nd2", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 36, - label = "diene_in_NdDe", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 37, - label = "diene_in_DeNd", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 38, - label = "diene_in_De2", - group = -""" -1 *4 Cd u0 {2,S} {3,S} -2 *5 Cd u0 {1,S} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "ene", - group = -""" -1 *1 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {2,D} -2 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc] u0 {1,D} -""", - kinetics = None, -) - -entry( - index = 40, - label = "ene_unsub_unsub", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "ene_unsub_monosub", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 42, - label = "ene_2H_HNd", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 43, - label = "ene_2H_HDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 44, - label = "ene_monosub_unsub", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 R!H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 45, - label = "ene_HNd_2H", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 46, - label = "ene_HDe_2H", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 47, - label = "ene_monosub_monosub", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 R!H u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 48, - label = "ene_HNd_HNd", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 49, - label = "ene_HNd_HDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 50, - label = "ene_HDe_HNd", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 51, - label = "ene_HDe_HDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 52, - label = "ene_unsub_disub", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 53, - label = "ene_2H_Nd2", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 54, - label = "ene_2H_NdDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "ene_2H_De2", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 56, - label = "ene_disub_unsub", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 57, - label = "ene_Nd2_2H", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 58, - label = "ene_NdDe_2H", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 59, - label = "ene_De2_2H", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 60, - label = "ene_monosub_disub", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 R!H u0 {1,S} -4 H u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 61, - label = "ene_HNd_Nd2", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 62, - label = "ene_HNd_NdDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 63, - label = "ene_HNd_De2", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 64, - label = "ene_HDe_Nd2", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 65, - label = "ene_HDe_NdDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 66, - label = "ene_HDe_De2", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) +reactantNum = 2 -entry( - index = 67, - label = "ene_disub_monosub", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -5 H u0 {2,S} -6 R!H u0 {2,S} -""", - kinetics = None, -) +productNum = 1 -entry( - index = 68, - label = "ene_Nd2_HNd", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} -""", - kinetics = None, -) +autoGenerated = True -entry( - index = 69, - label = "ene_Nd2_HDe", - group = -""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} -""", - kinetics = None, -) +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['CHANGE_BOND', '*4', 1, '*5'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['FORM_BOND', '*1', 1, '*3'], + ['FORM_BOND', '*2', 1, '*6'], +]) entry( - index = 70, - label = "ene_NdDe_HNd", + index = 0, + label = "Root", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *4 [Cd,S4d,S6d,N3d,N5dc] u0 {2,S} {3,D} +2 *5 [Cd,S4d,S6d,N3d,N5dc] u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 [Cd,Cdd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {6,[D,T]} +6 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]} """, kinetics = None, ) entry( - index = 71, - label = "ene_NdDe_HDe", + index = 1, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *4 Cd u0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} +6 *2 Cd u0 {5,[D,T]} """, kinetics = None, ) entry( - index = 72, - label = "ene_De2_HNd", + index = 2, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_1CdN3dN5dcS4dS6d-inRing", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *4 Cd u0 r1 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,D} +6 *2 Cd u0 {5,D} """, kinetics = None, ) entry( - index = 73, - label = "ene_De2_HDe", + index = 3, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 H u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} +6 *2 Cd u0 {5,[D,T]} """, kinetics = None, ) entry( - index = 74, - label = "ene_disub_disub", + index = 4, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 R!H u0 {1,S} -4 R!H u0 {1,S} -5 R!H u0 {2,S} -6 R!H u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} {7,[S,D,T,B]} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} +6 *2 Cd u0 {5,[D,T]} +7 C ux {3,[S,D,T,B]} """, kinetics = None, ) entry( - index = 75, - label = "ene_Nd2_Nd2", + index = 5, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} {7,[S,D,T,B]} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} {8,[S,D,T,B]} +6 *2 Cd u0 {5,[D,T]} +7 C ux {3,[S,D,T,B]} +8 C ux {5,[S,D,T,B]} """, kinetics = None, ) entry( - index = 76, - label = "ene_Nd2_NdDe", + index = 6, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} {7,S} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,D} {8,[S,D,T,B]} +6 *2 Cd u0 {5,D} {9,S} +7 C u0 {3,S} +8 C ux {5,[S,D,T,B]} +9 C u0 {6,S} """, kinetics = None, ) entry( - index = 77, - label = "ene_Nd2_De2", + index = 7, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} {7,S} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,D} {8,[S,D,T,B]} +6 *2 Cd u0 {5,D} {9,S} +7 C u0 r0 {3,S} +8 C ux {5,[S,D,T,B]} {10,[S,D,T,B]} +9 C u0 r0 {6,S} +10 R!H ux {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 78, - label = "ene_NdDe_Nd2", + index = 8, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-8R!H-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} {7,[S,D,T,B]} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} {8,[S,D,T,B]} +6 *2 Cd u0 {5,[D,T]} +7 C ux {3,[S,D,T,B]} +8 C ux {5,[S,D,T,B]} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 79, - label = "ene_NdDe_NdDe", + index = 9, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} {7,S} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,D} +6 *2 Cd u0 {5,D} {8,S} +7 C u0 {3,S} +8 C u0 {6,S} """, kinetics = None, ) entry( - index = 80, - label = "ene_NdDe_De2", + index = 10, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cs,O,S] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 r0 {1,S} {4,D} +3 *3 Cd u0 r0 {1,D} {7,S} +4 *6 Cd u0 r0 {2,D} +5 *1 Cd u0 r0 {6,D} +6 *2 Cd u0 r0 {5,D} {8,S} +7 C u0 r0 {3,S} +8 C u0 r0 {6,S} {9,[S,D,T,B]} +9 R!H ux {8,[S,D,T,B]} """, kinetics = None, ) entry( - index = 81, - label = "ene_De2_Nd2", + index = 11, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cs,O,S] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B]} +6 *2 Cd u0 {5,[D,T]} +7 C ux {5,[S,D,T,B]} """, kinetics = None, ) entry( - index = 82, - label = "ene_De2_NdDe", + index = 12, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O,S] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B]} +6 *2 Cd u0 {5,[D,T]} {8,S} +7 C ux {5,[S,D,T,B]} +8 C u0 {6,S} """, kinetics = None, ) entry( - index = 83, - label = "ene_De2_De2", + index = 13, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R", group = """ -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 *2 Cd u0 {1,D} {5,S} {6,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {2,S} -6 [Cd,Ct,Cb,CO,CS] u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B]} +6 *2 Cd u0 {5,[D,T]} {8,S} +7 C ux {5,[S,D,T,B]} {9,[S,D,T,B]} +8 C u0 r0 {6,S} +9 R!H ux {7,[S,D,T,B]} """, kinetics = None, ) entry( - index = 84, - label = "allene", + index = 14, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R", group = """ -1 *1 Cdd u0 {2,D} -2 *2 Cd u0 {1,D} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} {8,[S,D,T,B]} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} {7,[S,D,T,B]} +6 *2 Cd u0 {5,[D,T]} +7 C ux {5,[S,D,T,B]} +8 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( - index = 85, - label = "allene_unsub", + index = 15, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R", group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} -3 H u0 {1,S} -4 H u0 {1,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} {7,[S,D,T,B]} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} +6 *2 Cd u0 {5,[D,T]} +7 R!H ux {2,[S,D,T,B]} """, kinetics = None, ) entry( - index = 86, - label = "allene_monosub", + index = 16, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R", group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} -3 R!H u0 {1,S} -4 H u0 {1,S} +1 *4 Cd u0 r0 {2,S} {3,D} {7,S} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,D} +6 *2 Cd u0 {5,D} +7 C u0 {1,S} """, kinetics = None, ) entry( - index = 87, - label = "allene_disub", + index = 17, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", group = """ -1 *2 Cd u0 {2,D} {3,S} {4,S} -2 *1 Cdd u0 {1,D} -3 R!H u0 {1,S} -4 R!H u0 {1,S} +1 *4 Cd u0 r0 {2,S} {3,D} {7,S} +2 *5 Cd u0 r0 {1,S} {4,D} +3 *3 Cd u0 r0 {1,D} +4 *6 Cd u0 r0 {2,D} +5 *1 Cd u0 r0 {6,D} +6 *2 Cd u0 r0 {5,D} {8,[S,D,T,B]} +7 C u0 r0 {1,S} +8 R!H ux {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 88, - label = "yne", + index = 18, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", group = """ -1 *1 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {2,T} -2 *2 [Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {1,T} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 Cd u0 {6,[D,T]} +6 *2 Cd u0 {5,[D,T]} {7,[S,D,T,B]} +7 R!H ux {6,[S,D,T,B]} """, kinetics = None, ) entry( - index = 89, - label = "yne_unsub_unsub", + index = 19, + label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 H u0 {2,S} +1 *4 Cd u0 {2,S} {3,D} +2 *5 Cd u0 {1,S} {4,D} +3 *3 Cd u0 {1,D} +4 *6 Cd u0 {2,D} +5 *1 [N5tc,CO,S6t,S6d,N5dc,S4t,CS,S2d,N3d,S6td,S4d,Cdd,S6tt,N3t,O2d,Ct] u0 {6,[D,T]} +6 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]} """, kinetics = None, ) entry( - index = 90, - label = "yne_unsub_monosub", + index = 20, + label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 H u0 {1,S} -4 R!H u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 r0 {1,S} {4,D} +3 *3 Cd u0 r0 {1,D} +4 *6 Cd u0 r0 {2,D} +5 *1 Ct u0 {6,[D,T]} +6 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]} """, kinetics = None, ) entry( - index = 91, - label = "yne_monosub_monosub", + index = 21, + label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct", group = """ -1 *1 Ct u0 {2,T} {3,S} -2 *2 Ct u0 {1,T} {4,S} -3 R!H u0 {1,S} -4 R!H u0 {2,S} +1 *4 Cd u0 r0 {2,S} {3,D} +2 *5 Cd u0 r0 {1,S} {4,D} +3 *3 Cd u0 r0 {1,D} +4 *6 Cd u0 r0 {2,D} +5 *1 Cdd u0 {6,[D,T]} +6 *2 [Cd,CO,CS,O2d,S2d,S4d,S6d,N3d,N5dc,Ct,S4t,S6t,S6td,S6tt,N3t,N5tc] u0 {5,[D,T]} """, kinetics = None, ) tree( """ -L1: diene_out - L2: diene_5ring_out - L3: diene_5ring_H_H_out - L3: diene_5ring_H_Nd_out - L3: diene_5ring_Nd_Nd_out - L2: diene_unsub_unsub_out - L2: diene_unsub_monosub_out - L3: diene_unsub_monosubNd_out - L3: diene_unsub_monosubDe_out - L2: diene_unsub_disub_out - L3: diene_unsub_disubNd2_out - L3: diene_unsub_disubNdDe_out - L3: diene_unsub_disubDe2_out - L2: diene_monosub_monosub_out - L3: diene_monosubNd_monosubNd_out - L3: diene_monosubNd_monosubDe_out - L3: diene_monosubDe_monosubDe_out - L2: diene_monosub_disub_out - L3: diene_monosubNd_disubNd2_out - L3: diene_monosubNd_disubNdDe_out - L3: diene_monosubNd_disubDe2_out - L3: diene_monosubDe_disubNd2_out - L3: diene_monosubDe_disubNdDe_out - L3: diene_monosubDe_disubDe2_out - L2: diene_disub_disub_out - L3: diene_disubNd2_disubNd2_out - L3: diene_disubNd2_disubDe_out - L3: diene_disubDe_disubDe_out -L1: diene_in - L2: diene_in_2H - L2: diene_in_HNd - L2: diene_in_HDe - L2: diene_in_NdH - L2: diene_in_DeH - L2: diene_in_Nd2 - L2: diene_in_NdDe - L2: diene_in_DeNd - L2: diene_in_De2 -L1: {ene,yne} - L2: ene - L3: ene_unsub_unsub - L3: ene_unsub_monosub - L4: ene_2H_HNd - L4: ene_2H_HDe - L3: ene_monosub_unsub - L4: ene_HNd_2H - L4: ene_HDe_2H - L3: ene_monosub_monosub - L4: ene_HNd_HNd - L4: ene_HNd_HDe - L4: ene_HDe_HNd - L4: ene_HDe_HDe - L3: ene_unsub_disub - L4: ene_2H_Nd2 - L4: ene_2H_NdDe - L4: ene_2H_De2 - L3: ene_disub_unsub - L4: ene_Nd2_2H - L4: ene_NdDe_2H - L4: ene_De2_2H - L3: ene_monosub_disub - L4: ene_HNd_Nd2 - L4: ene_HNd_NdDe - L4: ene_HNd_De2 - L4: ene_HDe_Nd2 - L4: ene_HDe_NdDe - L4: ene_HDe_De2 - L3: ene_disub_monosub - L4: ene_Nd2_HNd - L4: ene_Nd2_HDe - L4: ene_NdDe_HNd - L4: ene_NdDe_HDe - L4: ene_De2_HNd - L4: ene_De2_HDe - L3: ene_disub_disub - L4: ene_Nd2_Nd2 - L4: ene_Nd2_NdDe - L4: ene_Nd2_De2 - L4: ene_NdDe_Nd2 - L4: ene_NdDe_NdDe - L4: ene_NdDe_De2 - L4: ene_De2_Nd2 - L4: ene_De2_NdDe - L4: ene_De2_De2 - L3: allene - L4: allene_unsub - L4: allene_monosub - L4: allene_disub - L2: yne - L3: yne_unsub_unsub - L3: yne_unsub_monosub - L3: yne_monosub_monosub +L1: Root + L2: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd + L3: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_1CdN3dN5dcS4dS6d-inRing + L3: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing + L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R + L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R + L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + L7: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R + L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-8R!H-R + L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R + L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R + L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + L6: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R + L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R + L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R + L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R + L5: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + L4: Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + L2: Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd + L3: Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct + L3: Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct """ ) @@ -1505,9 +421,9 @@ """ 1 *2 Cdd u0 """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1523,9 +439,9 @@ 5 Cd ux {4,S} {6,D} 6 Cd ux {1,S} {5,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1541,9 +457,9 @@ 5 *8 Cd ux {4,S} {6,D} 6 *7 Cd ux {1,S} {5,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1559,9 +475,9 @@ 5 Cd ux {4,S} {6,D} 6 Cd ux {1,S} {5,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1577,9 +493,9 @@ 5 Cd ux {4,S} {6,D} 6 Cd ux {1,S} {5,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1595,9 +511,9 @@ 5 Cd ux {4,S} {6,D} 6 Cd ux {1,S} {5,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1615,9 +531,9 @@ 7 H u0 {1,S} 8 *9 R ux {4,S} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1635,9 +551,9 @@ 7 *8 R ux {4,S} 8 *9 Cd ux {4,S} {6,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1655,9 +571,9 @@ 7 *8 R ux {4,S} 8 *9 Cd ux {4,S} {6,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1675,9 +591,9 @@ 7 *8 R ux {4,S} 8 *9 Cd ux {4,S} {6,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1694,9 +610,9 @@ 6 C u0 {5,S} {7,D} 7 C u0 {2,S} {6,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1713,9 +629,9 @@ 6 C u0 {5,S} {7,D} 7 C u0 {2,S} {6,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1729,9 +645,9 @@ 3 *5 Cd u0 {2,S} {4,D} 4 *6 Cd u0 {2,S} {3,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) @@ -1745,9 +661,9 @@ 3 *5 Cd u0 {1,S} {2,S} {4,D} 4 *6 Cd u0 {3,D} """, - shortDesc = u"""""", + shortDesc = """""", longDesc = -u""" +""" """, ) diff --git a/input/kinetics/families/Diels_alder_addition/rules.py b/input/kinetics/families/Diels_alder_addition/rules.py index f6542a783b..4376febb8c 100644 --- a/input/kinetics/families/Diels_alder_addition/rules.py +++ b/input/kinetics/families/Diels_alder_addition/rules.py @@ -2,7 +2,337 @@ # encoding: utf-8 name = "Diels_alder_addition/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ """ +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(9.17508e-08,'m^3/(mol*s)'), n=3.07766, w0=(857395,'J/mol'), E0=(135956,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.12455772480097667, var=4.503087907907877, Tref=1000.0, N=19, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 19 training reactions at node Root + Total Standard Deviation in ln(k): 4.567103260504657"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root +Total Standard Deviation in ln(k): 4.567103260504657""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root +Total Standard Deviation in ln(k): 4.567103260504657 +""", +) + +entry( + index = 2, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd", + kinetics = ArrheniusBM(A=(0.000164218,'m^3/(mol*s)'), n=2.11749, w0=(858000,'J/mol'), E0=(142431,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0614368558151701, var=3.784088113710139, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd',), comment="""BM rule fitted to 17 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd + Total Standard Deviation in ln(k): 4.054121528473931"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd +Total Standard Deviation in ln(k): 4.054121528473931""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd +Total Standard Deviation in ln(k): 4.054121528473931 +""", +) + +entry( + index = 3, + label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd", + kinetics = ArrheniusBM(A=(1.95896e-11,'m^3/(mol*s)'), n=4.15719, w0=(852250,'J/mol'), E0=(206824,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00023424662986478353, var=0.0043250921906934775, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd',), comment="""BM rule fitted to 2 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd + Total Standard Deviation in ln(k): 0.1324308299850172"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd +Total Standard Deviation in ln(k): 0.1324308299850172""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd +Total Standard Deviation in ln(k): 0.1324308299850172 +""", +) + +entry( + index = 4, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_1CdN3dN5dcS4dS6d-inRing", + kinetics = ArrheniusBM(A=(8.11e-08,'m^3/(mol*s)'), n=3.05, w0=(858000,'J/mol'), E0=(145464,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_1CdN3dN5dcS4dS6d-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_1CdN3dN5dcS4dS6d-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_1CdN3dN5dcS4dS6d-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_1CdN3dN5dcS4dS6d-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing", + kinetics = ArrheniusBM(A=(0.000127046,'m^3/(mol*s)'), n=2.15007, w0=(858000,'J/mol'), E0=(142104,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.06358824511050899, var=3.792920539332787, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing',), comment="""BM rule fitted to 16 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing + Total Standard Deviation in ln(k): 4.064075581202041"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing +Total Standard Deviation in ln(k): 4.064075581202041""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing +Total Standard Deviation in ln(k): 4.064075581202041 +""", +) + +entry( + index = 6, + label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct", + kinetics = ArrheniusBM(A=(1.22e-07,'m^3/(mol*s)'), n=2.98, w0=(846500,'J/mol'), E0=(212387,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct',), comment="""BM rule fitted to 1 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct", + kinetics = ArrheniusBM(A=(1.77e-07,'m^3/(mol*s)'), n=2.94, w0=(858000,'J/mol'), E0=(212844,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct',), comment="""BM rule fitted to 1 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-5COCSCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Ct +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 8, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R", + kinetics = ArrheniusBM(A=(3.26766e-09,'m^3/(mol*s)'), n=3.49827, w0=(858000,'J/mol'), E0=(131868,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14443333294059355, var=8.305517039704704, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R',), comment="""BM rule fitted to 7 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R + Total Standard Deviation in ln(k): 6.14040277086316"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R +Total Standard Deviation in ln(k): 6.14040277086316""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R +Total Standard Deviation in ln(k): 6.14040277086316 +""", +) + +entry( + index = 9, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R", + kinetics = ArrheniusBM(A=(0.891564,'m^3/(mol*s)'), n=0.985671, w0=(858000,'J/mol'), E0=(150184,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.007052630370330484, var=0.9912014232841642, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R',), comment="""BM rule fitted to 4 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R + Total Standard Deviation in ln(k): 2.0136163611420597"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R +Total Standard Deviation in ln(k): 2.0136163611420597""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R +Total Standard Deviation in ln(k): 2.0136163611420597 +""", +) + +entry( + index = 10, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R", + kinetics = ArrheniusBM(A=(132000,'m^3/(mol*s)'), n=0, w0=(858000,'J/mol'), E0=(197826,'J/mol'), Tmin=(1000,'K'), Tmax=(1180,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-2CdN3dN5dcS4dS6d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R", + kinetics = ArrheniusBM(A=(0.0381414,'m^3/(mol*s)'), n=1.36206, w0=(858000,'J/mol'), E0=(137373,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1512664848213554, var=3.20497538350606, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R',), comment="""BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R + Total Standard Deviation in ln(k): 6.4815953127947035"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R +Total Standard Deviation in ln(k): 6.4815953127947035""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R +Total Standard Deviation in ln(k): 6.4815953127947035 +""", +) + +entry( + index = 12, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", + kinetics = ArrheniusBM(A=(8910,'m^3/(mol*s)'), n=0, w0=(858000,'J/mol'), E0=(169755,'J/mol'), Tmin=(464,'K'), Tmax=(557,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R", + kinetics = ArrheniusBM(A=(3.03944e-10,'m^3/(mol*s)'), n=3.77961, w0=(858000,'J/mol'), E0=(119950,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.14910705179089842, var=13.709980217686734, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R',), comment="""BM rule fitted to 4 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R + Total Standard Deviation in ln(k): 7.797571490148185"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R +Total Standard Deviation in ln(k): 7.797571490148185""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R +Total Standard Deviation in ln(k): 7.797571490148185 +""", +) + +entry( + index = 14, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", + kinetics = ArrheniusBM(A=(6.76344e-05,'m^3/(mol*s)'), n=2.19153, w0=(858000,'J/mol'), E0=(149206,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01321817248392336, var=26.283515993403185, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R',), comment="""BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + Total Standard Deviation in ln(k): 10.310977355070442"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 10.310977355070442""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 10.310977355070442 +""", +) + +entry( + index = 15, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", + kinetics = ArrheniusBM(A=(0.119605,'m^3/(mol*s)'), n=1.17525, w0=(858000,'J/mol'), E0=(149276,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.7763568394002489e-15, var=0.0, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R',), comment="""BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + Total Standard Deviation in ln(k): 4.463208139196605e-15"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 4.463208139196605e-15""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 4.463208139196605e-15 +""", +) + +entry( + index = 16, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R", + kinetics = ArrheniusBM(A=(1020,'m^3/(mol*s)'), n=0, w0=(858000,'J/mol'), E0=(143654,'J/mol'), Tmin=(492,'K'), Tmax=(606,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-2CdN3dN5dcS4dS6d-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", + kinetics = ArrheniusBM(A=(1020,'m^3/(mol*s)'), n=0, w0=(858000,'J/mol'), E0=(143654,'J/mol'), Tmin=(492,'K'), Tmax=(606,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-1CdN3dN5dcS4dS6d-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R", + kinetics = ArrheniusBM(A=(0.20079,'m^3/(mol*s)'), n=1.18774, w0=(858000,'J/mol'), E0=(122278,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3988810110276873e-14, var=4.978412222288914e-60, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R',), comment="""BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R + Total Standard Deviation in ln(k): 3.514776409617305e-14"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 3.514776409617305e-14""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R +Total Standard Deviation in ln(k): 3.514776409617305e-14 +""", +) + +entry( + index = 19, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1020,'m^3/(mol*s)'), n=0, w0=(858000,'J/mol'), E0=(144918,'J/mol'), Tmin=(379,'K'), Tmax=(581,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 20, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1020,'m^3/(mol*s)'), n=0, w0=(858000,'J/mol'), E0=(144918,'J/mol'), Tmin=(379,'K'), Tmax=(581,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R", + kinetics = ArrheniusBM(A=(899,'m^3/(mol*s)'), n=0, w0=(858000,'J/mol'), E0=(156378,'J/mol'), Tmin=(515,'K'), Tmax=(572,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-7R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R", + kinetics = ArrheniusBM(A=(1260,'m^3/(mol*s)'), n=0, w0=(858000,'J/mol'), E0=(127005,'J/mol'), Tmin=(352,'K'), Tmax=(423,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_5COCSCdCddCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt->Cd_N-1CdN3dN5dcS4dS6d-inRing_Ext-3Cd-R_Ext-5Cd-R_Ext-6COCSCdCtN3dN3tN5dcN5tcO2dS2dS4dS4tS6dS6tS6tdS6tt-R_Ext-8R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Diels_alder_addition/training/reactions.py b/input/kinetics/families/Diels_alder_addition/training/reactions.py index ca3e6e5a2f..cc4d763689 100644 --- a/input/kinetics/families/Diels_alder_addition/training/reactions.py +++ b/input/kinetics/families/Diels_alder_addition/training/reactions.py @@ -2,47 +2,33 @@ # encoding: utf-8 name = "Diels_alder_addition/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ entry( - index = 1, + index = 0, label = "C4H6 + C2H4 <=> C6H10", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (83.68, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1e+10,'cm^3/(mol*s)'), n=0, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""default""", + shortDesc = """default""", longDesc = -u""" +""" Converted to training reaction from rate rule: diene_out;diene_in;ene """, ) entry( - index = 2, + index = 1, label = "C4H6-2 + C4H6 <=> C8H12", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.91e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (102.257, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (464, 'K'), - Tmax = (557, 'K'), - ), + kinetics = Arrhenius(A=(8.91e+09,'cm^3/(mol*s)'), n=0, Ea=(102.257,'kJ/mol'), T0=(1,'K'), Tmin=(464,'K'), Tmax=(557,'K')), rank = 6, - shortDesc = u"""Huybrechts et al. [198]""", + shortDesc = """Huybrechts et al. [198]""", longDesc = -u""" +""" [198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. (E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene @@ -55,21 +41,14 @@ ) entry( - index = 3, + index = 2, label = "C4H6-3 + C4H6 <=> C8H12-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.91e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (102.257, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (464, 'K'), - Tmax = (557, 'K'), - ), + kinetics = Arrhenius(A=(8.91e+09,'cm^3/(mol*s)'), n=0, Ea=(102.257,'kJ/mol'), T0=(1,'K'), Tmin=(464,'K'), Tmax=(557,'K')), rank = 6, - shortDesc = u"""Huybrechts et al. [198]""", + shortDesc = """Huybrechts et al. [198]""", longDesc = -u""" +""" [198] Huybrechts, G.; Luyckx, L.; Vandenboom, T.; Van Mele, B. Int. J. Chem. Kinet. 1977, 9, 283. (E)-CH2=CHCH=CH2 + (E)-CH2=CHCH=CH2 --> 4-vinylcyclohexene @@ -82,21 +61,14 @@ ) entry( - index = 4, + index = 3, label = "C5H8 + C4H6 <=> C9H14", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.798e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (92.299, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (515, 'K'), - Tmax = (572, 'K'), - ), + kinetics = Arrhenius(A=(1.798e+09,'cm^3/(mol*s)'), n=0, Ea=(92.299,'kJ/mol'), T0=(1,'K'), Tmin=(515,'K'), Tmax=(572,'K')), rank = 6, - shortDesc = u"""Kistiakowsky et al [112]""", + shortDesc = """Kistiakowsky et al [112]""", longDesc = -u""" +""" [112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. (Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl @@ -107,21 +79,14 @@ ) entry( - index = 5, + index = 4, label = "C5H8-2 + C4H6 <=> C9H14-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.798e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (92.299, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (515, 'K'), - Tmax = (572, 'K'), - ), + kinetics = Arrhenius(A=(1.798e+09,'cm^3/(mol*s)'), n=0, Ea=(92.299,'kJ/mol'), T0=(1,'K'), Tmin=(515,'K'), Tmax=(572,'K')), rank = 6, - shortDesc = u"""Kistiakowsky et al [112]""", + shortDesc = """Kistiakowsky et al [112]""", longDesc = -u""" +""" [112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. (Z)-CH3CH=CHCHO + (E)-CH2=CHCH=CH2 --> 3-cyclohexene-1-carboxaldehyde,6-methyl @@ -132,21 +97,14 @@ ) entry( - index = 6, + index = 5, label = "C5H8-3 + C2H4 <=> C7H12", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.64e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (123.888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (1000, 'K'), - Tmax = (1180, 'K'), - ), + kinetics = Arrhenius(A=(2.64e+11,'cm^3/(mol*s)'), n=0, Ea=(123.888,'kJ/mol'), T0=(1,'K'), Tmin=(1000,'K'), Tmax=(1180,'K')), rank = 10, - shortDesc = u"""Simmie [199]""", + shortDesc = """Simmie [199]""", longDesc = -u""" +""" [199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane @@ -157,21 +115,14 @@ ) entry( - index = 7, + index = 6, label = "C2H4 + C5H8-4 <=> C7H12-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.32e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (123.888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (1000, 'K'), - Tmax = (1180, 'K'), - ), + kinetics = Arrhenius(A=(1.32e+11,'cm^3/(mol*s)'), n=0, Ea=(123.888,'kJ/mol'), T0=(1,'K'), Tmin=(1000,'K'), Tmax=(1180,'K')), rank = 10, - shortDesc = u"""Simmie [199]""", + shortDesc = """Simmie [199]""", longDesc = -u""" +""" [199] Simmie, J. M. Int. J. Chem. Kinet. 1978, 10, 227. CH2=C(CH3)CH=CH2 + C2H4 --> 1-methyl-cyclohexane @@ -184,21 +135,14 @@ ) entry( - index = 8, + index = 7, label = "C4H6-3 + C5H8-3 <=> C9H14-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.04e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (78.2408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (492, 'K'), - Tmax = (606, 'K'), - ), + kinetics = Arrhenius(A=(2.04e+09,'cm^3/(mol*s)'), n=0, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(492,'K'), Tmax=(606,'K')), rank = 6, - shortDesc = u"""Kistiakowsky et al [112]""", + shortDesc = """Kistiakowsky et al [112]""", longDesc = -u""" +""" [112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl @@ -209,21 +153,14 @@ ) entry( - index = 9, + index = 8, label = "C4H6-2 + C5H8-4 <=> C9H14-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.04e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (78.2408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (492, 'K'), - Tmax = (606, 'K'), - ), + kinetics = Arrhenius(A=(2.04e+09,'cm^3/(mol*s)'), n=0, Ea=(78.2408,'kJ/mol'), T0=(1,'K'), Tmin=(492,'K'), Tmax=(606,'K')), rank = 6, - shortDesc = u"""Kistiakowsky et al [112]""", + shortDesc = """Kistiakowsky et al [112]""", longDesc = -u""" +""" [112] Kistiakowsky, G. B.; Lacher, J. R. J. Am. Chem. Soc. 1936, 58, 123. CH2=CHCHO + CH2=C(CH3)CH=CH2 --> 3-cyclohexene-1-carboxaldehyde,4-methyl @@ -234,21 +171,14 @@ ) entry( - index = 10, + index = 9, label = "C2H4 + C6H10-2 <=> C8H14", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.14e+09, 'cm^3/(mol*s)', '*|/', 1.05), - n = 0, - Ea = (108.91, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (450, 'K'), - Tmax = (592, 'K'), - ), + kinetics = Arrhenius(A=(9.14e+09,'cm^3/(mol*s)','*|/',1.05), n=0, Ea=(108.91,'kJ/mol'), T0=(1,'K'), Tmin=(450,'K'), Tmax=(592,'K')), rank = 6, - shortDesc = u"""Huybrechts et al. [109]""", + shortDesc = """Huybrechts et al. [109]""", longDesc = -u""" +""" [109] Huybrechts, G.; Rigaux, D.; Vankeerberghen, J.; Van Mele, B. Int. J. Chem. Kinet. 1980, 12, 253. 1,3-cyclohexadiene + C2H4 --> bicyclo[2.2.2]oct-2-ene @@ -259,21 +189,14 @@ ) entry( - index = 11, + index = 10, label = "C3H6 + C6H10-2 <=> C9H16", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.24e+09, 'cm^3/(mol*s)', '*|/', 1.12), - n = 0, - Ea = (111.42, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (488, 'K'), - Tmax = (606, 'K'), - ), + kinetics = Arrhenius(A=(2.24e+09,'cm^3/(mol*s)','*|/',1.12), n=0, Ea=(111.42,'kJ/mol'), T0=(1,'K'), Tmin=(488,'K'), Tmax=(606,'K')), rank = 6, - shortDesc = u"""Huybrechts et al. [108]""", + shortDesc = """Huybrechts et al. [108]""", longDesc = -u""" +""" [108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. 1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) @@ -284,21 +207,14 @@ ) entry( - index = 12, + index = 11, label = "C3H6-2 + C6H10-2 <=> C9H16-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.24e+09, 'cm^3/(mol*s)', '*|/', 1.12), - n = 0, - Ea = (111.42, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (488, 'K'), - Tmax = (606, 'K'), - ), + kinetics = Arrhenius(A=(2.24e+09,'cm^3/(mol*s)','*|/',1.12), n=0, Ea=(111.42,'kJ/mol'), T0=(1,'K'), Tmin=(488,'K'), Tmax=(606,'K')), rank = 6, - shortDesc = u"""Huybrechts et al. [108]""", + shortDesc = """Huybrechts et al. [108]""", longDesc = -u""" +""" [108] Huybrechts, G.; Poppelsdorf, H.; Maesschalck, L.; Van Mele, B. Int. J. Chem. Kinet. 1984, 16, 93. 1,3-cyclohexadiene + CH3CH=CH2 --> bicyclo[2.2.2]oct-2-ene,5-METHYL-(1alpha, 4alpha, 5beta) @@ -309,21 +225,14 @@ ) entry( - index = 13, + index = 12, label = "C4H6-2 + C6H10-2 <=> C10H16", degeneracy = 4.0, - kinetics = Arrhenius( - A = (4.08e+09, 'cm^3/(mol*s)', '*|/', 1.07), - n = 0, - Ea = (83.9729, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (379, 'K'), - Tmax = (581, 'K'), - ), + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)','*|/',1.07), n=0, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(379,'K'), Tmax=(581,'K')), rank = 6, - shortDesc = u"""Van Mele et al [110]""", + shortDesc = """Van Mele et al [110]""", longDesc = -u""" +""" [110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. 1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) @@ -334,21 +243,14 @@ ) entry( - index = 14, + index = 13, label = "C4H6-3 + C6H10-2 <=> C10H16-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (4.08e+09, 'cm^3/(mol*s)', '*|/', 1.07), - n = 0, - Ea = (83.9729, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (379, 'K'), - Tmax = (581, 'K'), - ), + kinetics = Arrhenius(A=(4.08e+09,'cm^3/(mol*s)','*|/',1.07), n=0, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(379,'K'), Tmax=(581,'K')), rank = 6, - shortDesc = u"""Van Mele et al [110]""", + shortDesc = """Van Mele et al [110]""", longDesc = -u""" +""" [110] Van Mele, B.; Tybaert, C.; Huybrechts, G. Int. J. Chem. Kinet. 1987, 19, 1063. 1,3-cyclohexadiene + CH2=CHCHO --> bicyclo[2.2.2]oct-2-ene,2-carboxaldehyde(1alpha, 2alpha, 4alpha) @@ -359,21 +261,14 @@ ) entry( - index = 15, + index = 14, label = "C5H8 + C6H10-2 <=> C11H18", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.52e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (69.831, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (352, 'K'), - Tmax = (423, 'K'), - ), + kinetics = Arrhenius(A=(2.52e+09,'cm^3/(mol*s)'), n=0, Ea=(69.831,'kJ/mol'), T0=(1,'K'), Tmin=(352,'K'), Tmax=(423,'K')), rank = 6, - shortDesc = u"""Benford et al [200]""", + shortDesc = """Benford et al [200]""", longDesc = -u""" +""" [200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. @@ -384,21 +279,14 @@ ) entry( - index = 16, + index = 15, label = "C5H8-2 + C6H10-2 <=> C11H18-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.52e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (69.831, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (352, 'K'), - Tmax = (423, 'K'), - ), + kinetics = Arrhenius(A=(2.52e+09,'cm^3/(mol*s)'), n=0, Ea=(69.831,'kJ/mol'), T0=(1,'K'), Tmin=(352,'K'), Tmax=(423,'K')), rank = 6, - shortDesc = u"""Benford et al [200]""", + shortDesc = """Benford et al [200]""", longDesc = -u""" +""" [200] Benford, G. A.; Wassermann, A. J. Chem. Soc. 1939, 362. Cyclopentadiene + cyclopentadiene --> Tricyclo[5.2.1.02,6]deca-c,8-diene. @@ -409,61 +297,40 @@ ) entry( - index = 17, + index = 16, label = "C7H10 + C4H8 <=> C11H18-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1622, 'cm^3/(mol*s)'), - n = 3.05, - Ea = (103.554, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.1622,'cm^3/(mol*s)'), n=3.05, Ea=(103.554,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO""", + shortDesc = """A. G. Vandeputte, BMK/cbsb7 HO""", longDesc = -u""" +""" Converted to training reaction from rate rule: diene_5ring_Nd_Nd_out;diene_in_2H;ene_HNd_HNd """, ) entry( - index = 18, + index = 17, label = "C3H4 + C4H6 <=> C7H10-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.244, 'cm^3/(mol*s)'), - n = 2.98, - Ea = (117.57, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.244,'cm^3/(mol*s)'), n=2.98, Ea=(117.57,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + propyne""", + shortDesc = """A. G. Vandeputte, BMK/cbsb7 HO, butadiene + propyne""", longDesc = -u""" +""" Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_2H;yne_unsub_monosub """, ) entry( - index = 19, + index = 18, label = "C3H4-2 + C4H6 <=> C7H10-3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.708, 'cm^3/(mol*s)'), - n = 2.94, - Ea = (121.336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.708,'cm^3/(mol*s)'), n=2.94, Ea=(121.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""A. G. Vandeputte, BMK/cbsb7 HO, butadiene + allene""", + shortDesc = """A. G. Vandeputte, BMK/cbsb7 HO, butadiene + allene""", longDesc = -u""" +""" Converted to training reaction from rate rule: diene_unsub_unsub_out;diene_in_2H;allene_unsub """, )