From e513f4f6f829aa141c9f0bd2ce0339cc484f83cf Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 21 Jul 2021 18:07:39 -0400 Subject: [PATCH] added Surface_Dissocation autotree and rules --- .../families/Surface_Dissociation/groups.py | 1200 ++++++++++++++-- .../families/Surface_Dissociation/rules.py | 1256 ++++++++++++++++- 2 files changed, 2315 insertions(+), 141 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation/groups.py b/input/kinetics/families/Surface_Dissociation/groups.py index 0e45366245..92998c3196 100644 --- a/input/kinetics/families/Surface_Dissociation/groups.py +++ b/input/kinetics/families/Surface_Dissociation/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Dissociation/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Surface bond fission of one species into two distinct adsorbates. Atom *1 is bonded to the surface (*3). The image below shows a single bond, but single, double, and triple are possible. What matters is that the bond between *1 and *2 must be single. # NOTE: we should probably include vdW, too! @@ -17,273 +17,1243 @@ so k should be in (m2/mol/s) """ -template(reactants=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) +template(reactants=["Root"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) reverse = "Surface_Association" +reversible = True -reactantNum=2 -productNum=2 +reactantNum = 2 + +productNum = 2 + +autoGenerated = True recipe(actions=[ ['FORM_BOND', '*2', 1, '*4'], ['CHANGE_BOND', '*1', 1, '*3'], - ['BREAK_BOND', '*1', 1, '*2'] + ['BREAK_BOND', '*1', 1, '*2'], ]) entry( - index = 1, - label = "Combined", - group = + index = 0, + label = "Root", + group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T]} 2 *2 R u0 {1,S} 3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-1R!H-R", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,[S,D,T,B,Q]} +2 *2 R u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 2, - label="VacantSite", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R", + group = """ -1 *4 Xv u0 +1 *1 C u0 {2,S} {3,[S,D,T]} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 C u0 {1,S} {6,[S,D,T,B,Q]} +6 R!H u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 3, - label = "C", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H", + group = """ -1 *1 C u0 {2,S} {3,[S,D,T]} -2 *2 R u0 {1,S} -3 *3 Xo u0 {1,[S,D,T]} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} {6,[S,D,T,B,Q]} +6 R!H u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "O", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} 3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( index = 5, - label = "C-H", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C", + group = """ -1 *1 C u0 {2,S} {3,[S,D,T]} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,[S,D,T]} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} {6,D} +6 O u0 {5,D} """, kinetics = None, ) entry( index = 6, - label = "C-O", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H", + group = """ -1 *1 C u0 {2,S} {3,[S,D,T]} -2 *2 O u0 {1,S} -3 *3 Xo u0 {1,[S,D,T]} +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 C u0 {1,S} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( index = 7, - label = "O-H", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H", + group = """ -1 *1 O u0 {2,S} {3,S} +1 *1 C u0 {2,S} {3,[S,D,T]} {5,S} 2 *2 H u0 {1,S} -3 *3 Xo u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 R!H u0 {1,S} """, kinetics = None, ) entry( index = 8, - label = "O-C", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 C u0 {1,S} -3 *3 Xo u0 {1,S} +1 *1 C u0 {2,S} {3,S} {5,S} {6,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} +6 C u0 {1,S} """, kinetics = None, ) entry( index = 9, - label = "N", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C", + group = """ -1 *1 N u0 {2,S} {3,[S,D,T]} -2 *2 R u0 {1,S} +1 *1 C u0 {2,S} {3,[S,D,T]} {5,S} +2 *2 H u0 {1,S} 3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 10, - label = "N-H2", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H", + group = """ -1 *1 N u0 p1 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 11, - label = "N-H", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111", + group = """ -1 *1 N u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,D} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, + facet = "111", ) entry( index = 12, - label = "CH", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001", + group = """ -1 *1 C u0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,T} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, + facet = "001", ) entry( index = 13, - label = "CH2", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H", + group = """ -1 *1 C u0 {2,S} {3,D} {4,S} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,D} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "CH3", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, + facet = "111", ) entry( index = 15, - label = "C-OH", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001", + group = """ -1 *1 C u0 {2,S} {3,S} -2 *2 O u0 {1,S} {4,S} -3 *3 Xo u0 {1,S} -4 H u0 {2,S} +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, + facet = "001", ) entry( index = 16, - label = "O-C=O", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 C u0 {1,S} {4,D} -3 *3 Xo u0 {1,S} -4 O u0 {2,D} +1 *1 C u0 {2,S} {3,[S,D,T]} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O u0 {1,S} """, kinetics = None, ) entry( index = 17, - label = "O-N", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 N u0 {1,S} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} 3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,S} """, kinetics = None, ) entry( index = 18, - label = "O-N=O", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 N u0 {1,S} {4,D} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} 3 *3 Xo u0 {1,S} -4 O u0 {2,D} +4 *4 Xv u0 +5 O u0 {1,S} """, kinetics = None, + facet = "211", ) entry( index = 19, - label = "N-N", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,S} +""", + kinetics = None, + facet = "111", +) + +entry( + index = 20, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H", + group = +""" +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,D} +2 *2 R u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O ux {1,D} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,D} +2 *2 C u0 {1,S} {6,[S,D,T,B,Q]} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O ux {1,D} +6 O u0 {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,D} +2 *2 C u0 {1,S} {6,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O ux {1,D} +6 O u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,D} +2 *2 C u0 {1,S} {6,[B,D,T,Q]} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O ux {1,D} +6 O u0 {2,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 [O,H] u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 O u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 28, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 O u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, + facet = "211", +) + +entry( + index = 29, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 O u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, + facet = "111", +) + +entry( + index = 30, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Root_Sp-3Xo#1R!H", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 R u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_Sp-3Xo#1R!H_2R->O", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 O u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_Sp-3Xo#1R!H_N-2R->O", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 [C,H,N] u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 34, + label = "Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 N u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 35, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 [C,H] u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 36, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 37, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 38, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 39, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 40, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 41, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 42, + label = "Root_N-Sp-3Xo#1R!H", + group = +""" +1 *1 R!H u0 {2,S} {3,[S,D]} +2 *2 R u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 43, + label = "Root_N-Sp-3Xo#1R!H_2R->C", + group = +""" +1 *1 R!H u0 {2,S} {3,[S,D]} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 44, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H", + group = +""" +1 *1 R!H u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 45, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 46, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 47, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 48, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 49, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,[S,D,T,B,Q]} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 50, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,[B,D,T,Q]} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {2,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 52, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 53, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 54, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 55, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C", + group = +""" +1 *1 R!H u0 {2,S} {3,[S,D]} +2 *2 [N,O,H] u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 56, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N", + group = +""" +1 *1 N u0 {2,S} {3,[S,D]} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 57, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 58, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 59, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 60, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "1", +) + +entry( + index = 61, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 62, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 63, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 64, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step", + group = """ 1 *1 N u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "0001step", +) + +entry( + index = 65, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N", + group = +""" +1 *1 [C,O] u0 {2,S} {3,[S,D]} +2 *2 [N,O,H] u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 66, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N", + group = +""" +1 *1 C u0 {2,S} {3,[S,D]} +2 *2 N u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 67, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO", + group = +""" +1 *1 C u0 {2,S} {3,S} 2 *2 N u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 68, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 N u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 69, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N", + group = +""" +1 *1 [C,O] u0 {2,S} {3,[S,D]} +2 *2 [O,H] u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 70, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C", + group = +""" +1 *1 C u0 {2,S} {3,[S,D]} +2 *2 [O,H] u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 71, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 O u0 {1,S} 3 *3 Xo u0 {1,D} +4 *4 Xv u0 """, kinetics = None, ) +entry( + index = 72, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O", + group = +""" +1 *1 C u0 {2,S} {3,[S,D]} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 73, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 74, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 75, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 76, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 77, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 78, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 79, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 80, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 81, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) tree( """ -L1: Combined - L2: C - L3: C-H - L4: CH - L4: CH2 - L4: CH3 - L3: C-O - L4: C-OH - L2: O - L3: O-H - L3: O-C - L4: O-C=O - L3: O-N - L4: O-N=O - L2: N - L3: N-H2 - L3: N-H - L3: N-N -L1: VacantSite +L1: Root + L2: Root_Ext-1R!H-R + L3: Root_Ext-1R!H-R_Ext-5R!H-R + L4: Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H + L5: Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C + L5: Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C + L4: Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H + L3: Root_Ext-1R!H-R_Sp-5R!H-1R!H + L4: Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R + L4: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C + L5: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111 + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001 + L5: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111 + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001 + L4: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C + L5: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211 + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111 + L5: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H + L3: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H + L4: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R + L5: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R + L5: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R + L4: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C + L4: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C + L5: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O + L6: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211 + L6: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111 + L5: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O + L2: Root_Sp-3Xo#1R!H + L3: Root_Sp-3Xo#1R!H_2R->O + L3: Root_Sp-3Xo#1R!H_N-2R->O + L4: Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N + L4: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N + L5: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C + L6: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211 + L6: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111 + L5: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C + L6: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211 + L6: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111 + L2: Root_N-Sp-3Xo#1R!H + L3: Root_N-Sp-3Xo#1R!H_2R->C + L4: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H + L5: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C + L6: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211 + L6: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111 + L5: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C + L6: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R + L7: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C + L7: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C + L4: Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H + L5: Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211 + L5: Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111 + L3: Root_N-Sp-3Xo#1R!H_N-2R->C + L4: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N + L5: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1 + L5: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step + L4: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N + L5: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO + L5: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C + L7: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O + L7: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O + L8: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C + L9: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211 + L9: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111 + L8: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C + L9: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211 + L9: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C + L7: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211 + L7: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111 """ ) + diff --git a/input/kinetics/families/Surface_Dissociation/rules.py b/input/kinetics/families/Surface_Dissociation/rules.py index 4acd0097e0..7eac1fa1fc 100644 --- a/input/kinetics/families/Surface_Dissociation/rules.py +++ b/input/kinetics/families/Surface_Dissociation/rules.py @@ -2,33 +2,1237 @@ # encoding: utf-8 name = "Surface_Dissociation/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ entry( index = 1, - label = "Combined;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (1.0e17, 'm^2/(mol*s)'), - n = 0, - alpha = 0.84, - E0 = (44.25, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -"Arrhenius preexponential values for surface recombination...reactions -are, in the SI system,... 10^13 - 10^14 m2/mol/s ...for bimolecular reactions" -from page 54 of "Silicon epitaxy" -Author: Danilo Crippa; Daniel L Rode; Maurizio Masi -Publisher: San Diego : Academic Press, 2001. -Series: Semiconductors and semimetals, v. 72. - -E0 and alpha are taken from: -"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373. -DOI 10.1007/s10562-010-0477-y -(actual value for E0 was 1.92 eV.) - """ + label = "Root", + kinetics = SurfaceArrheniusBM(A=(1.57514e+135,'m^2/(mol*s)'), n=-34.9301, w0=(407981,'J/mol'), E0=(342774,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.8969500736876843, var=69.96954491172329, Tref=1000.0, N=272, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 272 training reactions at node Root + Total Standard Deviation in ln(k): 21.535374151501507"""), + rank = 11, + shortDesc = """BM rule fitted to 272 training reactions at node Root +Total Standard Deviation in ln(k): 21.535374151501507""", + longDesc = +""" +BM rule fitted to 272 training reactions at node Root +Total Standard Deviation in ln(k): 21.535374151501507 +""", +) + +entry( + index = 2, + label = "Root_Ext-1R!H-R", + kinetics = SurfaceArrheniusBM(A=(2.40471e+167,'m^2/(mol*s)'), n=-44.3921, w0=(449993,'J/mol'), E0=(369632,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.394859162274529, var=51.35873363130022, Tref=1000.0, N=135, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""BM rule fitted to 135 training reactions at node Root_Ext-1R!H-R + Total Standard Deviation in ln(k): 20.384169600096914"""), + rank = 11, + shortDesc = """BM rule fitted to 135 training reactions at node Root_Ext-1R!H-R +Total Standard Deviation in ln(k): 20.384169600096914""", + longDesc = +""" +BM rule fitted to 135 training reactions at node Root_Ext-1R!H-R +Total Standard Deviation in ln(k): 20.384169600096914 +""", +) + +entry( + index = 3, + label = "Root_Sp-3Xo#1R!H", + kinetics = SurfaceArrheniusBM(A=(5.18239e+42,'m^2/(mol*s)'), n=-7.66453, w0=(298401,'J/mol'), E0=(182126,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3881559238449434, var=37.35129885231663, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H',), comment="""BM rule fitted to 26 training reactions at node Root_Sp-3Xo#1R!H + Total Standard Deviation in ln(k): 13.227346699325741"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_Sp-3Xo#1R!H +Total Standard Deviation in ln(k): 13.227346699325741""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_Sp-3Xo#1R!H +Total Standard Deviation in ln(k): 13.227346699325741 +""", +) + +entry( + index = 4, + label = "Root_N-Sp-3Xo#1R!H", + kinetics = SurfaceArrheniusBM(A=(4.67728e+12,'m^2/(mol*s)'), n=1.22753, w0=(382552,'J/mol'), E0=(130841,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07209702000199963, var=38.69812887774173, Tref=1000.0, N=111, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H',), comment="""BM rule fitted to 111 training reactions at node Root_N-Sp-3Xo#1R!H + Total Standard Deviation in ln(k): 12.652168205689994"""), + rank = 11, + shortDesc = """BM rule fitted to 111 training reactions at node Root_N-Sp-3Xo#1R!H +Total Standard Deviation in ln(k): 12.652168205689994""", + longDesc = +""" +BM rule fitted to 111 training reactions at node Root_N-Sp-3Xo#1R!H +Total Standard Deviation in ln(k): 12.652168205689994 +""", +) + +entry( + index = 5, + label = "Root_Ext-1R!H-R_Ext-5R!H-R", + kinetics = SurfaceArrheniusBM(A=(1.18323e+106,'m^2/(mol*s)'), n=-26.186, w0=(467913,'J/mol'), E0=(211036,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3893825934822164, var=32.08301811604532, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 24 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 14.846106065470398"""), + rank = 11, + shortDesc = """BM rule fitted to 24 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 14.846106065470398""", + longDesc = +""" +BM rule fitted to 24 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 14.846106065470398 +""", +) + +entry( + index = 6, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H", + kinetics = SurfaceArrheniusBM(A=(5.14497e+199,'m^2/(mol*s)'), n=-53.9805, w0=(449528,'J/mol'), E0=(442139,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.891164473329081, var=47.141973551936914, Tref=1000.0, N=88, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H',), comment="""BM rule fitted to 88 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 21.028745948843607"""), + rank = 11, + shortDesc = """BM rule fitted to 88 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 21.028745948843607""", + longDesc = +""" +BM rule fitted to 88 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 21.028745948843607 +""", +) + +entry( + index = 7, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H", + kinetics = SurfaceArrheniusBM(A=(1.18035e+26,'m^2/(mol*s)'), n=-2.59937, w0=(433075,'J/mol'), E0=(100279,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07893732278475336, var=50.28281800492878, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H',), comment="""BM rule fitted to 23 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 14.413987325258654"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 14.413987325258654""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 14.413987325258654 +""", +) + +entry( + index = 8, + label = "Root_Sp-3Xo#1R!H_2R->O", + kinetics = SurfaceArrheniusBM(A=(8.82294e+16,'m^2/(mol*s)'), n=0, w0=(352230,'J/mol'), E0=(55315,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_2R->O',), comment="""BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_2R->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_2R->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_2R->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 9, + label = "Root_Sp-3Xo#1R!H_N-2R->O", + kinetics = SurfaceArrheniusBM(A=(9.14006e+45,'m^2/(mol*s)'), n=-8.62715, w0=(296248,'J/mol'), E0=(192143,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.437984754937424, var=35.596790205302725, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O',), comment="""BM rule fitted to 25 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O + Total Standard Deviation in ln(k): 13.061324259475706"""), + rank = 11, + shortDesc = """BM rule fitted to 25 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O +Total Standard Deviation in ln(k): 13.061324259475706""", + longDesc = +""" +BM rule fitted to 25 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O +Total Standard Deviation in ln(k): 13.061324259475706 +""", +) + +entry( + index = 10, + label = "Root_N-Sp-3Xo#1R!H_2R->C", + kinetics = SurfaceArrheniusBM(A=(7.2624e+19,'m^2/(mol*s)'), n=-0.793678, w0=(339590,'J/mol'), E0=(163762,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.020952688544341215, var=28.160351948247598, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C',), comment="""BM rule fitted to 28 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C + Total Standard Deviation in ln(k): 10.691037914897297"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C +Total Standard Deviation in ln(k): 10.691037914897297""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C +Total Standard Deviation in ln(k): 10.691037914897297 +""", +) + +entry( + index = 11, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C", + kinetics = SurfaceArrheniusBM(A=(9.10249e+09,'m^2/(mol*s)'), n=1.99353, w0=(397045,'J/mol'), E0=(119117,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11222287797029276, var=42.754463001812866, Tref=1000.0, N=83, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C',), comment="""BM rule fitted to 83 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C + Total Standard Deviation in ln(k): 13.390307633230297"""), + rank = 11, + shortDesc = """BM rule fitted to 83 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C +Total Standard Deviation in ln(k): 13.390307633230297""", + longDesc = +""" +BM rule fitted to 83 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C +Total Standard Deviation in ln(k): 13.390307633230297 +""", +) + +entry( + index = 12, + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(1.08345e+117,'m^2/(mol*s)'), n=-29.4633, w0=(484304,'J/mol'), E0=(231393,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.5653630369210718, var=41.06347855152741, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H',), comment="""BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 16.7795740326608"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 16.7795740326608""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 16.7795740326608 +""", +) + +entry( + index = 13, + label = "Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(392995,'m^2/(mol*s)'), n=3.57186, w0=(418740,'J/mol'), E0=(271.602,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3319988164081935, var=7.419751407439232, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 6.294909988994371"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 6.294909988994371""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 6.294909988994371 +""", +) + +entry( + index = 14, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R", + kinetics = SurfaceArrheniusBM(A=(5.84924e+19,'m^2/(mol*s)'), n=-0.615032, w0=(491104,'J/mol'), E0=(80855.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.018038659187304497, var=13.454942869878538, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R + Total Standard Deviation in ln(k): 7.398887973701893"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 7.398887973701893""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 7.398887973701893 +""", +) + +entry( + index = 15, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C", + kinetics = SurfaceArrheniusBM(A=(3.33203e+248,'m^2/(mol*s)'), n=-68.4564, w0=(433737,'J/mol'), E0=(544584,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.6449150680802394, var=47.19503601327136, Tref=1000.0, N=58, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C',), comment="""BM rule fitted to 58 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C + Total Standard Deviation in ln(k): 22.93033607448069"""), + rank = 11, + shortDesc = """BM rule fitted to 58 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C +Total Standard Deviation in ln(k): 22.93033607448069""", + longDesc = +""" +BM rule fitted to 58 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C +Total Standard Deviation in ln(k): 22.93033607448069 +""", +) + +entry( + index = 16, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C", + kinetics = SurfaceArrheniusBM(A=(7.48353e+38,'m^2/(mol*s)'), n=-6.52202, w0=(463488,'J/mol'), E0=(123740,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.33029165317527415, var=11.436463627684128, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C + Total Standard Deviation in ln(k): 7.609459713867804"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C +Total Standard Deviation in ln(k): 7.609459713867804""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C +Total Standard Deviation in ln(k): 7.609459713867804 +""", +) + +entry( + index = 17, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R", + kinetics = SurfaceArrheniusBM(A=(2.09845e+57,'m^2/(mol*s)'), n=-11.6529, w0=(376367,'J/mol'), E0=(89560.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.9260620816342477, var=13.89589138279187, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R + Total Standard Deviation in ln(k): 17.33756728607439"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R +Total Standard Deviation in ln(k): 17.33756728607439""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R +Total Standard Deviation in ln(k): 17.33756728607439 +""", +) + +entry( + index = 18, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C", + kinetics = SurfaceArrheniusBM(A=(1.61967e+37,'m^2/(mol*s)'), n=-5.82212, w0=(380416,'J/mol'), E0=(174657,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2589042363866633, var=37.28963168838113, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C + Total Standard Deviation in ln(k): 12.892475417391502"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C +Total Standard Deviation in ln(k): 12.892475417391502""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C +Total Standard Deviation in ln(k): 12.892475417391502 +""", +) + +entry( + index = 19, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C", + kinetics = SurfaceArrheniusBM(A=(1.05837e-34,'m^2/(mol*s)'), n=15.1445, w0=(456619,'J/mol'), E0=(-40776.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.865606854605415, var=27.670655328373577, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C',), comment="""BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C + Total Standard Deviation in ln(k): 25.283194391975897"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C +Total Standard Deviation in ln(k): 25.283194391975897""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C +Total Standard Deviation in ln(k): 25.283194391975897 +""", +) + +entry( + index = 20, + label = "Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N", + kinetics = SurfaceArrheniusBM(A=(1.60621e+37,'m^2/(mol*s)'), n=-6.46926, w0=(264657,'J/mol'), E0=(177034,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2753735753858046, var=82.2545759842997, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N',), comment="""BM rule fitted to 4 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N + Total Standard Deviation in ln(k): 18.87369956705952"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N +Total Standard Deviation in ln(k): 18.87369956705952""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N +Total Standard Deviation in ln(k): 18.87369956705952 +""", +) + +entry( + index = 21, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N", + kinetics = SurfaceArrheniusBM(A=(4.63402e+48,'m^2/(mol*s)'), n=-9.3407, w0=(302265,'J/mol'), E0=(197242,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.4623513589417758, var=33.72237322788738, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N',), comment="""BM rule fitted to 21 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N + Total Standard Deviation in ln(k): 12.803377481415586"""), + rank = 11, + shortDesc = """BM rule fitted to 21 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N +Total Standard Deviation in ln(k): 12.803377481415586""", + longDesc = +""" +BM rule fitted to 21 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N +Total Standard Deviation in ln(k): 12.803377481415586 +""", ) + +entry( + index = 22, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(7.43444e+21,'m^2/(mol*s)'), n=-1.40158, w0=(359772,'J/mol'), E0=(173190,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0379943322428607, var=39.23751609284379, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H',), comment="""BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 12.653094882294695"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 12.653094882294695""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 12.653094882294695 +""", +) + +entry( + index = 23, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(3.26968e+20,'m^2/(mol*s)'), n=-0.970526, w0=(312681,'J/mol'), E0=(159066,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.029934960774732525, var=21.667197520530717, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H',), comment="""BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 9.406861732593525"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 9.406861732593525""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 9.406861732593525 +""", +) + +entry( + index = 24, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N", + kinetics = SurfaceArrheniusBM(A=(75.3061,'m^2/(mol*s)'), n=4.39262, w0=(383632,'J/mol'), E0=(118812,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2221161090213995, var=50.436400048652395, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N',), comment="""BM rule fitted to 38 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N + Total Standard Deviation in ln(k): 14.79542635755025"""), + rank = 11, + shortDesc = """BM rule fitted to 38 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N +Total Standard Deviation in ln(k): 14.79542635755025""", + longDesc = +""" +BM rule fitted to 38 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N +Total Standard Deviation in ln(k): 14.79542635755025 +""", +) + +entry( + index = 25, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N", + kinetics = SurfaceArrheniusBM(A=(1.98118e+18,'m^2/(mol*s)'), n=-0.479647, w0=(408372,'J/mol'), E0=(121992,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0031597227176554275, var=33.17114725796785, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N',), comment="""BM rule fitted to 45 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N + Total Standard Deviation in ln(k): 11.554090072997543"""), + rank = 11, + shortDesc = """BM rule fitted to 45 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N +Total Standard Deviation in ln(k): 11.554090072997543""", + longDesc = +""" +BM rule fitted to 45 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N +Total Standard Deviation in ln(k): 11.554090072997543 +""", +) + +entry( + index = 26, + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C", + kinetics = SurfaceArrheniusBM(A=(2.08052e+18,'m^2/(mol*s)'), n=-0.235905, w0=(491104,'J/mol'), E0=(62386.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00484808790235725, var=10.92372277968423, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C + Total Standard Deviation in ln(k): 6.638042181143128"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C +Total Standard Deviation in ln(k): 6.638042181143128""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C +Total Standard Deviation in ln(k): 6.638042181143128 +""", +) + +entry( + index = 27, + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C", + kinetics = SurfaceArrheniusBM(A=(1.64123e+83,'m^2/(mol*s)'), n=-19.5411, w0=(470703,'J/mol'), E0=(7518.88,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.8037080394981935, var=188.03521339414823, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C + Total Standard Deviation in ln(k): 39.559734862039605"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C +Total Standard Deviation in ln(k): 39.559734862039605""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C +Total Standard Deviation in ln(k): 39.559734862039605 +""", +) + +entry( + index = 28, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(3.57425e+56,'m^2/(mol*s)'), n=-11.7762, w0=(473243,'J/mol'), E0=(169182,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6098748643777594, var=34.09338285285741, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H',), comment="""BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 13.237904639544219"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 13.237904639544219""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 13.237904639544219 +""", +) + +entry( + index = 29, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(2.53807e+274,'m^2/(mol*s)'), n=-76.0684, w0=(396864,'J/mol'), E0=(589272,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.078849594123279, var=24.44147259644912, Tref=1000.0, N=30, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H',), comment="""BM rule fitted to 30 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 20.159438785784783"""), + rank = 11, + shortDesc = """BM rule fitted to 30 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 20.159438785784783""", + longDesc = +""" +BM rule fitted to 30 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 20.159438785784783 +""", +) + +entry( + index = 30, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(1.45902e+36,'m^2/(mol*s)'), n=-5.73381, w0=(470102,'J/mol'), E0=(112127,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2800220416541504, var=7.375583391802708, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H',), comment="""BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 6.148037567781896"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 6.148037567781896""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 6.148037567781896 +""", +) + +entry( + index = 31, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(1.16208e+17,'m^2/(mol*s)'), n=0, w0=(390740,'J/mol'), E0=(137617,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 32, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R", + kinetics = SurfaceArrheniusBM(A=(3.55976e+17,'m^2/(mol*s)'), n=0.0733274, w0=(376367,'J/mol'), E0=(19888.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 33, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R", + kinetics = SurfaceArrheniusBM(A=(1.53323e+15,'m^2/(mol*s)'), n=0.796924, w0=(376367,'J/mol'), E0=(27386.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O", + kinetics = SurfaceArrheniusBM(A=(6.39043e-49,'m^2/(mol*s)'), n=19.4081, w0=(442409,'J/mol'), E0=(-73771.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.50262240353867, var=28.189497938013286, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O + Total Standard Deviation in ln(k): 26.982144163276075"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O +Total Standard Deviation in ln(k): 26.982144163276075""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O +Total Standard Deviation in ln(k): 26.982144163276075 +""", +) + +entry( + index = 35, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O", + kinetics = SurfaceArrheniusBM(A=(7.91246e+10,'m^2/(mol*s)'), n=1.63398, w0=(470829,'J/mol'), E0=(-18769.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.17692755167948, var=14.695192344116979, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O + Total Standard Deviation in ln(k): 18.179806203784224"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O +Total Standard Deviation in ln(k): 18.179806203784224""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O +Total Standard Deviation in ln(k): 18.179806203784224 +""", +) + +entry( + index = 36, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C", + kinetics = SurfaceArrheniusBM(A=(1.56711e+65,'m^2/(mol*s)'), n=-14.1479, w0=(268529,'J/mol'), E0=(235159,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6994128854333748, var=48.825549016360085, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C',), comment="""BM rule fitted to 13 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C + Total Standard Deviation in ln(k): 15.765461503733503"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C +Total Standard Deviation in ln(k): 15.765461503733503""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C +Total Standard Deviation in ln(k): 15.765461503733503 +""", +) + +entry( + index = 37, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C", + kinetics = SurfaceArrheniusBM(A=(1.5145e-09,'m^2/(mol*s)'), n=7.50797, w0=(357086,'J/mol'), E0=(72564.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9460730470145949, var=16.408062204428354, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C',), comment="""BM rule fitted to 8 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C + Total Standard Deviation in ln(k): 10.497621539431204"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C +Total Standard Deviation in ln(k): 10.497621539431204""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C +Total Standard Deviation in ln(k): 10.497621539431204 +""", +) + +entry( + index = 38, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C", + kinetics = SurfaceArrheniusBM(A=(1.01754e+10,'m^2/(mol*s)'), n=2.14464, w0=(384934,'J/mol'), E0=(136354,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4719292706445465, var=66.51482295697618, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C + Total Standard Deviation in ln(k): 17.535693663778755"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C +Total Standard Deviation in ln(k): 17.535693663778755""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C +Total Standard Deviation in ln(k): 17.535693663778755 +""", +) + +entry( + index = 39, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C", + kinetics = SurfaceArrheniusBM(A=(1.14766e+20,'m^2/(mol*s)'), n=-0.937764, w0=(327421,'J/mol'), E0=(190091,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03447456366908308, var=2.6927947972202007, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C + Total Standard Deviation in ln(k): 3.376337113280562"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 3.376337113280562""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 3.376337113280562 +""", +) + +entry( + index = 40, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211", + kinetics = SurfaceArrheniusBM(A=(2.32699e+20,'m^2/(mol*s)'), n=-0.927007, w0=(313758,'J/mol'), E0=(178253,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.026863200015417785, var=26.977486748917624, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211 + Total Standard Deviation in ln(k): 10.480060666051736"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211 +Total Standard Deviation in ln(k): 10.480060666051736""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211 +Total Standard Deviation in ln(k): 10.480060666051736 +""", +) + +entry( + index = 41, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(8.56951e+21,'m^2/(mol*s)'), n=-1.38946, w0=(311604,'J/mol'), E0=(142493,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05534014901662765, var=12.006756638767104, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111 + Total Standard Deviation in ln(k): 7.0856064363681766"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 7.0856064363681766""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 7.0856064363681766 +""", +) + +entry( + index = 42, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N", + kinetics = SurfaceArrheniusBM(A=(8.04592e-35,'m^2/(mol*s)'), n=15.0301, w0=(408038,'J/mol'), E0=(32603.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6307697073843109, var=43.59009075306925, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N',), comment="""BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N + Total Standard Deviation in ln(k): 14.820669231968536"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N +Total Standard Deviation in ln(k): 14.820669231968536""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N +Total Standard Deviation in ln(k): 14.820669231968536 +""", +) + +entry( + index = 43, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N", + kinetics = SurfaceArrheniusBM(A=(4.63738e+12,'m^2/(mol*s)'), n=1.19639, w0=(359226,'J/mol'), E0=(146962,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05270916432382204, var=67.48125246288559, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N',), comment="""BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N + Total Standard Deviation in ln(k): 16.600727003076706"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N +Total Standard Deviation in ln(k): 16.600727003076706""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N +Total Standard Deviation in ln(k): 16.600727003076706 +""", +) + +entry( + index = 44, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N", + kinetics = SurfaceArrheniusBM(A=(4.43941e+45,'m^2/(mol*s)'), n=-8.41388, w0=(342116,'J/mol'), E0=(192901,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3410679779844214, var=49.19252458685362, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N',), comment="""BM rule fitted to 8 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N + Total Standard Deviation in ln(k): 14.917641861629903"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N +Total Standard Deviation in ln(k): 14.917641861629903""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N +Total Standard Deviation in ln(k): 14.917641861629903 +""", +) + +entry( + index = 45, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N", + kinetics = SurfaceArrheniusBM(A=(2.21657e-26,'m^2/(mol*s)'), n=12.4647, w0=(422698,'J/mol'), E0=(12201.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.49294167929563565, var=35.953322128917016, Tref=1000.0, N=37, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N',), comment="""BM rule fitted to 37 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N + Total Standard Deviation in ln(k): 13.259156804079756"""), + rank = 11, + shortDesc = """BM rule fitted to 37 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N +Total Standard Deviation in ln(k): 13.259156804079756""", + longDesc = +""" +BM rule fitted to 37 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N +Total Standard Deviation in ln(k): 13.259156804079756 +""", +) + +entry( + index = 46, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(9.84829e+57,'m^2/(mol*s)'), n=-12.1976, w0=(472347,'J/mol'), E0=(173529,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6336597471000702, var=34.88292255019425, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111',), comment="""BM rule fitted to 27 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111 + Total Standard Deviation in ln(k): 13.432429408860344"""), + rank = 11, + shortDesc = """BM rule fitted to 27 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 13.432429408860344""", + longDesc = +""" +BM rule fitted to 27 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 13.432429408860344 +""", +) + +entry( + index = 47, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001", + kinetics = SurfaceArrheniusBM(A=(1.2297e+16,'m^2/(mol*s)'), n=0, w0=(497435,'J/mol'), E0=(48679.9,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 48, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(1.75143e+272,'m^2/(mol*s)'), n=-75.3759, w0=(394849,'J/mol'), E0=(586924,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.113927712613465, var=24.72820738471334, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111',), comment="""BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111 + Total Standard Deviation in ln(k): 20.305541055735777"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 20.305541055735777""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 20.305541055735777 +""", +) + +entry( + index = 49, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001", + kinetics = SurfaceArrheniusBM(A=(14903.4,'m^2/(mol*s)'), n=3.8572, w0=(425071,'J/mol'), E0=(3772.63,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.042853798327232774, var=3.0900685762470905, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001 + Total Standard Deviation in ln(k): 3.631714636649247"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001 +Total Standard Deviation in ln(k): 3.631714636649247""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001 +Total Standard Deviation in ln(k): 3.631714636649247 +""", +) + +entry( + index = 50, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211", + kinetics = SurfaceArrheniusBM(A=(2.38102e+29,'m^2/(mol*s)'), n=-3.77531, w0=(471952,'J/mol'), E0=(98275.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18547639085810522, var=10.587574987864699, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211 + Total Standard Deviation in ln(k): 6.989139147024395"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211 +Total Standard Deviation in ln(k): 6.989139147024395""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211 +Total Standard Deviation in ln(k): 6.989139147024395 +""", +) + +entry( + index = 51, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(1.44689e+39,'m^2/(mol*s)'), n=-6.56353, w0=(467881,'J/mol'), E0=(118002,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.297002257711145, var=9.482770901709403, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111 + Total Standard Deviation in ln(k): 6.919639685529385"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 6.919639685529385""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 6.919639685529385 +""", +) + +entry( + index = 52, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211", + kinetics = SurfaceArrheniusBM(A=(1.70395e-56,'m^2/(mol*s)'), n=21.6467, w0=(443572,'J/mol'), E0=(-34734.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.465379395446674, var=14.099382353536285, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211 + Total Standard Deviation in ln(k): 23.77228051212761"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211 +Total Standard Deviation in ln(k): 23.77228051212761""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211 +Total Standard Deviation in ln(k): 23.77228051212761 +""", +) + +entry( + index = 53, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111", + kinetics = SurfaceArrheniusBM(A=(1.09952e+17,'m^2/(mol*s)'), n=0, w0=(427156,'J/mol'), E0=(54005.1,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 54, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211", + kinetics = SurfaceArrheniusBM(A=(2.0864e+48,'m^2/(mol*s)'), n=-9.15925, w0=(271767,'J/mol'), E0=(150963,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07752314507393739, var=28.964429647162707, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211 + Total Standard Deviation in ln(k): 10.98398763959116"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211 +Total Standard Deviation in ln(k): 10.98398763959116""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211 +Total Standard Deviation in ln(k): 10.98398763959116 +""", +) + +entry( + index = 55, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111", + kinetics = SurfaceArrheniusBM(A=(2.33862e+97,'m^2/(mol*s)'), n=-23.6577, w0=(265754,'J/mol'), E0=(348155,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0347162039357691, var=21.056728430392727, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111',), comment="""BM rule fitted to 7 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111 + Total Standard Deviation in ln(k): 11.799039795534902"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111 +Total Standard Deviation in ln(k): 11.799039795534902""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111 +Total Standard Deviation in ln(k): 11.799039795534902 +""", +) + +entry( + index = 56, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211", + kinetics = SurfaceArrheniusBM(A=(2.54179e+16,'m^2/(mol*s)'), n=0, w0=(390365,'J/mol'), E0=(91547.3,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211',), comment="""BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 57, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111", + kinetics = SurfaceArrheniusBM(A=(2.01071e+06,'m^2/(mol*s)'), n=3.03633, w0=(348730,'J/mol'), E0=(112759,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6436549588740802, var=11.325387499798081, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111',), comment="""BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111 + Total Standard Deviation in ln(k): 8.36380118573777"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111 +Total Standard Deviation in ln(k): 8.36380118573777""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111 +Total Standard Deviation in ln(k): 8.36380118573777 +""", +) + +entry( + index = 58, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211", + kinetics = SurfaceArrheniusBM(A=(8.3846e+19,'m^2/(mol*s)'), n=-0.785077, w0=(388073,'J/mol'), E0=(126542,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01014512844372736, var=0.6450215888467409, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211',), comment="""BM rule fitted to 5 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211 + Total Standard Deviation in ln(k): 1.6355578878112242"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211 +Total Standard Deviation in ln(k): 1.6355578878112242""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211 +Total Standard Deviation in ln(k): 1.6355578878112242 +""", +) + +entry( + index = 59, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111", + kinetics = SurfaceArrheniusBM(A=(524.933,'m^2/(mol*s)'), n=4.29736, w0=(381010,'J/mol'), E0=(159353,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8329414587262665, var=186.3712193596614, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111 + Total Standard Deviation in ln(k): 29.46102894212376"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111 +Total Standard Deviation in ln(k): 29.46102894212376""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111 +Total Standard Deviation in ln(k): 29.46102894212376 +""", +) + +entry( + index = 60, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R", + kinetics = SurfaceArrheniusBM(A=(9.53522e+18,'m^2/(mol*s)'), n=-0.366741, w0=(316198,'J/mol'), E0=(224764,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0024898490583958794, var=76.45236775478749, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R + Total Standard Deviation in ln(k): 17.535066947621488"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R +Total Standard Deviation in ln(k): 17.535066947621488""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R +Total Standard Deviation in ln(k): 17.535066947621488 +""", +) + +entry( + index = 61, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211", + kinetics = SurfaceArrheniusBM(A=(2.77774e-14,'m^2/(mol*s)'), n=8.97487, w0=(403678,'J/mol'), E0=(88488.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5917350312055247, var=43.14800728653251, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211',), comment="""BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211 + Total Standard Deviation in ln(k): 14.655303364809086"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211 +Total Standard Deviation in ln(k): 14.655303364809086""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211 +Total Standard Deviation in ln(k): 14.655303364809086 +""", +) + +entry( + index = 62, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111", + kinetics = SurfaceArrheniusBM(A=(1.64942e+16,'m^2/(mol*s)'), n=0, w0=(427619,'J/mol'), E0=(93367.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 63, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1", + kinetics = SurfaceArrheniusBM(A=(1.64942e+16,'m^2/(mol*s)'), n=0, w0=(438632,'J/mol'), E0=(62808.4,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 64, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211", + kinetics = SurfaceArrheniusBM(A=(8.50353e-13,'m^2/(mol*s)'), n=8.5161, w0=(355711,'J/mol'), E0=(81530.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5074913462846371, var=15.324722115509099, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211',), comment="""BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211 + Total Standard Deviation in ln(k): 9.123000867006265"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211 +Total Standard Deviation in ln(k): 9.123000867006265""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211 +Total Standard Deviation in ln(k): 9.123000867006265 +""", +) + +entry( + index = 65, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111", + kinetics = SurfaceArrheniusBM(A=(2.13171e+16,'m^2/(mol*s)'), n=0, w0=(364154,'J/mol'), E0=(381365,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 66, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step", + kinetics = SurfaceArrheniusBM(A=(2.13171e+16,'m^2/(mol*s)'), n=0, w0=(390389,'J/mol'), E0=(117770,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 67, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO", + kinetics = SurfaceArrheniusBM(A=(4.81217e+48,'m^2/(mol*s)'), n=-9.29827, w0=(378298,'J/mol'), E0=(154588,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3845701930091715, var=12.262833964437554, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO + Total Standard Deviation in ln(k): 7.9865041034366895"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO +Total Standard Deviation in ln(k): 7.9865041034366895""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO +Total Standard Deviation in ln(k): 7.9865041034366895 +""", +) + +entry( + index = 68, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO", + kinetics = SurfaceArrheniusBM(A=(6.26622e+19,'m^2/(mol*s)'), n=-0.787521, w0=(305934,'J/mol'), E0=(183163,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0252922487607271, var=5.522038136574187, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO + Total Standard Deviation in ln(k): 4.774478788539029"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO +Total Standard Deviation in ln(k): 4.774478788539029""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO +Total Standard Deviation in ln(k): 4.774478788539029 +""", +) + +entry( + index = 69, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C", + kinetics = SurfaceArrheniusBM(A=(1.19571e-18,'m^2/(mol*s)'), n=10.1976, w0=(413580,'J/mol'), E0=(10461.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5350272059459763, var=31.400865825969806, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C',), comment="""BM rule fitted to 25 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C + Total Standard Deviation in ln(k): 12.578118260100682"""), + rank = 11, + shortDesc = """BM rule fitted to 25 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C +Total Standard Deviation in ln(k): 12.578118260100682""", + longDesc = +""" +BM rule fitted to 25 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C +Total Standard Deviation in ln(k): 12.578118260100682 +""", +) + +entry( + index = 70, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C", + kinetics = SurfaceArrheniusBM(A=(1.59511e+15,'m^2/(mol*s)'), n=0.363995, w0=(441692,'J/mol'), E0=(153100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.015610771378276506, var=4.938616633571274, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C + Total Standard Deviation in ln(k): 4.4943455100750676"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C +Total Standard Deviation in ln(k): 4.4943455100750676""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C +Total Standard Deviation in ln(k): 4.4943455100750676 +""", +) + +entry( + index = 71, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C", + kinetics = SurfaceArrheniusBM(A=(1.864e+18,'m^2/(mol*s)'), n=0, w0=(316198,'J/mol'), E0=(206686,'J/mol'), Tmin=(298,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 72, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C", + kinetics = SurfaceArrheniusBM(A=(8.733e+16,'m^2/(mol*s)'), n=0, w0=(316198,'J/mol'), E0=(232671,'J/mol'), Tmin=(298,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 73, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O", + kinetics = SurfaceArrheniusBM(A=(2.32149e+22,'m^2/(mol*s)'), n=-1.51575, w0=(366167,'J/mol'), E0=(98935.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03247112308398761, var=11.661658872364502, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O + Total Standard Deviation in ln(k): 6.927589854433306"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O +Total Standard Deviation in ln(k): 6.927589854433306""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O +Total Standard Deviation in ln(k): 6.927589854433306 +""", +) + +entry( + index = 74, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O", + kinetics = SurfaceArrheniusBM(A=(2.66651e-20,'m^2/(mol*s)'), n=10.6104, w0=(428553,'J/mol'), E0=(-2130.14,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6119788454193801, var=29.834308185209128, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O',), comment="""BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O + Total Standard Deviation in ln(k): 12.487656873887435"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O +Total Standard Deviation in ln(k): 12.487656873887435""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O +Total Standard Deviation in ln(k): 12.487656873887435 +""", +) + +entry( + index = 75, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211", + kinetics = SurfaceArrheniusBM(A=(3.51932e+13,'m^2/(mol*s)'), n=0.852458, w0=(443332,'J/mol'), E0=(141429,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04406299335321257, var=2.467022128534978, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211 + Total Standard Deviation in ln(k): 3.259499692961258"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211 +Total Standard Deviation in ln(k): 3.259499692961258""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211 +Total Standard Deviation in ln(k): 3.259499692961258 +""", +) + +entry( + index = 76, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111", + kinetics = SurfaceArrheniusBM(A=(4.4697e+16,'m^2/(mol*s)'), n=-0.063298, w0=(435886,'J/mol'), E0=(168492,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005727277627589054, var=7.6715204332427565, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111 + Total Standard Deviation in ln(k): 5.567007069067135"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111 +Total Standard Deviation in ln(k): 5.567007069067135""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111 +Total Standard Deviation in ln(k): 5.567007069067135 +""", +) + +entry( + index = 77, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C", + kinetics = SurfaceArrheniusBM(A=(1.77743e-20,'m^2/(mol*s)'), n=10.6606, w0=(481549,'J/mol'), E0=(-293.437,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9905121946422896, var=21.732111173630404, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C + Total Standard Deviation in ln(k): 11.834340451859"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C +Total Standard Deviation in ln(k): 11.834340451859""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C +Total Standard Deviation in ln(k): 11.834340451859 +""", +) + +entry( + index = 78, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C", + kinetics = SurfaceArrheniusBM(A=(3.53039e-20,'m^2/(mol*s)'), n=10.5803, w0=(404093,'J/mol'), E0=(-9694.56,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.919500347981324, var=42.2850085702528, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C',), comment="""BM rule fitted to 13 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C + Total Standard Deviation in ln(k): 17.859040766405183"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C +Total Standard Deviation in ln(k): 17.859040766405183""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C +Total Standard Deviation in ln(k): 17.859040766405183 +""", +) + +entry( + index = 79, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211", + kinetics = SurfaceArrheniusBM(A=(1.14543e+16,'m^2/(mol*s)'), n=0, w0=(501939,'J/mol'), E0=(102144,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 80, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111", + kinetics = SurfaceArrheniusBM(A=(1.04704e-17,'m^2/(mol*s)'), n=9.87164, w0=(474408,'J/mol'), E0=(-20058.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.633981389472654, var=26.37424699141001, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111 + Total Standard Deviation in ln(k): 14.400970944328558"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111 +Total Standard Deviation in ln(k): 14.400970944328558""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111 +Total Standard Deviation in ln(k): 14.400970944328558 +""", +) + +entry( + index = 81, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211", + kinetics = SurfaceArrheniusBM(A=(3.0744e+25,'m^2/(mol*s)'), n=-2.67508, w0=(401464,'J/mol'), E0=(155463,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13636370436974846, var=44.702051605875106, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211 + Total Standard Deviation in ln(k): 13.746199484232868"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211 +Total Standard Deviation in ln(k): 13.746199484232868""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211 +Total Standard Deviation in ln(k): 13.746199484232868 +""", +) + +entry( + index = 82, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111", + kinetics = SurfaceArrheniusBM(A=(6.29061e-32,'m^2/(mol*s)'), n=14.1254, w0=(404511,'J/mol'), E0=(-129428,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.228890362246813, var=49.1105754639089, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111 + Total Standard Deviation in ln(k): 27.186885995655178"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111 +Total Standard Deviation in ln(k): 27.186885995655178""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111 +Total Standard Deviation in ln(k): 27.186885995655178 +""", +) +