diff --git a/families/images/Ketoenol.png b/families/images/Ketoenol.png new file mode 100644 index 0000000000..0d0758a58c Binary files /dev/null and b/families/images/Ketoenol.png differ diff --git a/families/rmg_reaction_families.pdf b/families/rmg_reaction_families.pdf index fc99c8d341..397d478d4e 100644 Binary files a/families/rmg_reaction_families.pdf and b/families/rmg_reaction_families.pdf differ diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py index 1068593574..dd9b538c8f 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py @@ -4,6 +4,11 @@ name = "1,3_sigmatropic_rearrangement/groups" shortDesc = "" longDesc = """ +20211127: The 1,3_sigmatropic_rearrangement family was too generalized and did a poor job of estimating ketoenol +reactions that matched the root node. Thus, this family was broken up into two families: +1) ketoenol tautomerization reactions +2) 1,3 sigmatropic rearrangement (this file) + 20211010: The ketoenol family was generalized to accept R!H rather than previously only accepting O or S. The family name was also updated to 1,3_sigmatropic_rearrangement to reflect the newly extended reaction template. @@ -33,8 +38,6 @@ ['FORM_BOND', '*4', 1, '*1'], ]) -boundaryAtoms = ["*2", "*3"] - entry( index = 0, label = "Root", @@ -43,1511 +46,521 @@ 1 *2 R!H u0 {2,S} {3,D} 2 *3 R!H u0 {1,S} {4,S} 3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +4 *4 R!H u0 {2,S} """, kinetics = None, ) entry( index = 1, - label = "Root_1R!H-inRing", + label = "Root_Ext-2R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 R!H u0 {1,S} {4,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} 3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +4 *4 R!H u0 {2,S} +5 R!H ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 2, - label = "Root_1R!H-inRing_4R->N", + label = "Root_Ext-2R!H-R_5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 R!H u0 {1,S} {4,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} 3 *1 R!H u0 {1,D} -4 *4 N u0 {2,S} +4 *4 R!H u0 {2,S} +5 C ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 3, - label = "Root_1R!H-inRing_N-4R->N", + label = "Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 R!H u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 R!H u0 {1,D} +4 *4 R!H u0 r1 {2,S} +5 C ux r1 {2,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} +5 C u0 {2,S} """, kinetics = None, ) entry( index = 5, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r1 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,S} +3 *1 N u0 r0 {1,D} +4 *4 C u0 r1 {2,S} +5 C u0 r1 {2,S} """, kinetics = None, ) entry( index = 6, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C", + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r1 {1,D} {5,[S,D,T,B,Q]} -4 *4 [C,H] u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,S} +3 *1 O u0 r0 {1,D} +4 *4 C u0 r1 {2,S} +5 C u0 r1 {2,S} """, kinetics = None, ) entry( index = 7, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R", + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r1 {1,D} {5,[S,D,T,B,Q]} -4 *4 [C,H] u0 {2,S} -5 C ux r1 {3,[S,D,T,B,Q]} -6 R!H ux {1,[S,D,T,B,Q]} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 R!H u0 {1,D} +4 *4 N u0 r1 {2,S} +5 C ux r1 {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 8, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C", + label = "Root_Ext-2R!H-R_N-5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r1 {1,D} {5,S} -4 *4 [C,H] u0 {2,S} -5 [P,Si,F,I,Br,Cl,O,S,N] u0 r1 {3,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} +5 N ux {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing", + label = "Root_Ext-2R!H-R_N-5R!H->C_3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 R!H u0 r0 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 N u0 {1,D} +4 *4 C u0 r1 {2,S} +5 N ux r1 {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 10, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O", + label = "Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 [C,H] u0 {2,S} +1 *2 C u0 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]} +3 *1 O u0 {1,D} +4 *4 C u0 r1 {2,S} +5 N ux r1 {2,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 11, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R", + label = "Root_1R!H-inRing", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 R!H u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {2,[S,D,T,B,Q]} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 R!H u0 {2,S} """, kinetics = None, ) entry( index = 12, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN", + label = "Root_1R!H-inRing_2R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 {1,S} {4,S} {5,S} -3 *1 R!H u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {2,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 13, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C", + label = "Root_1R!H-inRing_2R!H->N_3R!H->N", group = """ 1 *2 C u0 r1 {2,S} {3,D} -2 *3 C u0 {1,S} {4,S} {5,S} -3 *1 C u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,S} +2 *3 N u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 14, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R", + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 C u0 r1 {1,S} {4,S} {5,S} -3 *1 C u0 r1 {1,D} -4 *4 H u0 {2,S} -5 C ux r1 {2,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 C ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 15, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C", + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 {1,S} {4,S} {5,S} -3 *1 [O,N] u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {2,S} +1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,[S,D,T,B,Q]} +5 C ux r1 {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 16, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C", + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 C u0 r1 {1,S} {4,S} {5,S} -3 *1 [O,N] u0 {1,D} -4 *4 H u0 r0 {2,S} -5 R!H u0 r1 {2,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 [F,I,N,Br,Cl,O,P,S,Si] u0 r1 {4,D} """, kinetics = None, ) entry( index = 17, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C", + label = "Root_1R!H-inRing_2R!H->N_N-3R!H->N", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {2,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 N u0 r1 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 r1 {2,S} """, kinetics = None, ) entry( index = 18, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R", + label = "Root_1R!H-inRing_N-2R!H->N", group = """ 1 *2 C u0 r1 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} {5,S} -3 *1 N u0 r1 {1,D} {6,[S,D,T,B,Q]} -4 *4 H u0 {2,S} -5 R!H ux r1 {2,S} -6 C ux r1 {3,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} {8,[S,D,T,B,Q]} -7 R!H ux {6,[S,D,T,B,Q]} -8 R!H ux {6,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 R!H u0 {2,S} """, kinetics = None, ) entry( index = 19, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 r1 {1,S} {4,S} {5,S} -3 *1 N u0 r1 {1,D} -4 *4 H u0 {2,S} -5 R!H ux r1 {2,S} -6 R!H ux {1,[S,D,T,B,Q]} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 20, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 [C,N] u0 r1 {1,S} {4,S} {5,[B,D,T,Q]} -3 *1 R!H u0 {1,D} -4 *4 H u0 r0 {2,S} -5 R!H u0 r1 {2,[B,D,T,Q]} +1 *2 C u0 r1 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 r1 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 21, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 C u0 {4,D} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 C u0 r1 {4,D} """, kinetics = None, ) entry( index = 22, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R", + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 N u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 C u0 {4,D} -6 C u0 {1,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 r1 {1,D} +4 *4 C u0 r1 {2,S} {5,D} +5 [F,I,N,Br,Cl,O,P,S,Si] u0 r1 {4,D} """, kinetics = None, ) entry( index = 23, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O", + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->C", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 C u0 r1 {4,D} -6 C u0 {1,S} +1 *2 C u0 r1 {2,S} {3,D} +2 *3 O u0 r1 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 N u0 r1 {2,S} """, kinetics = None, ) entry( index = 24, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O", + label = "Root_N-1R!H-inRing", group = """ -1 *2 C u0 r1 {2,S} {3,D} {6,S} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 C u0 r1 {4,D} -6 C u0 {1,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( index = 25, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R", group = """ -1 *2 C u0 r1 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 [P,Si,F,I,Br,Cl,O,S,N] u0 r1 {4,D} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 R!H u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 26, - label = "Root_N-1R!H-inRing", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N", group = """ 1 *2 C u0 r0 {2,S} {3,D} -2 *3 R!H u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 27, - label = "Root_N-1R!H-inRing_2R!H->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O", group = """ 1 *2 C u0 r0 {2,S} {3,D} -2 *3 C u0 {1,S} {4,S} +2 *3 N u0 {1,S} {4,S} 3 *1 O u0 {1,D} -4 *4 R u0 {2,S} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 28, - label = "Root_N-1R!H-inRing_2R!H->C_4R->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 C u0 r0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,D} {6,[S,D,T,B,Q]} +5 O u0 r0 {4,D} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 29, - label = "Root_N-1R!H-inRing_2R!H->C_N-4R->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 C u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 N u0 {1,S} {4,S} +3 *1 O u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 O ux {4,[S,D,T,B,Q]} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 30, - label = "Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 C u0 {1,S} {4,S} -3 *1 O u0 r0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 N u0 r0 {1,S} {4,S} +3 *1 O u0 r0 {1,D} +4 *4 C u0 r0 {2,S} {5,D} +5 N ux {4,D} """, kinetics = None, ) entry( index = 31, - label = "Root_N-1R!H-inRing_N-2R!H->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 [O,S,N] u0 {1,S} {4,S} -3 *1 R!H u0 {1,D} -4 *4 R u0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 R!H u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 32, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N", group = """ 1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} -4 *4 R u0 {2,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} +5 N u0 {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 33, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 C u0 r0 {1,D} -4 *4 C u0 r0 {2,S} +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +5 N u0 r0 {4,[S,D,T,B,Q]} +6 R!H ux {4,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 34, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N", group = """ 1 *2 C u0 r0 {2,S} {3,D} 2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} -4 *4 H u0 {2,S} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 O u0 {4,D} """, kinetics = None, ) entry( index = 35, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R", + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R", group = """ -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} +1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} 2 *3 O u0 {1,S} {4,S} -3 *1 C u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} +3 *1 N u0 {1,D} +4 *4 C u0 {2,S} {5,D} +5 O u0 r0 {4,D} +6 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 36, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 [O,S,N] u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 37, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 38, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 N u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 39, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 [C,H] u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 40, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 C u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 41, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 O ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 42, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R", + label = "Root_N-1R!H-inRing_2R!H->C", group = """ 1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r0 {2,S} {5,D} {6,[S,D,T,B,Q]} -5 O ux r0 {4,D} -6 R!H ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 43, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 O ux {4,[S,D,T,B,Q]} -6 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 44, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 45, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 46, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,D} -""", - kinetics = None, -) - -entry( - index = 47, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 C ux r1 {4,D} +2 *3 C u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) entry( - index = 48, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 N ux r1 {4,D} -""", - kinetics = None, -) - -entry( - index = 49, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 50, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,[S,D,T,B,Q]} -5 C u0 {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 51, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 C u0 r1 {2,S} {5,[S,D,T,B,Q]} -5 C u0 r1 {4,[S,D,T,B,Q]} -6 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 52, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r1 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 r1 {2,S} {5,D} -5 N ux r1 {4,D} -""", - kinetics = None, -) - -entry( - index = 53, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 r0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 [P,Si,F,I,Br,Cl,C,S,N] ux {4,D} -""", - kinetics = None, -) - -entry( - index = 54, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 55, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 [O,S,N] u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 56, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} {5,S} -3 *1 [O,S,N] u0 r0 {1,D} -4 *4 H u0 {2,S} -5 C u0 r0 {2,S} -6 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 57, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 [O,S,N] u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 58, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 59, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 60, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 61, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,D} -6 N u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 62, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} {6,D} -6 [P,Si,F,I,Br,Cl,O,C,S] u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 63, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} {5,[S,D,T,B,Q]} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {2,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 64, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 65, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 66, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,S} -6 R!H ux {5,S} -""", - kinetics = None, -) - -entry( - index = 67, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} -6 R!H u0 {5,S} -7 R!H u0 {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 68, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} -6 R!H u0 {5,S} -7 R!H u0 {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 69, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 [O,N] ux {1,[S,D,T,B,Q]} {6,S} {7,[S,D,T,B,Q]} -6 R!H u0 {5,S} -7 R!H u0 {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 70, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,S} -6 C ux {5,S} {7,[S,D,T,B,Q]} -7 N ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 71, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 O ux r0 {1,[S,D,T,B,Q]} {6,S} -6 C ux r0 {5,S} {7,[S,D,T,B,Q]} -7 N ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 72, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 N ux r0 {1,[S,D,T,B,Q]} {6,S} -6 C ux r0 {5,S} {7,[S,D,T,B,Q]} -7 N ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 73, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 N u0 r0 {1,S} {4,S} -3 *1 O u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 R!H u0 {1,S} {6,S} -6 C u0 {5,S} {7,D} -7 [P,Si,F,I,Br,Cl,O,C,S] u0 r0 {6,D} -""", - kinetics = None, -) - -entry( - index = 74, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 N u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} {6,[B,D,T,Q]} -6 R!H u0 {5,[B,D,T,Q]} -""", - kinetics = None, -) - -entry( - index = 75, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 N u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 76, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 [O,S] u0 {1,S} {4,S} -3 *1 [O,S,N] u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 77, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 S u0 {1,D} -4 *4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 78, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 {1,S} {4,S} -3 *1 S u0 {1,D} -4 *4 H u0 {2,S} -5 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 79, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 S u0 {1,D} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 80, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S", + index = 37, + label = "Root_N-1R!H-inRing_N-2R!H->C", group = """ 1 *2 C u0 r0 {2,S} {3,D} -2 *3 [O,S] u0 {1,S} {4,S} -3 *1 [O,N] u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 81, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 R u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 82, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 R u0 {2,S} -5 R!H ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 83, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {6,[S,D,T,B,Q]} -4 *4 R u0 {2,S} -5 R!H u0 {1,S} -6 R!H ux {3,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 84, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 R u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 85, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 C u0 r0 {2,S} -5 N u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 86, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 87, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 88, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} -6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -7 N u0 {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 89, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 N u0 {1,S} {6,S} -6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [P,Si,F,I,Br,Cl,O,C,S] ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 90, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 N u0 r1 {1,S} {6,S} -6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [P,Si,F,I,Br,Cl,O,C,S] ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 91, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 H u0 r0 {2,S} -5 N u0 r0 {1,S} {6,S} -6 C u0 {5,S} {7,[S,D,T,B,Q]} -7 [P,Si,F,I,Br,Cl,O,C,S] ux {6,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 92, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 [O,C] ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 93, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 [O,C] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 94, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 O ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 95, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,[S,D,T,B,Q]} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 H u0 {2,S} -5 C ux {1,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 96, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 97, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} {5,[S,D,T,B,Q]} -4 *4 H u0 {2,S} -5 C ux {3,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} -7 R!H ux {5,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 98, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,D} -6 N u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 99, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} {5,S} -4 *4 H u0 r0 {2,S} -5 C u0 r0 {3,S} {6,D} -6 [P,Si,F,I,Br,Cl,O,C,S] u0 r0 {5,D} -""", - kinetics = None, -) - -entry( - index = 100, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,D} -5 O ux {4,D} -""", - kinetics = None, -) - -entry( - index = 101, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 {1,S} {4,S} -3 *1 N u0 {1,D} -4 *4 C u0 {2,S} {5,D} {6,[S,D,T,B,Q]} -5 O ux {4,D} -6 R!H ux {4,[S,D,T,B,Q]} -""", - kinetics = None, -) - -entry( - index = 102, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 O u0 r0 {1,S} {4,S} -3 *1 N u0 r0 {1,D} -4 *4 C u0 r0 {2,S} {5,D} -5 [P,Si,F,I,Br,Cl,C,S,N] u0 r0 {4,D} -""", - kinetics = None, -) - -entry( - index = 103, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} -2 *3 S u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -""", - kinetics = None, -) - -entry( - index = 104, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 S u0 {1,S} {4,S} -3 *1 O u0 {1,D} -4 *4 H u0 {2,S} -5 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 105, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R", - group = -""" -1 *2 C u0 r0 {2,S} {3,D} {5,S} -2 *3 S u0 {1,S} {4,S} -3 *1 O u0 r0 {1,D} -4 *4 H u0 {2,S} -5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} -6 R!H ux {5,[S,D,T,B,Q]} +2 *3 [N,O] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 C u0 {2,S} """, kinetics = None, ) @@ -1555,111 +568,43 @@ tree( """ L1: Root + L2: Root_Ext-2R!H-R + L3: Root_Ext-2R!H-R_5R!H->C + L4: Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R + L4: Root_Ext-2R!H-R_5R!H->C_4R!H->C + L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N + L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N + L4: Root_Ext-2R!H-R_5R!H->C_N-4R!H->C + L3: Root_Ext-2R!H-R_N-5R!H->C + L4: Root_Ext-2R!H-R_N-5R!H->C_3R!H->N + L4: Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N L2: Root_1R!H-inRing - L3: Root_1R!H-inRing_4R->N - L3: Root_1R!H-inRing_N-4R->N - L4: Root_1R!H-inRing_N-4R->N_2R!H->O - L5: Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing - L6: Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C - L7: Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R - L6: Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C - L5: Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing - L4: Root_1R!H-inRing_N-4R->N_N-2R!H->O - L5: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R - L6: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN - L7: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C - L8: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R - L7: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C - L8: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C - L8: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C - L9: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R - L9: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R - L6: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN - L5: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C - L6: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R - L7: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O - L7: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O - L5: Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C + L3: Root_1R!H-inRing_2R!H->N + L4: Root_1R!H-inRing_2R!H->N_3R!H->N + L5: Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C + L6: Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R + L5: Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C + L4: Root_1R!H-inRing_2R!H->N_N-3R!H->N + L3: Root_1R!H-inRing_N-2R!H->N + L4: Root_1R!H-inRing_N-2R!H->N_4R!H->C + L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R + L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C + L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C + L4: Root_1R!H-inRing_N-2R!H->N_N-4R!H->C L2: Root_N-1R!H-inRing + L3: Root_N-1R!H-inRing_Ext-4R!H-R + L4: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N + L5: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O + L6: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R + L6: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R + L5: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O + L4: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N + L5: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N + L6: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R + L5: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N + L6: Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R L3: Root_N-1R!H-inRing_2R!H->C - L4: Root_N-1R!H-inRing_2R!H->C_4R->C - L4: Root_N-1R!H-inRing_2R!H->C_N-4R->C - L5: Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R L3: Root_N-1R!H-inRing_N-2R!H->C - L4: Root_N-1R!H-inRing_N-2R!H->C_3R!H->C - L5: Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C - L5: Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C - L6: Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R - L4: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C - L5: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N - L6: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N - L6: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R - L5: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N - L6: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R - L6: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C - L11: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N - L12: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N - L13: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing - L13: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O - L10: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O - L7: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O - L8: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R - L9: Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R """ ) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py index bd93510975..f5b656ba26 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/rules.py @@ -9,1589 +9,569 @@ entry( index = 1, label = "Root", - kinetics = ArrheniusBM(A=(5.36025e-75,'s^-1'), n=26.0114, w0=(735278,'J/mol'), E0=(-18847.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0014814239980872, var=102.87700592211432, Tref=1000.0, N=72, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 72 training reactions at node Root - Total Standard Deviation in ln(k): 22.849972614810042"""), + kinetics = ArrheniusBM(A=(3.11403e+20,'s^-1'), n=-1.91643, w0=(671167,'J/mol'), E0=(227910,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.2489853322397734, var=103.35155747037187, Tref=1000.0, N=24, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 24 training reactions at node Root + Total Standard Deviation in ln(k): 21.006122624958927"""), rank = 11, - shortDesc = """BM rule fitted to 72 training reactions at node Root -Total Standard Deviation in ln(k): 22.849972614810042""", + shortDesc = """BM rule fitted to 24 training reactions at node Root +Total Standard Deviation in ln(k): 21.006122624958927""", longDesc = """ -BM rule fitted to 72 training reactions at node Root -Total Standard Deviation in ln(k): 22.849972614810042 +BM rule fitted to 24 training reactions at node Root +Total Standard Deviation in ln(k): 21.006122624958927 """, ) entry( index = 2, - label = "Root_1R!H-inRing", - kinetics = ArrheniusBM(A=(1.37447e+24,'s^-1'), n=-2.86863, w0=(682344,'J/mol'), E0=(346122,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24783434109764116, var=169.16650822293855, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 16 training reactions at node Root_1R!H-inRing - Total Standard Deviation in ln(k): 26.697090843880112"""), + label = "Root_Ext-2R!H-R", + kinetics = ArrheniusBM(A=(1.26563e-22,'s^-1'), n=10.0023, w0=(636417,'J/mol'), E0=(45254.6,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.4448894413899516, var=25.919851613271362, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-2R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R + Total Standard Deviation in ln(k): 13.836790993424374"""), rank = 11, - shortDesc = """BM rule fitted to 16 training reactions at node Root_1R!H-inRing -Total Standard Deviation in ln(k): 26.697090843880112""", + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R +Total Standard Deviation in ln(k): 13.836790993424374""", longDesc = """ -BM rule fitted to 16 training reactions at node Root_1R!H-inRing -Total Standard Deviation in ln(k): 26.697090843880112 +BM rule fitted to 6 training reactions at node Root_Ext-2R!H-R +Total Standard Deviation in ln(k): 13.836790993424374 """, ) entry( index = 3, - label = "Root_N-1R!H-inRing", - kinetics = ArrheniusBM(A=(3.50759e-62,'s^-1'), n=22.1275, w0=(750402,'J/mol'), E0=(-20429.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8800459367924431, var=31.676078103554833, Tref=1000.0, N=56, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 56 training reactions at node Root_N-1R!H-inRing - Total Standard Deviation in ln(k): 13.494121433083981"""), + label = "Root_1R!H-inRing", + kinetics = ArrheniusBM(A=(1.047e+66,'s^-1'), n=-14.5812, w0=(654062,'J/mol'), E0=(401059,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5126184551256572, var=267.3876986170645, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H-inRing',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H-inRing + Total Standard Deviation in ln(k): 36.58196427792415"""), rank = 11, - shortDesc = """BM rule fitted to 56 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 13.494121433083981""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 36.58196427792415""", longDesc = """ -BM rule fitted to 56 training reactions at node Root_N-1R!H-inRing -Total Standard Deviation in ln(k): 13.494121433083981 +BM rule fitted to 8 training reactions at node Root_1R!H-inRing +Total Standard Deviation in ln(k): 36.58196427792415 """, ) entry( index = 4, - label = "Root_1R!H-inRing_4R->N", - kinetics = ArrheniusBM(A=(4.0435e+11,'s^-1'), n=1.01704, w0=(559500,'J/mol'), E0=(135903,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_4R->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->N - Total Standard Deviation in ln(k): 11.540182761524994"""), + label = "Root_N-1R!H-inRing", + kinetics = ArrheniusBM(A=(1.42921e+12,'s^-1'), n=0.272588, w0=(705700,'J/mol'), E0=(162073,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0169552558958688, var=18.84203515518181, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H-inRing',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing + Total Standard Deviation in ln(k): 8.744637519563351"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->N -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 8.744637519563351""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_4R->N -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing +Total Standard Deviation in ln(k): 8.744637519563351 """, ) entry( index = 5, - label = "Root_1R!H-inRing_N-4R->N", - kinetics = ArrheniusBM(A=(1.68103e+23,'s^-1'), n=-2.61902, w0=(690533,'J/mol'), E0=(358178,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.24185951672063075, var=131.1729658832691, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H-inRing_N-4R->N - Total Standard Deviation in ln(k): 23.56807183139528"""), + label = "Root_Ext-2R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.95709e-15,'s^-1'), n=7.94274, w0=(624125,'J/mol'), E0=(36543.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.8896120741680805, var=1.6673814255816741, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C + Total Standard Deviation in ln(k): 4.823862973780159"""), rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H-inRing_N-4R->N -Total Standard Deviation in ln(k): 23.56807183139528""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C +Total Standard Deviation in ln(k): 4.823862973780159""", longDesc = """ -BM rule fitted to 15 training reactions at node Root_1R!H-inRing_N-4R->N -Total Standard Deviation in ln(k): 23.56807183139528 +BM rule fitted to 4 training reactions at node Root_Ext-2R!H-R_5R!H->C +Total Standard Deviation in ln(k): 4.823862973780159 """, ) entry( index = 6, - label = "Root_N-1R!H-inRing_2R!H->C", - kinetics = ArrheniusBM(A=(0.00280882,'s^-1'), n=4.73143, w0=(762750,'J/mol'), E0=(254186,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0682640946252418, var=221.53427713373026, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_2R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_2R!H->C - Total Standard Deviation in ln(k): 30.01005001707717"""), + label = "Root_Ext-2R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(5.29289e-37,'s^-1'), n=14.1215, w0=(661000,'J/mol'), E0=(16586.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=8.725930562005685, var=31.20912802912534, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 33.12392731476194"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_2R!H->C -Total Standard Deviation in ln(k): 30.01005001707717""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 33.12392731476194""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_2R!H->C -Total Standard Deviation in ln(k): 30.01005001707717 +BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 33.12392731476194 """, ) entry( index = 7, - label = "Root_N-1R!H-inRing_N-2R!H->C", - kinetics = ArrheniusBM(A=(2.69879e-62,'s^-1'), n=22.1571, w0=(749452,'J/mol'), E0=(-20749.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9531070000081657, var=31.327014816049115, Tref=1000.0, N=52, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C',), comment="""BM rule fitted to 52 training reactions at node Root_N-1R!H-inRing_N-2R!H->C - Total Standard Deviation in ln(k): 13.615351929384866"""), + label = "Root_1R!H-inRing_2R!H->N", + kinetics = ArrheniusBM(A=(4.83039e+87,'s^-1'), n=-20.7641, w0=(638000,'J/mol'), E0=(482767,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=4.129184246830301, var=422.90828088074545, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N + Total Standard Deviation in ln(k): 51.60167822215132"""), rank = 11, - shortDesc = """BM rule fitted to 52 training reactions at node Root_N-1R!H-inRing_N-2R!H->C -Total Standard Deviation in ln(k): 13.615351929384866""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N +Total Standard Deviation in ln(k): 51.60167822215132""", longDesc = """ -BM rule fitted to 52 training reactions at node Root_N-1R!H-inRing_N-2R!H->C -Total Standard Deviation in ln(k): 13.615351929384866 +BM rule fitted to 4 training reactions at node Root_1R!H-inRing_2R!H->N +Total Standard Deviation in ln(k): 51.60167822215132 """, ) entry( index = 8, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O", - kinetics = ArrheniusBM(A=(3.40031e+71,'s^-1'), n=-16.7831, w0=(726125,'J/mol'), E0=(408378,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.8901812474716291, var=376.0091735555458, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O - Total Standard Deviation in ln(k): 41.1103659239092"""), + label = "Root_1R!H-inRing_N-2R!H->N", + kinetics = ArrheniusBM(A=(3.57104e+57,'s^-1'), n=-12.1805, w0=(670125,'J/mol'), E0=(355647,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.427142357120706, var=535.1560083290228, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N + Total Standard Deviation in ln(k): 49.96220180328063"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O -Total Standard Deviation in ln(k): 41.1103659239092""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N +Total Standard Deviation in ln(k): 49.96220180328063""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O -Total Standard Deviation in ln(k): 41.1103659239092 +BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-2R!H->N +Total Standard Deviation in ln(k): 49.96220180328063 """, ) entry( index = 9, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O", - kinetics = ArrheniusBM(A=(863.216,'s^-1'), n=3.33558, w0=(677591,'J/mol'), E0=(334456,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.08380078001030873, var=94.54296239857095, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O',), comment="""BM rule fitted to 11 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O - Total Standard Deviation in ln(k): 19.703236486659"""), + label = "Root_N-1R!H-inRing_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.17409e+12,'s^-1'), n=0.297212, w0=(707000,'J/mol'), E0=(161155,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.025396941674194665, var=16.021570096630306, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R + Total Standard Deviation in ln(k): 8.088155191452177"""), rank = 11, - shortDesc = """BM rule fitted to 11 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O -Total Standard Deviation in ln(k): 19.703236486659""", + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 8.088155191452177""", longDesc = """ -BM rule fitted to 11 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O -Total Standard Deviation in ln(k): 19.703236486659 +BM rule fitted to 8 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R +Total Standard Deviation in ln(k): 8.088155191452177 """, ) entry( index = 10, - label = "Root_N-1R!H-inRing_2R!H->C_4R->C", - kinetics = ArrheniusBM(A=(0.00257114,'s^-1'), n=4.34785, w0=(700500,'J/mol'), E0=(369438,'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_N-1R!H-inRing_2R!H->C_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_4R->C + label = "Root_N-1R!H-inRing_2R!H->C", + kinetics = ArrheniusBM(A=(0.0196531,'s^-1'), n=4.11861, w0=(700500,'J/mol'), E0=(370385,'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_N-1R!H-inRing_2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_4R->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_4R->C +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( index = 11, - label = "Root_N-1R!H-inRing_2R!H->C_N-4R->C", - kinetics = ArrheniusBM(A=(256.099,'s^-1'), n=3.36485, w0=(783500,'J/mol'), E0=(223926,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.005508982678508988, var=4.333596933699633, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_2R!H->C_N-4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C - Total Standard Deviation in ln(k): 4.187157440959891"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C -Total Standard Deviation in ln(k): 4.187157440959891""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C -Total Standard Deviation in ln(k): 4.187157440959891 -""", -) - -entry( - index = 12, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C", - kinetics = ArrheniusBM(A=(0.0954007,'s^-1'), n=3.97882, w0=(762750,'J/mol'), E0=(250868,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05104117971660031, var=160.05464641490252, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_3R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C - Total Standard Deviation in ln(k): 25.490690006267023"""), - rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C -Total Standard Deviation in ln(k): 25.490690006267023""", - longDesc = -""" -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C -Total Standard Deviation in ln(k): 25.490690006267023 -""", -) - -entry( - index = 13, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C", - kinetics = ArrheniusBM(A=(1.19221e-62,'s^-1'), n=22.2718, w0=(748344,'J/mol'), E0=(-21081.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9949489040724094, var=31.03257203316843, Tref=1000.0, N=48, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C',), comment="""BM rule fitted to 48 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C - Total Standard Deviation in ln(k): 13.66762655979622"""), - rank = 11, - shortDesc = """BM rule fitted to 48 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C -Total Standard Deviation in ln(k): 13.66762655979622""", - longDesc = -""" -BM rule fitted to 48 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C -Total Standard Deviation in ln(k): 13.66762655979622 -""", -) - -entry( - index = 14, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing", - kinetics = ArrheniusBM(A=(2.70002e+39,'s^-1'), n=-7.1515, w0=(732500,'J/mol'), E0=(288782,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.24763149641243207, var=87.79679561687634, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing - Total Standard Deviation in ln(k): 19.40654619814221"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing -Total Standard Deviation in ln(k): 19.40654619814221""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing -Total Standard Deviation in ln(k): 19.40654619814221 -""", -) - -entry( - index = 15, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing", - kinetics = ArrheniusBM(A=(2.1761e+10,'s^-1'), n=0.996245, w0=(707000,'J/mol'), E0=(405481,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing + label = "Root_N-1R!H-inRing_N-2R!H->C", + kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(383041,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_N-3R!H-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 16, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R", - kinetics = ArrheniusBM(A=(6.42898e-133,'s^-1'), n=43.0224, w0=(700214,'J/mol'), E0=(42887.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.3589376793601295, var=69.21003957276957, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R - Total Standard Deviation in ln(k): 22.604885725751753"""), - rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R -Total Standard Deviation in ln(k): 22.604885725751753""", - longDesc = -""" -BM rule fitted to 7 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R -Total Standard Deviation in ln(k): 22.604885725751753 -""", -) - -entry( - index = 17, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C", - kinetics = ArrheniusBM(A=(3.18179e+39,'s^-1'), n=-7.17225, w0=(645667,'J/mol'), E0=(415609,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.42262730356938655, var=78.72060767182978, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C - Total Standard Deviation in ln(k): 18.84881634829919"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C -Total Standard Deviation in ln(k): 18.84881634829919""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C -Total Standard Deviation in ln(k): 18.84881634829919 -""", -) - -entry( - index = 18, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(6.1544e+10,'s^-1'), n=1.34775, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C + index = 12, + label = "Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(7.98007e+11,'s^-1'), n=0.338845, w0=(615000,'J/mol'), E0=(61500,'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-2R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 19, - label = "Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(28.6641,'s^-1'), n=3.55793, w0=(783500,'J/mol'), E0=(211066,'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_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + index = 13, + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C", + kinetics = ArrheniusBM(A=(1.5457e-15,'s^-1'), n=7.99283, w0=(661000,'J/mol'), E0=(66100,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.92545895214582, var=0.05532539280288581, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-2R!H-R_5R!H->C_4R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C + Total Standard Deviation in ln(k): 20.384754211192494"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C +Total Standard Deviation in ln(k): 20.384754211192494""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_2R!H->C_N-4R->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C +Total Standard Deviation in ln(k): 20.384754211192494 """, ) entry( - index = 20, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C", - kinetics = ArrheniusBM(A=(7040,'s^-1'), n=2.66, w0=(700500,'J/mol'), E0=(384026,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C + index = 14, + label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->C", + kinetics = ArrheniusBM(A=(7.5809e+11,'s^-1'), n=0.263048, w0=(559500,'J/mol'), E0=(131897,'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-2R!H-R_5R!H->C_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_4R->C +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 21, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C", - kinetics = ArrheniusBM(A=(635.413,'s^-1'), n=2.83859, w0=(783500,'J/mol'), E0=(219488,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0012207818220425905, var=12.527101437509526, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C - Total Standard Deviation in ln(k): 7.098555561663242"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C -Total Standard Deviation in ln(k): 7.098555561663242""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C -Total Standard Deviation in ln(k): 7.098555561663242 -""", -) - -entry( - index = 22, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N", - kinetics = ArrheniusBM(A=(3.76721e-56,'s^-1'), n=20.4354, w0=(727519,'J/mol'), E0=(-33116.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.8731427039737816, var=23.68673873026742, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N',), comment="""BM rule fitted to 26 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N - Total Standard Deviation in ln(k): 19.488364241519903"""), - rank = 11, - shortDesc = """BM rule fitted to 26 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N -Total Standard Deviation in ln(k): 19.488364241519903""", - longDesc = -""" -BM rule fitted to 26 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N -Total Standard Deviation in ln(k): 19.488364241519903 -""", -) - -entry( - index = 23, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N", - kinetics = ArrheniusBM(A=(1.90425e-05,'s^-1'), n=5.18692, w0=(772955,'J/mol'), E0=(109729,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.013830948589540256, var=7.224049258643255, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N',), comment="""BM rule fitted to 22 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N - Total Standard Deviation in ln(k): 5.422996178518286"""), - rank = 11, - shortDesc = """BM rule fitted to 22 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N -Total Standard Deviation in ln(k): 5.422996178518286""", - longDesc = -""" -BM rule fitted to 22 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N -Total Standard Deviation in ln(k): 5.422996178518286 -""", -) - -entry( - index = 24, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(2.32322e+24,'s^-1'), n=-2.81453, w0=(745250,'J/mol'), E0=(282167,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.4915944114598476, var=57.075019008093854, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C - Total Standard Deviation in ln(k): 21.40566214731623"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C -Total Standard Deviation in ln(k): 21.40566214731623""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C -Total Standard Deviation in ln(k): 21.40566214731623 -""", -) - -entry( - index = 25, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(1.23584e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(183610,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C + index = 15, + label = "Root_Ext-2R!H-R_N-5R!H->C_3R!H->N", + kinetics = ArrheniusBM(A=(3.90941e+10,'s^-1'), n=0.721594, w0=(615000,'J/mol'), E0=(61500,'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-2R!H-R_N-5R!H->C_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_N-5R!H->C +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 26, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN", - kinetics = ArrheniusBM(A=(3.35262e-129,'s^-1'), n=41.9454, w0=(700917,'J/mol'), E0=(51012.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.36255197685948554, var=131.25054790841853, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN - Total Standard Deviation in ln(k): 23.8781081550003"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN -Total Standard Deviation in ln(k): 23.8781081550003""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN -Total Standard Deviation in ln(k): 23.8781081550003 -""", -) - -entry( - index = 27, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN", - kinetics = ArrheniusBM(A=(8.16507e-20,'s^-1'), n=9.4016, w0=(696000,'J/mol'), E0=(345895,'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_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN + index = 16, + label = "Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N", + kinetics = ArrheniusBM(A=(9.08391e+10,'s^-1'), n=0.559605, w0=(707000,'J/mol'), E0=(197781,'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-2R!H-R_N-5R!H->C_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_N-Sp-5R!H-2CN +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 28, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.15835e+39,'s^-1'), n=-7.08112, w0=(661000,'J/mol'), E0=(428856,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10039660117628249, var=202.96872295848286, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 28.81313043246121"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 28.81313043246121""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 28.81313043246121 -""", -) - -entry( - index = 29, - label = "Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(221387,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + index = 17, + label = "Root_1R!H-inRing_2R!H->N_3R!H->N", + kinetics = ArrheniusBM(A=(2.5627e-25,'s^-1'), n=11.532, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-1.0471320207033354, var=37.83890763345716, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N + Total Standard Deviation in ln(k): 14.96277963690898"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N +Total Standard Deviation in ln(k): 14.96277963690898""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_3R!H->C_N-4R->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N +Total Standard Deviation in ln(k): 14.96277963690898 """, ) entry( - index = 30, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N", - kinetics = ArrheniusBM(A=(3.81632e+14,'s^-1'), n=-0.222789, w0=(559500,'J/mol'), E0=(147442,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N + index = 18, + label = "Root_1R!H-inRing_2R!H->N_N-3R!H->N", + kinetics = ArrheniusBM(A=(1.5373e+10,'s^-1'), n=1.12018, w0=(707000,'J/mol'), E0=(429584,'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_1R!H-inRing_2R!H->N_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_4R->N +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 31, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N", - kinetics = ArrheniusBM(A=(1.64685e-57,'s^-1'), n=20.836, w0=(734240,'J/mol'), E0=(-47104.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.7709993395862518, var=15.19742260456597, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N',), comment="""BM rule fitted to 25 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N - Total Standard Deviation in ln(k): 17.29010623737784"""), - rank = 11, - shortDesc = """BM rule fitted to 25 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N -Total Standard Deviation in ln(k): 17.29010623737784""", - longDesc = -""" -BM rule fitted to 25 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N -Total Standard Deviation in ln(k): 17.29010623737784 -""", -) - -entry( - index = 32, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S", - kinetics = ArrheniusBM(A=(2628.85,'s^-1'), n=2.78353, w0=(782000,'J/mol'), E0=(89057.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004857179637508415, var=0.25064116944332687, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S - Total Standard Deviation in ln(k): 1.0158560594211685"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S -Total Standard Deviation in ln(k): 1.0158560594211685""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S -Total Standard Deviation in ln(k): 1.0158560594211685 -""", -) - -entry( - index = 33, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S", - kinetics = ArrheniusBM(A=(0.000221028,'s^-1'), n=4.87215, w0=(771526,'J/mol'), E0=(113206,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0013507450818510233, var=6.7138360241038875, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S - Total Standard Deviation in ln(k): 5.19787713242361"""), + index = 19, + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C", + kinetics = ArrheniusBM(A=(4.83275e+67,'s^-1'), n=-15.104, w0=(707000,'J/mol'), E0=(416393,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=1.5423715033712326, var=749.7290753599457, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C + Total Standard Deviation in ln(k): 58.76731938407889"""), rank = 11, - shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S -Total Standard Deviation in ln(k): 5.19787713242361""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C +Total Standard Deviation in ln(k): 58.76731938407889""", longDesc = """ -BM rule fitted to 19 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S -Total Standard Deviation in ln(k): 5.19787713242361 +BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C +Total Standard Deviation in ln(k): 58.76731938407889 """, ) entry( - index = 34, - label = "Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(6.5268e+11,'s^-1'), n=0.396329, w0=(783500,'J/mol'), E0=(259654,'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_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R + index = 20, + label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->C", + kinetics = ArrheniusBM(A=(4.0435e+11,'s^-1'), n=1.01704, w0=(559500,'J/mol'), E0=(124536,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_N-4R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_2R!H->O_3R!H-inRing_Ext-3R!H-R_5R!H->C_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_N-4R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 35, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C", - kinetics = ArrheniusBM(A=(7.49767e+07,'s^-1'), n=1.48437, w0=(667000,'J/mol'), E0=(433271,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.470728631562516e-15, var=0.07135570365739116, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C - Total Standard Deviation in ln(k): 0.5355146250198273"""), + index = 21, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N", + kinetics = ArrheniusBM(A=(4.6152e+12,'s^-1'), n=0.237708, w0=(707000,'J/mol'), E0=(162124,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.026486858660185405, var=26.778014476754585, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N + Total Standard Deviation in ln(k): 10.44054826608419"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C -Total Standard Deviation in ln(k): 0.5355146250198273""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N +Total Standard Deviation in ln(k): 10.44054826608419""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C -Total Standard Deviation in ln(k): 0.5355146250198273 +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N +Total Standard Deviation in ln(k): 10.44054826608419 """, ) entry( - index = 36, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C", - kinetics = ArrheniusBM(A=(3.70867e-134,'s^-1'), n=43.4476, w0=(717875,'J/mol'), E0=(-5808.39,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.620428518091382, var=89.65743457902248, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C - Total Standard Deviation in ln(k): 25.56634853630231"""), + index = 22, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N", + kinetics = ArrheniusBM(A=(2.94384e+11,'s^-1'), n=0.35852, w0=(707000,'J/mol'), E0=(160169,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.016746619657169413, var=20.83377532884782, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N + Total Standard Deviation in ln(k): 9.19249586318171"""), rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C -Total Standard Deviation in ln(k): 25.56634853630231""", + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N +Total Standard Deviation in ln(k): 9.19249586318171""", longDesc = """ -BM rule fitted to 4 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C -Total Standard Deviation in ln(k): 25.56634853630231 +BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N +Total Standard Deviation in ln(k): 9.19249586318171 """, ) entry( - index = 37, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O", - kinetics = ArrheniusBM(A=(1.37586e+09,'s^-1'), n=1.6158, w0=(707000,'J/mol'), E0=(400010,'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_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O + index = 23, + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N", + kinetics = ArrheniusBM(A=(1.00046e+12,'s^-1'), n=0.355217, w0=(615000,'J/mol'), E0=(61500,'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-2R!H-R_5R!H->C_4R!H->C_3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_3R!H->O +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 38, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O", - kinetics = ArrheniusBM(A=(1.04679e+11,'s^-1'), n=1.26667, w0=(615000,'J/mol'), E0=(331277,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O + index = 24, + label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N", + kinetics = ArrheniusBM(A=(7.58556e+11,'s^-1'), n=0.301396, w0=(707000,'J/mol'), E0=(70700,'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-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-4CH-R_5R!H->C_Ext-1R!H-R_N-3R!H->O +BM rule fitted to 1 training reactions at node Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 39, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C", - kinetics = ArrheniusBM(A=(8.63142e-63,'s^-1'), n=22.5022, w0=(679400,'J/mol'), E0=(-40826.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2635762441282121, var=50.24514974463436, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C - Total Standard Deviation in ln(k): 14.87257854479527"""), - rank = 11, - shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C -Total Standard Deviation in ln(k): 14.87257854479527""", - longDesc = -""" -BM rule fitted to 10 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C -Total Standard Deviation in ln(k): 14.87257854479527 -""", -) - -entry( - index = 40, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C", - kinetics = ArrheniusBM(A=(4.13471e-05,'s^-1'), n=5.26861, w0=(770800,'J/mol'), E0=(119544,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.12046792272150078, var=8.981422953803811, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C',), comment="""BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C - Total Standard Deviation in ln(k): 6.310678239436273"""), - rank = 11, - shortDesc = """BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C -Total Standard Deviation in ln(k): 6.310678239436273""", - longDesc = -""" -BM rule fitted to 15 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C -Total Standard Deviation in ln(k): 6.310678239436273 -""", -) - -entry( - index = 41, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(4909.53,'s^-1'), n=2.71698, w0=(782000,'J/mol'), E0=(88826.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.1408662726283667e-06, var=3.5438674360202764e-06, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.003776812860711284"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.003776812860711284""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.003776812860711284 -""", -) - -entry( - index = 42, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O", - kinetics = ArrheniusBM(A=(0.00132983,'s^-1'), n=4.6492, w0=(769562,'J/mol'), E0=(116133,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.011878464585718973, var=6.628325949021129, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O',), comment="""BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O - Total Standard Deviation in ln(k): 5.1911431859520585"""), - rank = 11, - shortDesc = """BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O -Total Standard Deviation in ln(k): 5.1911431859520585""", - longDesc = -""" -BM rule fitted to 16 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O -Total Standard Deviation in ln(k): 5.1911431859520585 -""", -) - -entry( - index = 43, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O", - kinetics = ArrheniusBM(A=(1.85399,'s^-1'), n=3.49715, w0=(782000,'J/mol'), E0=(83909.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.004050044991505004, var=0.10935763999388207, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O - Total Standard Deviation in ln(k): 0.6731271817713865"""), + index = 25, + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.08157e-17,'s^-1'), n=9.35044, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=7.803854354883043, var=0.32490167187561364, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C + Total Standard Deviation in ln(k): 20.75037619267036"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O -Total Standard Deviation in ln(k): 0.6731271817713865""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C +Total Standard Deviation in ln(k): 20.75037619267036""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O -Total Standard Deviation in ln(k): 0.6731271817713865 +BM rule fitted to 2 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C +Total Standard Deviation in ln(k): 20.75037619267036 """, ) entry( - index = 44, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(3.885e+08,'s^-1'), n=1.289, w0=(667000,'J/mol'), E0=(434967,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R + index = 26, + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(6.1544e+10,'s^-1'), n=1.34775, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_3R!H->C_Ext-5R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 45, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C", - kinetics = ArrheniusBM(A=(3.62e+09,'s^-1'), n=0.863, w0=(783500,'J/mol'), E0=(255551,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C + index = 27, + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2.1761e+10,'s^-1'), n=0.996245, w0=(707000,'J/mol'), E0=(430709,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_2CN->C +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 46, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C", - kinetics = ArrheniusBM(A=(1.11641e-135,'s^-1'), n=43.925, w0=(696000,'J/mol'), E0=(-144.585,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.08213559833397, var=88.30888828234897, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C - Total Standard Deviation in ln(k): 26.583117941329068"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C -Total Standard Deviation in ln(k): 26.583117941329068""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C -Total Standard Deviation in ln(k): 26.583117941329068 -""", -) - -entry( - index = 47, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O", - kinetics = ArrheniusBM(A=(8.23714e+08,'s^-1'), n=1.51542, w0=(707000,'J/mol'), E0=(132752,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.014265471420943657, var=4.066288247412202, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O - Total Standard Deviation in ln(k): 4.078399128613921"""), - rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O -Total Standard Deviation in ln(k): 4.078399128613921""", - longDesc = -""" -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O -Total Standard Deviation in ln(k): 4.078399128613921 -""", -) - -entry( - index = 48, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O", - kinetics = ArrheniusBM(A=(2.2591e-07,'s^-1'), n=6.06556, w0=(661000,'J/mol'), E0=(221850,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8641639367273353, var=85.7131359414688, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O - Total Standard Deviation in ln(k): 20.731381982288035"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O -Total Standard Deviation in ln(k): 20.731381982288035""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O -Total Standard Deviation in ln(k): 20.731381982288035 -""", -) - -entry( - index = 49, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R", - kinetics = ArrheniusBM(A=(25.6378,'s^-1'), n=3.66551, w0=(764000,'J/mol'), E0=(129088,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.15106182521201603, var=19.940213171909487, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R - Total Standard Deviation in ln(k): 9.331589722744125"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R -Total Standard Deviation in ln(k): 9.331589722744125""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R -Total Standard Deviation in ln(k): 9.331589722744125 -""", -) - -entry( - index = 50, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.10704e-11,'s^-1'), n=7.19062, w0=(798000,'J/mol'), E0=(103605,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.026122774708554834, var=1.7134819836096122, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 2.6898340818415187"""), - rank = 11, - shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.6898340818415187""", - longDesc = -""" -BM rule fitted to 7 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 2.6898340818415187 -""", -) - -entry( - index = 51, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(5.0652e-17,'s^-1'), n=8.61669, w0=(696000,'J/mol'), E0=(114142,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R + index = 28, + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C", + kinetics = ArrheniusBM(A=(1.6259e+11,'s^-1'), n=1.19107, w0=(707000,'J/mol'), E0=(70700,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-3NOS-R_Ext-5R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 52, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(84839.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R + index = 29, + label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(1.23586e+11,'s^-1'), n=1.27308, w0=(707000,'J/mol'), E0=(191263,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_3NOS->S_Ext-1R!H-R_Ext-5R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 53, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(0.000164309,'s^-1'), n=4.97161, w0=(787889,'J/mol'), E0=(112114,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.051526042577798054, var=4.08971979394378, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R - Total Standard Deviation in ln(k): 4.183649319777569"""), - rank = 11, - shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 4.183649319777569""", - longDesc = -""" -BM rule fitted to 9 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 4.183649319777569 -""", -) - -entry( - index = 54, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R", - kinetics = ArrheniusBM(A=(4.74194e-14,'s^-1'), n=7.69802, w0=(798000,'J/mol'), E0=(92033.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012749512289493472, var=0.8377613591004845, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R - Total Standard Deviation in ln(k): 1.8669540248408663"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R -Total Standard Deviation in ln(k): 1.8669540248408663""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R -Total Standard Deviation in ln(k): 1.8669540248408663 -""", -) - -entry( - index = 55, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O", - kinetics = ArrheniusBM(A=(1.50087e+11,'s^-1'), n=0.45162, w0=(707000,'J/mol'), E0=(137659,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008012511677798886, var=3.4768369970791304, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O - Total Standard Deviation in ln(k): 3.7582167842883063"""), + index = 30, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O", + kinetics = ArrheniusBM(A=(1.4157e+13,'s^-1'), n=0.116469, w0=(707000,'J/mol'), E0=(150200,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.024797229953593753, var=12.258043364057169, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O + Total Standard Deviation in ln(k): 7.08118053561588"""), rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O -Total Standard Deviation in ln(k): 3.7582167842883063""", + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O +Total Standard Deviation in ln(k): 7.08118053561588""", longDesc = """ -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O -Total Standard Deviation in ln(k): 3.7582167842883063 +BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O +Total Standard Deviation in ln(k): 7.08118053561588 """, ) entry( - index = 56, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O", - kinetics = ArrheniusBM(A=(4.85602e+09,'s^-1'), n=0.739985, w0=(707000,'J/mol'), E0=(193742,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O + index = 31, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O", + kinetics = ArrheniusBM(A=(2.30252e+10,'s^-1'), n=0.837267, w0=(707000,'J/mol'), E0=(195266,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_N-5R!H->O +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 57, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.82438,'s^-1'), n=3.5005, w0=(782000,'J/mol'), E0=(83092.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.0095089610383627e-06, var=0.12475859351858236, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R - Total Standard Deviation in ln(k): 0.7081011849094191"""), + index = 32, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N", + kinetics = ArrheniusBM(A=(1.50036e+10,'s^-1'), n=0.759237, w0=(707000,'J/mol'), E0=(181473,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0031826932391024877, var=21.29156289472698, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N + Total Standard Deviation in ln(k): 9.258401991518488"""), rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.7081011849094191""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N +Total Standard Deviation in ln(k): 9.258401991518488""", longDesc = """ -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R -Total Standard Deviation in ln(k): 0.7081011849094191 +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N +Total Standard Deviation in ln(k): 9.258401991518488 """, ) entry( - index = 58, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R", - kinetics = ArrheniusBM(A=(3.13351e+10,'s^-1'), n=1.04551, w0=(696000,'J/mol'), E0=(308088,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), + index = 33, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N", + kinetics = ArrheniusBM(A=(8.99356e+09,'s^-1'), n=0.762386, w0=(707000,'J/mol'), E0=(131558,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0013555408842965467, var=1.8883622591608438, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N + Total Standard Deviation in ln(k): 2.758266593399976"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N +Total Standard Deviation in ln(k): 2.758266593399976""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-5R!H-R_Ext-6R!H-R_Ext-6R!H-R_Ext-6R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 +BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N +Total Standard Deviation in ln(k): 2.758266593399976 """, ) entry( - index = 59, - label = "Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(1.30649e-17,'s^-1'), n=8.88181, w0=(696000,'J/mol'), E0=(351768,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R + index = 34, + label = "Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.04679e+11,'s^-1'), n=1.26667, w0=(615000,'J/mol'), E0=(61500,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_1R!H-inRing_N-4R->N_N-2R!H->O_Ext-2CN-R_Sp-5R!H-2CN_N-3R!H->C_N-2CN->C_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_5R!H->C_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 60, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R", - kinetics = ArrheniusBM(A=(7.46723e+09,'s^-1'), n=1.26362, w0=(707000,'J/mol'), E0=(155669,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R + index = 35, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.88231e+11,'s^-1'), n=0.661449, w0=(707000,'J/mol'), E0=(168563,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-4C-R +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 61, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(7.10378e+09,'s^-1'), n=1.08011, w0=(707000,'J/mol'), E0=(118314,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R + index = 36, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(3.57015e+11,'s^-1'), n=0.576299, w0=(707000,'J/mol'), E0=(133711,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_5R!H->O_Ext-1R!H-R +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N_5R!H->O_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 62, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing", - kinetics = ArrheniusBM(A=(1.31843e+16,'s^-1'), n=-0.594645, w0=(651800,'J/mol'), E0=(283810,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06834214918355454, var=83.03772135212918, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing - Total Standard Deviation in ln(k): 18.439869496605795"""), - rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing -Total Standard Deviation in ln(k): 18.439869496605795""", - longDesc = -""" -BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing -Total Standard Deviation in ln(k): 18.439869496605795 -""", -) - -entry( - index = 63, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing", - kinetics = ArrheniusBM(A=(6.3785e+07,'s^-1'), n=1.39836, w0=(707000,'J/mol'), E0=(187989,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing + index = 37, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R", + kinetics = ArrheniusBM(A=(1.10312e+11,'s^-1'), n=0.507696, w0=(707000,'J/mol'), E0=(169853,'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_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_N-2N-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_5R!H->N_Ext-4R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) entry( - index = 64, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(3.08866e+12,'s^-1'), n=0.904623, w0=(798000,'J/mol'), E0=(128315,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 65, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(2.8372e-11,'s^-1'), n=7.16536, w0=(747000,'J/mol'), E0=(112893,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.008977972048432677, var=25.44819571736246, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 10.135685333227709"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 10.135685333227709""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 10.135685333227709 -""", -) - -entry( - index = 66, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O", - kinetics = ArrheniusBM(A=(2.61055e-12,'s^-1'), n=7.38016, w0=(798000,'J/mol'), E0=(97626.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.012281183960210522, var=4.719030378538201, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O - Total Standard Deviation in ln(k): 4.385809279805604"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O -Total Standard Deviation in ln(k): 4.385809279805604""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O -Total Standard Deviation in ln(k): 4.385809279805604 -""", -) - -entry( - index = 67, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O", - kinetics = ArrheniusBM(A=(5.99955e-18,'s^-1'), n=8.92667, w0=(696000,'J/mol'), E0=(104007,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_N-3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 68, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(1.83426e-12,'s^-1'), n=7.39498, w0=(798000,'J/mol'), E0=(101379,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01931713628791539, var=2.0216086590715365, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 2.89893371093887"""), - rank = 11, - shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 2.89893371093887""", - longDesc = -""" -BM rule fitted to 6 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 2.89893371093887 -""", -) - -entry( - index = 69, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R", - kinetics = ArrheniusBM(A=(8.00067e+12,'s^-1'), n=0.391729, w0=(798000,'J/mol'), E0=(133048,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_Ext-3NO-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 70, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N", - kinetics = ArrheniusBM(A=(6.91728e-07,'s^-1'), n=5.62342, w0=(779800,'J/mol'), E0=(106545,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006515153720890275, var=0.8806591803136841, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N - Total Standard Deviation in ln(k): 1.897682153588295"""), - rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N -Total Standard Deviation in ln(k): 1.897682153588295""", - longDesc = -""" -BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N -Total Standard Deviation in ln(k): 1.897682153588295 -""", -) - -entry( - index = 71, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N", - kinetics = ArrheniusBM(A=(8.46061e-15,'s^-1'), n=7.98481, w0=(798000,'J/mol'), E0=(96853.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.00263383782615601, var=0.4396759609029318, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N - Total Standard Deviation in ln(k): 1.335918740070374"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N -Total Standard Deviation in ln(k): 1.335918740070374""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N -Total Standard Deviation in ln(k): 1.335918740070374 -""", -) - -entry( - index = 72, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(1.20077e-11,'s^-1'), n=7.05311, w0=(798000,'J/mol'), E0=(100604,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 73, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N", - kinetics = ArrheniusBM(A=(7.35011e-13,'s^-1'), n=7.36802, w0=(798000,'J/mol'), E0=(90879,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 74, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N", - kinetics = ArrheniusBM(A=(1.29627e-12,'s^-1'), n=7.28519, w0=(798000,'J/mol'), E0=(101095,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-3NO-R_Ext-5R!H-R_N-6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 75, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R", - kinetics = ArrheniusBM(A=(1.88124e+11,'s^-1'), n=0.620515, w0=(707000,'J/mol'), E0=(161496,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-4R-R_5R!H->O_Ext-4R-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 76, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(181.401,'s^-1'), n=2.92819, w0=(782000,'J/mol'), E0=(87394.3,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_N-2OS->O_Ext-1R!H-R_Ext-5R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 77, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O", - kinetics = ArrheniusBM(A=(1.07004e+24,'s^-1'), n=-2.80801, w0=(707000,'J/mol'), E0=(245324,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.06960442888511502, var=70.04500144656065, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O - Total Standard Deviation in ln(k): 16.95309309986816"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O -Total Standard Deviation in ln(k): 16.95309309986816""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O -Total Standard Deviation in ln(k): 16.95309309986816 -""", -) - -entry( - index = 78, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O", - kinetics = ArrheniusBM(A=(5.30991e+18,'s^-1'), n=-1.44644, w0=(615000,'J/mol'), E0=(326412,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.10690871308720216, var=25.722674424570492, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O - Total Standard Deviation in ln(k): 10.436135195906743"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O -Total Standard Deviation in ln(k): 10.436135195906743""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O -Total Standard Deviation in ln(k): 10.436135195906743 -""", -) - -entry( - index = 79, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O", - kinetics = ArrheniusBM(A=(1.80649e-12,'s^-1'), n=7.52975, w0=(798000,'J/mol'), E0=(96352.2,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 80, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O", - kinetics = ArrheniusBM(A=(3.03331e-17,'s^-1'), n=8.87366, w0=(696000,'J/mol'), E0=(111857,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_Ext-5R!H-R_Ext-5R!H-R_N-3NOS->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 81, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N", - kinetics = ArrheniusBM(A=(3.31385e-15,'s^-1'), n=8.01833, w0=(798000,'J/mol'), E0=(85225.2,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 82, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N", - kinetics = ArrheniusBM(A=(9.90794e-14,'s^-1'), n=7.92259, w0=(798000,'J/mol'), E0=(95420.7,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-2N-R_3NOS->O_Ext-5R!H-R_N-6R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 83, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H", - kinetics = ArrheniusBM(A=(2.63375e-12,'s^-1'), n=7.38822, w0=(798000,'J/mol'), E0=(100901,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01164948583439061, var=1.058298597701629, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H - Total Standard Deviation in ln(k): 2.091614027963185"""), - rank = 11, - shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 2.091614027963185""", - longDesc = -""" -BM rule fitted to 5 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 2.091614027963185 -""", -) - -entry( - index = 84, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H", - kinetics = ArrheniusBM(A=(8.72733e-17,'s^-1'), n=8.43216, w0=(798000,'J/mol'), E0=(93995.3,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_N-Sp-6R!H-5R!H -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 85, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C", - kinetics = ArrheniusBM(A=(1.93892e+11,'s^-1'), n=0.308436, w0=(707000,'J/mol'), E0=(125262,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_4R->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 86, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C", - kinetics = ArrheniusBM(A=(7.72033e-12,'s^-1'), n=7.13865, w0=(798000,'J/mol'), E0=(101332,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0009406278385854534, var=0.10603351746797161, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C - Total Standard Deviation in ln(k): 0.6551610235432553"""), - rank = 11, - shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C -Total Standard Deviation in ln(k): 0.6551610235432553""", - longDesc = -""" -BM rule fitted to 4 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C -Total Standard Deviation in ln(k): 0.6551610235432553 -""", -) - -entry( - index = 87, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R", - kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(97485.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_Ext-5CO-R_Ext-5CO-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 88, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O", - kinetics = ArrheniusBM(A=(3.21561e-15,'s^-1'), n=8.08717, w0=(798000,'J/mol'), E0=(97688.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_5CO->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 89, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O", - kinetics = ArrheniusBM(A=(7.48602e-15,'s^-1'), n=8.00071, w0=(798000,'J/mol'), E0=(97935.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_N-5R!H->N_N-5CO->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 90, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(9.16767e+14,'s^-1'), n=-0.000952816, w0=(707000,'J/mol'), E0=(259509,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 91, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(3.03918e+16,'s^-1'), n=-0.601612, w0=(707000,'J/mol'), E0=(201180,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_3NOS->O_N-5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 92, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(9.05172e+10,'s^-1'), n=0.89767, w0=(615000,'J/mol'), E0=(329307,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.0565073687571566e-14, var=1.80566058771988, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C - Total Standard Deviation in ln(k): 2.6938601682420895"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 2.6938601682420895""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 2.6938601682420895 -""", -) - -entry( - index = 93, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C", - kinetics = ArrheniusBM(A=(8.78669e+12,'s^-1'), n=0.204119, w0=(615000,'J/mol'), E0=(61500,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_N-5BrCClFINPSSi->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 94, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R", - kinetics = ArrheniusBM(A=(1.69578e-13,'s^-1'), n=7.6981, w0=(798000,'J/mol'), E0=(101157,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.006581694381035067, var=2.055466972897255, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R - Total Standard Deviation in ln(k): 2.890705523459266"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R -Total Standard Deviation in ln(k): 2.890705523459266""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R -Total Standard Deviation in ln(k): 2.890705523459266 -""", -) - -entry( - index = 95, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N", - kinetics = ArrheniusBM(A=(1.65175e-13,'s^-1'), n=7.74458, w0=(798000,'J/mol'), E0=(97939.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.002146257399877121, var=0.23553441622036883, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N - Total Standard Deviation in ln(k): 0.9783283909230072"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N -Total Standard Deviation in ln(k): 0.9783283909230072""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N -Total Standard Deviation in ln(k): 0.9783283909230072 -""", -) - -entry( - index = 96, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N", - kinetics = ArrheniusBM(A=(1.797e-10,'s^-1'), n=6.92374, w0=(798000,'J/mol'), E0=(99729.3,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_N-7R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 97, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R", - kinetics = ArrheniusBM(A=(2.19963e-11,'s^-1'), n=6.98648, w0=(798000,'J/mol'), E0=(100797,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.006099207969903697, var=0.16754745053310063, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R',), comment="""BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R - Total Standard Deviation in ln(k): 0.8359140406399651"""), - rank = 11, - shortDesc = """BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R -Total Standard Deviation in ln(k): 0.8359140406399651""", - longDesc = -""" -BM rule fitted to 3 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R -Total Standard Deviation in ln(k): 0.8359140406399651 -""", -) - -entry( - index = 98, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R", - kinetics = ArrheniusBM(A=(3.54394e+12,'s^-1'), n=0.452411, w0=(615000,'J/mol'), E0=(338565,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_4CH->C_Ext-4C-R_N-5R!H->O_2N-inRing_N-3NOS->O_5BrCClFINPSSi->C_Ext-1R!H-R -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 99, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C", - kinetics = ArrheniusBM(A=(1.835e-16,'s^-1'), n=8.51386, w0=(798000,'J/mol'), E0=(95477.1,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 100, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C", - kinetics = ArrheniusBM(A=(3.77636e-11,'s^-1'), n=7.04941, w0=(798000,'J/mol'), E0=(104855,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-5R!H-R_N-5R!H->C -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 101, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O", - kinetics = ArrheniusBM(A=(2.33438e-16,'s^-1'), n=8.59067, w0=(798000,'J/mol'), E0=(93265.4,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 102, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O", - kinetics = ArrheniusBM(A=(1.28848e-11,'s^-1'), n=7.11818, w0=(798000,'J/mol'), E0=(96726.3,'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_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_2NOS->N_N-4R->N_N-4CH->C_Ext-1R!H-R_Ext-5R!H-R_Sp-6R!H-5R!H_Ext-6R!H-R_7R!H->N_N-5R!H->O -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 103, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N", - kinetics = ArrheniusBM(A=(9.61654e-11,'s^-1'), n=6.78703, w0=(798000,'J/mol'), E0=(99834.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_7R!H->N -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 104, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N", - kinetics = ArrheniusBM(A=(1.1358e-11,'s^-1'), n=7.08342, w0=(798000,'J/mol'), E0=(101820,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.774397504036697e-05, var=0.31280538790524537, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N - Total Standard Deviation in ln(k): 1.1213232657408565"""), - rank = 11, - shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N -Total Standard Deviation in ln(k): 1.1213232657408565""", - longDesc = -""" -BM rule fitted to 2 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N -Total Standard Deviation in ln(k): 1.1213232657408565 -""", -) - -entry( - index = 105, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing", - kinetics = ArrheniusBM(A=(4.38421e-12,'s^-1'), n=7.22006, w0=(798000,'J/mol'), E0=(103463,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing - Total Standard Deviation in ln(k): 11.540182761524994"""), - rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing -Total Standard Deviation in ln(k): 11.540182761524994""", - longDesc = -""" -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_5N-inRing -Total Standard Deviation in ln(k): 11.540182761524994 -""", -) - -entry( - index = 106, - label = "Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing", - kinetics = ArrheniusBM(A=(7.07407e-11,'s^-1'), n=6.82872, w0=(798000,'J/mol'), E0=(100753,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + index = 38, + label = "Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(1.85823e+11,'s^-1'), n=0.331305, w0=(707000,'J/mol'), E0=(135901,'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_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994"""), rank = 11, - shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994""", longDesc = """ -BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_N-2R!H->C_N-3R!H->C_N-2NOS->N_N-3NOS->S_2OS->O_Ext-1R!H-R_5R!H->N_N-4R->C_Ext-5N-R_Ext-6R!H-R_N-7R!H->N_N-5N-inRing +BM rule fitted to 1 training reactions at node Root_N-1R!H-inRing_Ext-4R!H-R_N-2R!H->N_N-5R!H->N_Ext-1R!H-R Total Standard Deviation in ln(k): 11.540182761524994 """, ) diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt index 010101eec2..7036b8f476 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/dictionary.txt @@ -1,111 +1,3 @@ -C2H4O -1 *3 O u0 p2 c0 {2,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *4 H u0 p0 c0 {1,S} - -C2H4O-2 -1 *3 O u0 p2 c0 {3,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *4 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -C4H8O -1 *3 O u0 p2 c0 {4,S} {13,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -5 *1 C u0 p0 c0 {4,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 *4 H u0 p0 c0 {1,S} - -C4H8O-2 -1 *3 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *4 H u0 p0 c0 {4,S} - -CH2OS -1 *1 S u0 p2 c0 {3,D} -2 *3 O u0 p2 c0 {3,S} {5,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} -4 H u0 p0 c0 {3,S} -5 *4 H u0 p0 c0 {2,S} - -CH2OS-2 -1 *1 S u0 p2 c0 {3,S} {5,S} -2 *3 O u0 p2 c0 {3,D} -3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} -5 *4 H u0 p0 c0 {1,S} - -C2H4OS -1 *1 S u0 p2 c0 {4,D} -2 *3 O u0 p2 c0 {4,S} {8,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *4 H u0 p0 c0 {2,S} - -C2H4OS-2 -1 *1 S u0 p2 c0 {4,S} {8,S} -2 *3 O u0 p2 c0 {4,D} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *4 H u0 p0 c0 {1,S} - -C3H6OS -1 *1 S u0 p2 c0 {5,D} -2 *3 O u0 p2 c0 {5,S} {11,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *4 H u0 p0 c0 {2,S} - -C3H6OS-2 -1 *1 S u0 p2 c0 {5,S} {11,S} -2 *3 O u0 p2 c0 {5,D} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 *4 H u0 p0 c0 {1,S} - C3H6O 1 *3 O u0 p2 c0 {2,S} {3,S} 2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} @@ -131,346 +23,132 @@ C3H6O-2 10 H u0 p0 c0 {4,S} C2H4N2O2 -1 *3 O u0 p2 c0 {5,S} {10,S} -2 O u0 p2 c0 {6,D} +1 O u0 p2 c0 {5,D} +2 *1 O u0 p2 c0 {6,D} +3 *3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {1,D} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C2H4N2O2-2 +1 *1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} 3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 *1 N u0 p1 c0 {5,D} {6,S} -5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} -6 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 N u0 p1 c0 {6,D} {10,S} +5 *4 C u0 p0 c0 {1,S} {2,D} {3,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {9,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {6,S} -10 *4 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} -C2H4N2O2-2 -1 *3 O u0 p2 c0 {5,D} +C2H4N2O2-3 +1 *1 O u0 p2 c0 {5,D} 2 O u0 p2 c0 {6,D} -3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} +3 *3 N u0 p1 c0 {5,S} {6,S} {7,S} 4 N u0 p1 c0 {5,S} {8,S} {9,S} 5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -6 C u0 p0 c0 {2,D} {3,S} {10,S} -7 *4 H u0 p0 c0 {3,S} +6 *4 C u0 p0 c0 {2,D} {3,S} {10,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {6,S} -C2H4N2O2-3 -1 *3 O u0 p2 c0 {5,S} {9,S} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 *1 N u0 p1 c0 {5,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} -6 C u0 p0 c0 {2,D} {3,S} {8,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} -9 *4 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} - C2H4N2O2-4 -1 *3 O u0 p2 c0 {5,D} +1 *1 O u0 p2 c0 {5,S} {6,S} 2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {6,S} {7,S} -4 *1 N u0 p1 c0 {5,S} {9,S} {10,S} -5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -6 C u0 p0 c0 {2,D} {3,S} {8,S} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *3 N u0 p1 c0 {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +6 *4 C u0 p0 c0 {1,S} {2,D} {9,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} -9 *4 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-5 -1 *3 O u0 p2 c0 {6,S} {10,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {8,S} {9,S} -4 *1 N u0 p1 c0 {5,S} {6,D} -5 C u0 p0 c0 {2,D} {3,S} {4,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 *4 H u0 p0 c0 {1,S} - -C2H4N2O2-6 -1 O u0 p2 c0 {5,D} -2 *3 O u0 p2 c0 {6,D} -3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {9,S} {10,S} -5 C u0 p0 c0 {1,D} {3,S} {4,S} -6 *2 C u0 p0 c0 {2,D} {3,S} {8,S} -7 *4 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-7 -1 O u0 p2 c0 {5,S} {6,S} -2 *3 O u0 p2 c0 {5,S} {8,S} -3 *1 N u0 p1 c0 {5,D} {10,S} -4 N u0 p1 c0 {6,D} {9,S} -5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -6 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} - -C2H4N2O2-8 -1 O u0 p2 c0 {5,S} {6,S} -2 *3 O u0 p2 c0 {5,D} -3 *1 N u0 p1 c0 {5,S} {8,S} {9,S} -4 N u0 p1 c0 {6,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} -6 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 *4 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} 10 H u0 p0 c0 {4,S} -C2H2N2O -1 *3 O u0 p2 c0 {4,S} {5,S} +C2H3N3 +1 *3 N u0 p1 c0 {4,S} {5,S} {6,S} 2 *1 N u0 p1 c0 {3,S} {4,D} 3 N u0 p1 c0 {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {2,D} {6,S} -5 *4 C u0 p0 c0 {1,S} {3,D} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} - -C2H2N2O-2 -1 *3 O u0 p2 c0 {5,D} -2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} -3 N u0 p1 c0 {2,S} {4,D} -4 *4 C u0 p0 c0 {2,S} {3,D} {6,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {7,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {5,S} - -C3H3NO -1 *3 O u0 p2 c0 {3,S} {6,S} -2 *1 N u0 p1 c0 {3,D} {7,S} -3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {8,S} -6 *4 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {5,S} - -C3H3NO-2 -1 *3 O u0 p2 c0 {3,D} -2 *1 N u0 p1 c0 {3,S} {6,S} {7,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {8,S} -6 *4 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +5 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} -C3H6N2O -1 *3 O u0 p2 c0 {6,S} {11,S} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *1 N u0 p1 c0 {6,D} {12,S} -4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 *4 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} - -C3H6N2O-2 -1 *3 O u0 p2 c0 {6,D} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *1 N u0 p1 c0 {6,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 *4 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} - -C2H5N3O -1 *3 O u0 p2 c0 {5,S} {9,S} -2 N u0 p1 c0 {5,S} {6,S} {7,S} -3 *1 N u0 p1 c0 {5,D} {11,S} -4 N u0 p1 c0 {6,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -6 C u0 p0 c0 {2,S} {4,D} {8,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {6,S} -9 *4 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} - -C2H5N3O-2 -1 *3 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {5,S} {6,S} {7,S} -3 *1 N u0 p1 c0 {5,S} {9,S} {10,S} -4 N u0 p1 c0 {6,D} {11,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -6 C u0 p0 c0 {2,S} {4,D} {8,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {6,S} -9 *4 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +C2H3N3-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {4,D} +3 *3 N u0 p1 c0 {5,D} {8,S} +4 *4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} C2H3NO2 -1 *3 O u0 p2 c0 {4,S} {8,S} +1 *3 O u0 p2 c0 {4,S} {5,S} 2 O u0 p2 c0 {5,D} -3 *1 N u0 p1 c0 {4,D} {5,S} +3 *1 N u0 p1 c0 {4,D} {8,S} 4 *2 C u0 p0 c0 {1,S} {3,D} {6,S} -5 C u0 p0 c0 {2,D} {3,S} {7,S} +5 *4 C u0 p0 c0 {1,S} {2,D} {7,S} 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {5,S} -8 *4 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} C2H3NO2-2 1 *3 O u0 p2 c0 {4,D} 2 O u0 p2 c0 {5,D} 3 *1 N u0 p1 c0 {4,S} {5,S} {6,S} 4 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -5 C u0 p0 c0 {2,D} {3,S} {8,S} -6 *4 H u0 p0 c0 {3,S} +5 *4 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} -C2H4N2O2-9 -1 *3 O u0 p2 c0 {6,S} {9,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 *1 N u0 p1 c0 {6,D} {10,S} -5 C u0 p0 c0 {2,D} {3,S} {6,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *4 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-10 -1 *3 O u0 p2 c0 {6,D} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 *1 N u0 p1 c0 {6,S} {9,S} {10,S} -5 C u0 p0 c0 {2,D} {3,S} {6,S} -6 *2 C u0 p0 c0 {1,D} {4,S} {5,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *4 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O -1 *3 O u0 p2 c0 {5,S} {8,S} -2 *1 N u0 p1 c0 {4,S} {5,D} -3 N u0 p1 c0 {4,D} {9,S} -4 C u0 p0 c0 {2,S} {3,D} {7,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {6,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {4,S} -8 *4 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +C2H2N2O +1 *3 O u0 p2 c0 {4,S} {5,S} +2 *1 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {2,D} {6,S} +5 *4 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} -C2H4N2O-2 +C2H2N2O-2 1 *3 O u0 p2 c0 {5,D} -2 *1 N u0 p1 c0 {4,S} {5,S} {6,S} -3 N u0 p1 c0 {4,D} {9,S} -4 C u0 p0 c0 {2,S} {3,D} {7,S} -5 *2 C u0 p0 c0 {1,D} {2,S} {8,S} -6 *4 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {3,S} - -CH4N2O -1 *3 O u0 p2 c0 {4,S} {7,S} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *1 N u0 p1 c0 {4,D} {8,S} -4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *4 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {3,S} - -CH4N2O-2 -1 *3 O u0 p2 c0 {4,D} -2 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *1 N u0 p1 c0 {4,S} {7,S} {8,S} -4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *4 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C2H4N2O2-11 -1 *3 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {5,D} -3 N u0 p1 c0 {5,S} {8,S} {9,S} -4 *1 N u0 p1 c0 {6,D} {10,S} -5 *4 C u0 p0 c0 {1,S} {2,D} {3,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-12 -1 O u0 p2 c0 {5,D} -2 *3 O u0 p2 c0 {6,D} -3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {9,S} {10,S} -5 *4 C u0 p0 c0 {1,D} {3,S} {4,S} -6 *2 C u0 p0 c0 {2,D} {3,S} {8,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-13 -1 *3 O u0 p2 c0 {5,S} {6,S} -2 O u0 p2 c0 {6,D} -3 N u0 p1 c0 {5,S} {7,S} {8,S} -4 *1 N u0 p1 c0 {5,D} {10,S} -5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} -6 *4 C u0 p0 c0 {1,S} {2,D} {9,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {4,S} - -C2H4N2O2-14 -1 *3 O u0 p2 c0 {5,D} -2 O u0 p2 c0 {6,D} -3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -4 N u0 p1 c0 {5,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} -6 *4 C u0 p0 c0 {2,D} {3,S} {10,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} - -C2H3NO2-3 -1 *3 O u0 p2 c0 {4,S} {5,S} -2 O u0 p2 c0 {5,D} -3 *1 N u0 p1 c0 {4,D} {8,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {6,S} -5 *4 C u0 p0 c0 {1,S} {2,D} {7,S} +2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 *4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {7,S} 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {3,S} -C2H3NO2-4 -1 *3 O u0 p2 c0 {4,D} -2 O u0 p2 c0 {5,D} -3 *1 N u0 p1 c0 {4,S} {5,S} {6,S} -4 *2 C u0 p0 c0 {1,D} {3,S} {7,S} -5 *4 C u0 p0 c0 {2,D} {3,S} {8,S} +C3H4N2 +1 *3 N u0 p1 c0 {3,S} {5,S} {6,S} +2 *1 N u0 p1 c0 {4,S} {5,D} +3 *4 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,S} {3,D} {8,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +C3H4N2-2 +1 *1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 *3 N u0 p1 c0 {5,D} {9,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {8,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} C2H2N2O-3 1 *3 O u0 p2 c0 {3,S} {4,S} @@ -490,20 +168,9 @@ C2H2N2O-4 6 H u0 p0 c0 {4,S} 7 H u0 p0 c0 {5,S} -C2H4N2O-3 -1 *3 O u0 p2 c0 {4,S} {5,S} -2 *1 N u0 p1 c0 {4,D} {9,S} -3 N u0 p1 c0 {5,D} {8,S} -4 *2 C u0 p0 c0 {1,S} {2,D} {7,S} -5 *4 C u0 p0 c0 {1,S} {3,D} {6,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {2,S} - -C2H4N2O-4 -1 *3 O u0 p2 c0 {5,D} -2 *1 N u0 p1 c0 {4,S} {5,S} {6,S} +C2H4N2O +1 *1 O u0 p2 c0 {5,D} +2 *3 N u0 p1 c0 {4,S} {5,S} {6,S} 3 N u0 p1 c0 {4,D} {9,S} 4 *4 C u0 p0 c0 {2,S} {3,D} {7,S} 5 *2 C u0 p0 c0 {1,D} {2,S} {8,S} @@ -512,7 +179,18 @@ C2H4N2O-4 8 H u0 p0 c0 {5,S} 9 H u0 p0 c0 {3,S} -C3H3NO-3 +C2H4N2O-2 +1 *1 O u0 p2 c0 {4,S} {5,S} +2 *3 N u0 p1 c0 {5,D} {8,S} +3 N u0 p1 c0 {4,D} {9,S} +4 *4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C3H3NO 1 *3 O u0 p2 c0 {3,S} {5,S} 2 *1 N u0 p1 c0 {4,S} {5,D} 3 *4 C u0 p0 c0 {1,S} {4,D} {6,S} @@ -522,7 +200,7 @@ C3H3NO-3 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} -C3H3NO-4 +C3H3NO-2 1 *3 O u0 p2 c0 {5,D} 2 *1 N u0 p1 c0 {3,S} {4,S} {5,S} 3 *4 C u0 p0 c0 {2,S} {4,D} {6,S} @@ -532,146 +210,6 @@ C3H3NO-4 7 H u0 p0 c0 {4,S} 8 H u0 p0 c0 {5,S} -C4H4N2O -1 *3 O u0 p2 c0 {4,S} {7,S} -2 N u0 p1 c0 {5,D} {6,S} -3 *1 N u0 p1 c0 {4,D} {11,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {5,S} -5 C u0 p0 c0 {2,D} {4,S} {8,S} -6 C u0 p0 c0 {2,S} {7,D} {9,S} -7 *4 C u0 p0 c0 {1,S} {6,D} {10,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {3,S} - -C4H4N2O-2 -1 *3 O u0 p2 c0 {4,D} -2 *1 N u0 p1 c0 {4,S} {5,S} {9,S} -3 N u0 p1 c0 {6,D} {7,S} -4 *2 C u0 p0 c0 {1,D} {2,S} {6,S} -5 *4 C u0 p0 c0 {2,S} {7,D} {8,S} -6 C u0 p0 c0 {3,D} {4,S} {10,S} -7 C u0 p0 c0 {3,S} {5,D} {11,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} - -C2H3N3 -1 *3 N u0 p1 c0 {4,S} {5,S} {6,S} -2 *1 N u0 p1 c0 {3,S} {4,D} -3 N u0 p1 c0 {2,S} {5,D} -4 *2 C u0 p0 c0 {1,S} {2,D} {7,S} -5 *4 C u0 p0 c0 {1,S} {3,D} {8,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} - -C2H3N3-2 -1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 N u0 p1 c0 {1,S} {4,D} -3 *3 N u0 p1 c0 {5,D} {8,S} -4 *4 C u0 p0 c0 {1,S} {2,D} {7,S} -5 *2 C u0 p0 c0 {1,S} {3,D} {6,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {3,S} - -C3H4N2 -1 *3 N u0 p1 c0 {3,S} {5,S} {6,S} -2 *1 N u0 p1 c0 {4,S} {5,D} -3 *4 C u0 p0 c0 {1,S} {4,D} {7,S} -4 C u0 p0 c0 {2,S} {3,D} {8,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {9,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} - -C3H4N2-2 -1 *1 N u0 p1 c0 {3,S} {4,S} {5,S} -2 *3 N u0 p1 c0 {5,D} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,D} {6,S} -4 C u0 p0 c0 {1,S} {3,D} {7,S} -5 *2 C u0 p0 c0 {1,S} {2,D} {8,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {2,S} - -C2H5N3O-3 -1 O u0 p2 c0 {5,D} -2 N u0 p1 c0 {5,S} {10,S} {11,S} -3 *3 N u0 p1 c0 {6,S} {8,S} {9,S} -4 *1 N u0 p1 c0 {5,S} {6,D} -5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 *2 C u0 p0 c0 {3,S} {4,D} {7,S} -7 H u0 p0 c0 {6,S} -8 *4 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} - -C2H5N3O-4 -1 O u0 p2 c0 {5,D} -2 *1 N u0 p1 c0 {5,S} {6,S} {7,S} -3 N u0 p1 c0 {5,S} {9,S} {10,S} -4 *3 N u0 p1 c0 {6,D} {11,S} -5 C u0 p0 c0 {1,D} {2,S} {3,S} -6 *2 C u0 p0 c0 {2,S} {4,D} {8,S} -7 *4 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {6,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} - -C2H4N2O-5 -1 O u0 p2 c0 {5,D} -2 *3 N u0 p1 c0 {4,S} {7,S} {8,S} -3 *1 N u0 p1 c0 {4,D} {5,S} -4 *2 C u0 p0 c0 {2,S} {3,D} {6,S} -5 C u0 p0 c0 {1,D} {3,S} {9,S} -6 H u0 p0 c0 {4,S} -7 *4 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} - -C2H4N2O-6 -1 O u0 p2 c0 {5,D} -2 *1 N u0 p1 c0 {4,S} {5,S} {6,S} -3 *3 N u0 p1 c0 {4,D} {9,S} -4 *2 C u0 p0 c0 {2,S} {3,D} {7,S} -5 C u0 p0 c0 {1,D} {2,S} {8,S} -6 *4 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {3,S} - -C3H3N3O -1 O u0 p3 c-1 {5,S} -2 *3 N u0 p1 c0 {3,S} {5,S} {8,S} -3 N u0 p1 c0 {2,S} {6,D} -4 *1 N u0 p0 c+1 {5,D} {7,D} -5 *2 C u0 p0 c0 {1,S} {2,S} {4,D} -6 C u0 p0 c0 {3,D} {7,S} {9,S} -7 C u0 p0 c0 {4,D} {6,S} {10,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {6,S} -10 H u0 p0 c0 {7,S} - -C3H3N3O-2 -1 O u0 p3 c-1 {6,S} -2 *1 N u0 p0 c+1 {5,D} {6,S} {8,S} -3 *3 N u0 p1 c0 {4,S} {6,D} -4 N u0 p1 c0 {3,S} {7,D} -5 C u0 p0 c0 {2,D} {7,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} -7 C u0 p0 c0 {4,D} {5,S} {10,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {7,S} - C4H3N3 1 *3 N u0 p1 c0 {4,S} {5,S} {9,S} 2 *1 N u0 p1 c0 {4,D} {6,S} @@ -696,89 +234,29 @@ C4H3N3-2 9 H u0 p0 c0 {5,S} 10 H u0 p0 c0 {2,S} -C4H4N2O-3 -1 O u0 p2 c0 {6,D} -2 *3 N u0 p1 c0 {4,S} {7,S} {10,S} -3 *1 N u0 p1 c0 {6,S} {7,D} -4 C u0 p0 c0 {2,S} {5,D} {9,S} -5 C u0 p0 c0 {4,D} {6,S} {8,S} -6 C u0 p0 c0 {1,D} {3,S} {5,S} -7 *2 C u0 p0 c0 {2,S} {3,D} {11,S} +C4H4N2O +1 *3 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {5,D} {6,S} +3 *1 N u0 p1 c0 {4,D} {11,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 C u0 p0 c0 {2,S} {7,D} {9,S} +7 *4 C u0 p0 c0 {1,S} {6,D} {10,S} 8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {4,S} -10 *4 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} -C4H4N2O-4 -1 O u0 p2 c0 {4,D} -2 *1 N u0 p1 c0 {4,S} {7,S} {9,S} -3 *3 N u0 p1 c0 {6,S} {7,D} -4 C u0 p0 c0 {1,D} {2,S} {5,S} -5 C u0 p0 c0 {4,S} {6,D} {8,S} -6 C u0 p0 c0 {3,S} {5,D} {10,S} -7 *2 C u0 p0 c0 {2,S} {3,D} {11,S} +C4H4N2O-2 +1 *3 O u0 p2 c0 {4,D} +2 *1 N u0 p1 c0 {4,S} {5,S} {9,S} +3 N u0 p1 c0 {6,D} {7,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +5 *4 C u0 p0 c0 {2,S} {7,D} {8,S} +6 C u0 p0 c0 {3,D} {4,S} {10,S} +7 C u0 p0 c0 {3,S} {5,D} {11,S} 8 H u0 p0 c0 {5,S} -9 *4 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} - -C6H6O -1 *1 O u0 p2 c0 {3,D} -2 *3 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,D} {2,S} {5,S} -4 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,S} {7,D} {11,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {12,S} -8 *4 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {6,S} - -C6H6O-2 -1 *1 O u0 p2 c0 {2,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {7,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {9,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {11,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {6,S} -13 *4 H u0 p0 c0 {1,S} - -C6H6O-3 -1 O u0 p2 c0 {3,D} -2 *3 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,D} {2,S} {5,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {10,S} -5 C u0 p0 c0 {3,S} {7,D} {11,S} -6 *1 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {5,D} {6,S} {12,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {6,S} - -C6H6O-4 -1 O u0 p2 c0 {7,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {12,S} -6 C u0 p0 c0 {4,D} {7,S} {13,S} -7 C u0 p0 c0 {1,D} {5,S} {6,S} -8 *4 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} diff --git a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py index 271ea9a065..65509b2d7f 100644 --- a/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py +++ b/input/kinetics/families/1,3_sigmatropic_rearrangement/training/reactions.py @@ -9,84 +9,6 @@ """ entry( index = 0, - label = "C2H4O <=> C2H4O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(100000,'s^-1'), n=2, Ea=(209.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), - rank = 0, - shortDesc = """A. G. Vandeputte, general rate""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROSR;R1_doublebond;R2_doublebond;R_O -""", -) - -entry( - index = 1, - label = "C4H8O <=> C4H8O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(205000,'s^-1'), n=2.37, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), - rank = 10, - shortDesc = """A. G. Vandeputte, CBS-QB3, HO""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H -""", -) - -entry( - index = 2, - label = "C2H4O <=> C2H4O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), - rank = 10, - shortDesc = """A. G. Vandeputte, BMK/cbsb7, HO""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H -""", -) - -entry( - index = 3, - label = "CH2OS <=> CH2OS-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(52,'s^-1'), n=3.26, Ea=(83.5545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 6, - shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_H;R_O_H -""", -) - -entry( - index = 4, - label = "C2H4OS <=> C2H4OS-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(104,'s^-1'), n=3.21, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 6, - shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH3;R_O_H -""", -) - -entry( - index = 5, - label = "C3H6OS <=> C3H6OS-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(87.5,'s^-1'), n=3.23, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 6, - shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", - longDesc = -""" -Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H -""", -) - -entry( - index = 6, label = "C3H6O <=> C3H6O-2", degeneracy = 1.0, kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(351.456,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), @@ -101,495 +23,189 @@ ) entry( - index = 7, + index = 1, label = "C2H4N2O2 <=> C2H4N2O2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.00067e+12,'s^-1'), n=0.391729, Ea=(94.5147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18377, dn = +|- 0.0223852, dEa = +|- 0.11543 kJ/mol"""), + kinetics = Arrhenius(A=(1.88231e+11,'s^-1'), n=0.661449, Ea=(208.054,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1914, dn = +|- 0.0232376, dEa = +|- 0.119825 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r001084 <=> p001086 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001084 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 8, + index = 2, label = "C2H4N2O2-3 <=> C2H4N2O2-4", degeneracy = 1.0, - kinetics = Arrhenius(A=(7.07407e-11,'s^-1'), n=6.82872, Ea=(71.4835,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 77.9277, dn = +|- 0.577969, dEa = +|- 2.98031 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001085 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 9, - label = "C2H4N2O2-5 <=> C2H4N2O2-6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.20077e-11,'s^-1'), n=7.05311, Ea=(80.7907,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 97.3371, dn = +|- 0.607479, dEa = +|- 3.13248 kJ/mol"""), + kinetics = Arrhenius(A=(3.57015e+11,'s^-1'), n=0.576299, Ea=(192.369,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.15438, dn = +|- 0.0190497, dEa = +|- 0.0982302 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r001084 <=> p001088 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001089 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 10, - label = "C2H4N2O2-7 <=> C2H4N2O2-8", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.21561e-15,'s^-1'), n=8.08717, Ea=(70.5685,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 173.347, dn = +|- 0.684056, dEa = +|- 3.52735 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001691 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 11, - label = "C2H2N2O <=> C2H2N2O-2", + index = 3, + label = "C2H3N3 <=> C2H3N3-2", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.47167e+11,'s^-1'), n=1.27308, Ea=(321.43,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45225, dn = +|- 0.0495084, dEa = +|- 0.255291 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn002774 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 12, - label = "C3H3NO <=> C3H3NO-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.48602e-15,'s^-1'), n=8.00071, Ea=(73.8737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 162.648, dn = +|- 0.675603, dEa = +|- 3.48376 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn003183 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 13, - label = "C3H6N2O <=> C3H6N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.38421e-12,'s^-1'), n=7.22006, Ea=(74.0025,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 104.123, dn = +|- 0.616422, dEa = +|- 3.17859 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn003454 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 14, - label = "C2H5N3O <=> C2H5N3O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(9.61654e-11,'s^-1'), n=6.78703, Ea=(67.979,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 72.1251, dn = +|- 0.567701, dEa = +|- 2.92736 kJ/mol"""), + kinetics = Arrhenius(A=(1.23088e+11,'s^-1'), n=1.34775, Ea=(406.598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.46535, dn = +|- 0.0507003, dEa = +|- 0.261437 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r001235 <=> p001235 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn004749 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 15, + index = 4, label = "C2H3NO2 <=> C2H3NO2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.29627e-12,'s^-1'), n=7.28519, Ea=(72.1644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 108.246, dn = +|- 0.621573, dEa = +|- 3.20516 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005032 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 16, - label = "C2H4N2O2-9 <=> C2H4N2O2-10", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.24517e-15,'s^-1'), n=8.2595, Ea=(75.0964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 203.941, dn = +|- 0.705623, dEa = +|- 3.63856 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005432 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 17, - label = "C2H4N2O <=> C2H4N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(7.35011e-13,'s^-1'), n=7.36802, Ea=(73.0838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 115.182, dn = +|- 0.629815, dEa = +|- 3.24765 kJ/mol"""), + kinetics = Arrhenius(A=(2.38947e+11,'s^-1'), n=0.419069, Ea=(103.611,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11238, dn = +|- 0.0141317, dEa = +|- 0.0728703 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r001958 <=> p001958 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005588 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 18, - label = "CH4N2O <=> CH4N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.56778e-11,'s^-1'), n=7.05561, Ea=(68.9016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 84.7858, dn = +|- 0.589161, dEa = +|- 3.03802 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005826 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 19, - label = "C2H4N2O2-11 <=> C2H4N2O2-12", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.88124e+11,'s^-1'), n=0.620515, Ea=(129.787,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21005, dn = +|- 0.0252993, dEa = +|- 0.130456 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001086 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 20, - label = "C2H4N2O2-13 <=> C2H4N2O2-14", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.93892e+11,'s^-1'), n=0.308436, Ea=(89.6821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.09084, dn = +|- 0.0115367, dEa = +|- 0.0594892 kJ/mol"""), + index = 5, + label = "C2H2N2O <=> C2H2N2O-2", + degeneracy = 2.0, + kinetics = Arrhenius(A=(2.47172e+11,'s^-1'), n=1.27308, Ea=(321.43,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.45225, dn = +|- 0.0495083, dEa = +|- 0.25529 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r002774 <=> p002774 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001088 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 21, - label = "C2H3NO2-3 <=> C2H3NO2-4", + index = 6, + label = "C3H4N2 <=> C3H4N2-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.38956e+11,'s^-1'), n=0.419065, Ea=(103.611,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.11238, dn = +|- 0.0141314, dEa = +|- 0.0728687 kJ/mol"""), + kinetics = Arrhenius(A=(1.47516e+11,'s^-1'), n=1.23379, Ea=(439.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.38946, dn = +|- 0.0436439, dEa = +|- 0.225051 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r004142 <=> p004142 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001958 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 22, + index = 7, label = "C2H2N2O-3 <=> C2H2N2O-4", degeneracy = 1.0, kinetics = Arrhenius(A=(4.0435e+11,'s^-1'), n=1.01704, Ea=(242.812,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.32691, dn = +|- 0.0375319, dEa = +|- 0.193534 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r004202 <=> p002774 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn004202 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 23, - label = "C2H3NO2-3 <=> C2H3NO2-4", + index = 8, + label = "C2H4N2O <=> C2H4N2O-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.65585e+11,'s^-1'), n=0.379761, Ea=(99.6869,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.1015, dn = +|- 0.0128273, dEa = +|- 0.0661441 kJ/mol"""), + kinetics = Arrhenius(A=(2.30252e+10,'s^-1'), n=0.837267, Ea=(238.019,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.22417, dn = +|- 0.0268381, dEa = +|- 0.138391 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r005588 <=> p005593 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005036 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 24, - label = "C2H4N2O-3 <=> C2H4N2O-4", - degeneracy = 2.0, - kinetics = Arrhenius(A=(9.71203e+09,'s^-1'), n=0.739985, Ea=(158.599,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.21759, dn = +|- 0.0261233, dEa = +|- 0.134705 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005593 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 25, - label = "C3H3NO-3 <=> C3H3NO-4", + index = 9, + label = "C3H3NO <=> C3H3NO-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.6259e+11,'s^-1'), n=1.19107, Ea=(359.894,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39462, dn = +|- 0.0441353, dEa = +|- 0.227585 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005763 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 26, - label = "C4H4N2O <=> C4H4N2O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(2.1761e+10,'s^-1'), n=0.996245, Ea=(380.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.27748, dn = +|- 0.0324947, dEa = +|- 0.16756 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r005763 <=> p005763 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn011506 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 27, - label = "C2H3N3 <=> C2H3N3-2", - degeneracy = 2.0, - kinetics = Arrhenius(A=(1.23088e+11,'s^-1'), n=1.34775, Ea=(406.598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.46535, dn = +|- 0.0507003, dEa = +|- 0.261437 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn001235 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 28, - label = "C3H4N2 <=> C3H4N2-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.47516e+11,'s^-1'), n=1.23379, Ea=(439.575,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.38946, dn = +|- 0.0436439, dEa = +|- 0.225051 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn004142 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 29, - label = "C2H5N3O-3 <=> C2H5N3O-4", - degeneracy = 2.0, - kinetics = Arrhenius(A=(1.01304e-16,'s^-1'), n=8.61669, Ea=(114.54,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 296.321, dn = +|- 0.755198, dEa = +|- 3.89419 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn004745 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 30, - label = "C2H4N2O-5 <=> C2H4N2O-6", - degeneracy = 2.0, - kinetics = Arrhenius(A=(7.89557e-17,'s^-1'), n=8.5088, Ea=(97.651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 269.436, dn = +|- 0.742577, dEa = +|- 3.82912 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn005598 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 31, - label = "C3H3N3O <=> C3H3N3O-2", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.30649e-17,'s^-1'), n=8.88181, Ea=(236.408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 656.605, dn = +|- 0.860771, dEa = +|- 4.43858 kJ/mol"""), - rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", - longDesc = -""" -Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn006539 -opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 32, + index = 10, label = "C4H3N3 <=> C4H3N3-2", degeneracy = 1.0, kinetics = Arrhenius(A=(1.04679e+11,'s^-1'), n=1.26667, Ea=(446.512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.39754, dn = +|- 0.0444136, dEa = +|- 0.22902 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r007269 <=> p007269 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn007269 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) entry( - index = 33, - label = "C4H4N2O-3 <=> C4H4N2O-4", + index = 11, + label = "C4H4N2O <=> C4H4N2O-2", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.13351e+10,'s^-1'), n=1.04551, Ea=(299.951,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.25002, dn = +|- 0.0296107, dEa = +|- 0.152688 kJ/mol"""), + kinetics = Arrhenius(A=(2.1761e+10,'s^-1'), n=0.996245, Ea=(380.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.27748, dn = +|- 0.0324947, dEa = +|- 0.16756 kJ/mol"""), rank = 4, - shortDesc = """CCSD(T)-F12/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", longDesc = """ +Original entry: r011506 <=> p011506 Calculated by Kevin Spiekermann -Reaction index that corresponds to the raw QM log files from the kinetics dataset from Spiekermann et al.: rxn009176 opt, freq: wB97X-D3/def2-TZVP -sp: CCSD(T)-F12/cc-pVDZ-F12 -Species have no rotatable bonds and any rings are planar (either aromatic or 3-membered) -""", -) - -entry( - index = 34, - label = "C6H6O <=> C6H6O-2", - degeneracy = 2.0, - kinetics = Arrhenius(A=(7.24e+09,'s^-1'), n=0.863, Ea=(213.802,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 5, - shortDesc = """Zhu, Li, and Joseph W. Bozzelli. "Kinetics and Thermochemistry for the Gas-Phase Keto− Enol Tautomerism of Phenol <=> 2,4-Cyclohexadienone." The Journal of Physical Chemistry A 107.19 (2003): 3696-3703.""", - longDesc = -""" -Training reaction from kinetics library: 2003_Zhu_et_al -Calculated by Zhu et al. -opt, freq: B3LYP/6-31G(d,p) -sp: CBS-QB3 -Zhu, Li, and Joseph W. Bozzelli. "Kinetics and Thermochemistry for the Gas-Phase Keto− Enol Tautomerism of Phenol <=> 2,4-Cyclohexadienone." The Journal of Physical Chemistry A 107.19 (2003): 3696-3703. -""", -) - -entry( - index = 35, - label = "C6H6O-3 <=> C6H6O-4", - degeneracy = 2.0, - kinetics = Arrhenius(A=(7.77e+08,'s^-1'), n=1.289, Ea=(439.738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), - rank = 5, - shortDesc = """Zhu, Li, and Joseph W. Bozzelli. "Kinetics and Thermochemistry for the Gas-Phase Keto− Enol Tautomerism of Phenol <=> 2,4-Cyclohexadienone." The Journal of Physical Chemistry A 107.19 (2003): 3696-3703.""", - longDesc = -""" -Training reaction from kinetics library: 2003_Zhu_et_al -Calculated by Zhu et al. -opt, freq: B3LYP/6-31G(d,p) -sp: CBS-QB3 -Zhu, Li, and Joseph W. Bozzelli. "Kinetics and Thermochemistry for the Gas-Phase Keto− Enol Tautomerism of Phenol <=> 2,4-Cyclohexadienone." The Journal of Physical Chemistry A 107.19 (2003): 3696-3703. +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS """, ) diff --git a/input/kinetics/families/H_Abstraction/.DS_Store b/input/kinetics/families/H_Abstraction/.DS_Store deleted file mode 100644 index 0617519d52..0000000000 Binary files a/input/kinetics/families/H_Abstraction/.DS_Store and /dev/null differ diff --git a/input/kinetics/families/Ketoenol/NIST/dictionary.txt b/input/kinetics/families/Ketoenol/NIST/dictionary.txt new file mode 100644 index 0000000000..e69de29bb2 diff --git a/input/kinetics/families/Ketoenol/NIST/reactions.py b/input/kinetics/families/Ketoenol/NIST/reactions.py new file mode 100644 index 0000000000..9fdddd76fd --- /dev/null +++ b/input/kinetics/families/Ketoenol/NIST/reactions.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Ketoenol/NIST" +shortDesc = u"" +longDesc = u""" + +""" diff --git a/input/kinetics/families/Ketoenol/groups.py b/input/kinetics/families/Ketoenol/groups.py new file mode 100644 index 0000000000..b03c2d69e4 --- /dev/null +++ b/input/kinetics/families/Ketoenol/groups.py @@ -0,0 +1,406 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Ketoenol/groups" +shortDesc = "" +longDesc = """ +20211127: The 1,3_sigmatropic_rearrangement family was too generalized and did a poor job of estimating ketoenol +reactions that matched the root node. Thus, this family was broken up into two families: +1) ketoenol tautomerization reactions (this file) +2) 1,3 sigmatropic rearrangement + +20211010: The ketoenol family was generalized to accept R!H rather than previously only accepting O or S. +The family name was also updated to 1,3_sigmatropic_rearrangement to reflect the newly extended reaction template. + +20180202: Sulfur was added to this family and is treated the same as oxygen. +https://github.com/ReactionMechanismGenerator/RMG-database/commit/9e9d300b3a0fce1bbb9aa138b2990b264fb1e37b +Ideally we would like to branch this into a new family "R=RSR <=> RRR=S" +once relevant kinetic data is available +""" + +template(reactants=["Root"], products=["ketone"], ownReverse=False) + +reverse = "Ketone_To_Enol" +reversible = True + +reactantNum = 1 + +productNum = 1 + +autoGenerated = True + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['BREAK_BOND', '*3', 1, '*4'], + ['FORM_BOND', '*4', 1, '*1'], +]) + +entry( + index = 0, + label = "Root", + group = +""" +1 *2 R!H u0 {2,S} {3,D} +2 *3 [O,S] u0 {1,S} {4,S} +3 *1 R!H u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_3R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_3R!H->C_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 C u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_N-3R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 [I,N,Br,F,Cl,O,P,S,Si] u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,S} +4 *4 H u0 {2,S} +5 C u0 {3,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {6,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} {5,S} +4 *4 H u0 {2,S} +5 C u0 r0 {3,S} +6 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 N u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} {5,S} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {3,S} {6,D} +6 [I,Br,F,Cl,O,P,S,C,Si] u0 r0 {5,D} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 R!H ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 O u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 [N,O] ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C ux {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux r1 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,[S,D,T,B,Q]} +2 *3 O u0 {1,S} {4,S} +3 *1 N u0 {1,D} +4 *4 H u0 {2,S} +5 N ux r0 {1,[S,D,T,B,Q]} {6,[S,D,T,B,Q]} +6 C u0 {5,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] u0 {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N", + group = +""" +1 *2 C u0 r0 {2,S} {3,D} {5,S} +2 *3 O u0 r0 {1,S} {4,S} +3 *1 N u0 r0 {1,D} +4 *4 H u0 r0 {2,S} +5 O u0 {1,S} {6,S} +6 C ux {5,S} {7,[S,D,T,B,Q]} +7 [I,N,Br,F,Cl,P,S,C,Si] ux {6,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N", + group = +""" +1 *2 C u0 {2,S} {3,D} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + group = +""" +1 *2 C u0 {2,S} {3,D} {5,S} +2 *3 O u0 {1,S} {4,S} +3 *1 S u0 {1,D} +4 *4 H u0 {2,S} +5 C u0 r0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +tree( +""" +L1: Root + L2: Root_3R!H->C + L3: Root_3R!H->C_Ext-1R!H-R + L2: Root_N-3R!H->C + L3: Root_N-3R!H->C_3BrClFINOPSSi->N + L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + L4: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C + L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R + L5: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C + L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O + L6: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O + L7: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N + L8: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing + L8: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing + L7: Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N + L3: Root_N-3R!H->C_N-3BrClFINOPSSi->N + L4: Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R + L5: Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +""" +) + diff --git a/input/kinetics/families/Ketoenol/rules.py b/input/kinetics/families/Ketoenol/rules.py new file mode 100644 index 0000000000..2706a5f0f6 --- /dev/null +++ b/input/kinetics/families/Ketoenol/rules.py @@ -0,0 +1,353 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Ketoenol/rules" +shortDesc = "" +longDesc = """ + +""" +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(4.70715e-12,'s^-1'), n=7.18941, w0=(792618,'J/mol'), E0=(96849.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.048623136096174725, var=7.38275188734163, Tref=1000.0, N=17, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 17 training reactions at node Root + Total Standard Deviation in ln(k): 5.569278438749864"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root +Total Standard Deviation in ln(k): 5.569278438749864""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root +Total Standard Deviation in ln(k): 5.569278438749864 +""", +) + +entry( + index = 2, + label = "Root_3R!H->C", + kinetics = ArrheniusBM(A=(75.1006,'s^-1'), n=3.11041, w0=(783500,'J/mol'), E0=(209076,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.00848789959541425, var=6.520606768146176, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_3R!H->C',), comment="""BM rule fitted to 3 training reactions at node Root_3R!H->C + Total Standard Deviation in ln(k): 5.140513384866411"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_3R!H->C +Total Standard Deviation in ln(k): 5.140513384866411""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_3R!H->C +Total Standard Deviation in ln(k): 5.140513384866411 +""", +) + +entry( + index = 3, + label = "Root_N-3R!H->C", + kinetics = ArrheniusBM(A=(2.87617e-12,'s^-1'), n=7.25159, w0=(794571,'J/mol'), E0=(96067.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.05095623138621764, var=6.9856901089733165, Tref=1000.0, N=14, data_mean=0.0, correlation='Root_N-3R!H->C',), comment="""BM rule fitted to 14 training reactions at node Root_N-3R!H->C + Total Standard Deviation in ln(k): 5.4266369823609475"""), + rank = 11, + shortDesc = """BM rule fitted to 14 training reactions at node Root_N-3R!H->C +Total Standard Deviation in ln(k): 5.4266369823609475""", + longDesc = +""" +BM rule fitted to 14 training reactions at node Root_N-3R!H->C +Total Standard Deviation in ln(k): 5.4266369823609475 +""", +) + +entry( + index = 4, + label = "Root_3R!H->C_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(205000,'s^-1'), n=2.37, w0=(783500,'J/mol'), E0=(221387,'J/mol'), Tmin=(600,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_3R!H->C_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_3R!H->C_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_3R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_3R!H->C_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(7.04228e-12,'s^-1'), n=7.149, w0=(798000,'J/mol'), E0=(99279.8,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.037889180917409476, var=6.328452360267048, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N',), comment="""BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N + Total Standard Deviation in ln(k): 5.138393785410001"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 5.138393785410001""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 5.138393785410001 +""", +) + +entry( + index = 6, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N", + kinetics = ArrheniusBM(A=(1583.91,'s^-1'), n=2.85161, w0=(782000,'J/mol'), E0=(88955.7,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.003045184023974304, var=0.28211849898893376, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N + Total Standard Deviation in ln(k): 1.0724628112272296"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 1.0724628112272296""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N +Total Standard Deviation in ln(k): 1.0724628112272296 +""", +) + +entry( + index = 7, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R", + kinetics = ArrheniusBM(A=(4.42102e-08,'s^-1'), n=6.02684, w0=(798000,'J/mol'), E0=(100291,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.04644471083794055, var=26.35201393188678, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R + Total Standard Deviation in ln(k): 10.407844939707589"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R +Total Standard Deviation in ln(k): 10.407844939707589""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R +Total Standard Deviation in ln(k): 10.407844939707589 +""", +) + +entry( + index = 8, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(9.59297e-14,'s^-1'), n=7.69658, w0=(798000,'J/mol'), E0=(100978,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.008127373484941138, var=0.13233644987650478, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 0.749704609952026"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.749704609952026""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 0.749704609952026 +""", +) + +entry( + index = 9, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(2857.3,'s^-1'), n=2.79065, w0=(782000,'J/mol'), E0=(88663.1,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-2.015825826525184e-07, var=0.0007766175206250726, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R + Total Standard Deviation in ln(k): 0.05586817935319939"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.05586817935319939""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R +Total Standard Deviation in ln(k): 0.05586817935319939 +""", +) + +entry( + index = 10, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R", + kinetics = ArrheniusBM(A=(8.00037e+12,'s^-1'), n=0.391734, w0=(798000,'J/mol'), E0=(115905,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-1R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 11, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(3.63498e-12,'s^-1'), n=7.20509, w0=(798000,'J/mol'), E0=(105249,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N", + kinetics = ArrheniusBM(A=(2.13103e-12,'s^-1'), n=7.21352, w0=(798000,'J/mol'), E0=(101137,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N", + kinetics = ArrheniusBM(A=(6.18181e-12,'s^-1'), n=7.01339, w0=(798000,'J/mol'), E0=(99403.3,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-3N-R_Ext-5R!H-R_N-6R!H->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C", + kinetics = ArrheniusBM(A=(3.52889e-15,'s^-1'), n=8.14889, w0=(798000,'J/mol'), E0=(98709.2,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.0060049628157933235, var=0.37717516496187486, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C + Total Standard Deviation in ln(k): 1.246287639507079"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C +Total Standard Deviation in ln(k): 1.246287639507079""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C +Total Standard Deviation in ln(k): 1.246287639507079 +""", +) + +entry( + index = 15, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C", + kinetics = ArrheniusBM(A=(7.43586e-13,'s^-1'), n=7.42108, w0=(798000,'J/mol'), E0=(102563,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004210953566892827, var=0.20127748890718947, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C',), comment="""BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C + Total Standard Deviation in ln(k): 0.9099838245929136"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 0.9099838245929136""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C +Total Standard Deviation in ln(k): 0.9099838245929136 +""", +) + +entry( + index = 16, + label = "Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(87.5,'s^-1'), n=3.23, w0=(782000,'J/mol'), E0=(85014.5,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_N-3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 17, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R", + kinetics = ArrheniusBM(A=(2.24517e-15,'s^-1'), n=8.2595, w0=(798000,'J/mol'), E0=(103171,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_5R!H->C_Ext-5C-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O", + kinetics = ArrheniusBM(A=(9.26244e-13,'s^-1'), n=7.34559, w0=(798000,'J/mol'), E0=(102159,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_7R!H->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 19, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O", + kinetics = ArrheniusBM(A=(6.99061e-13,'s^-1'), n=7.44526, w0=(798000,'J/mol'), E0=(102738,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.004731463438640534, var=0.28391442034031983, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O',), comment="""BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O + Total Standard Deviation in ln(k): 1.0800835278451721"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 1.0800835278451721""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O +Total Standard Deviation in ln(k): 1.0800835278451721 +""", +) + +entry( + index = 20, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N", + kinetics = ArrheniusBM(A=(2.42473e-12,'s^-1'), n=7.26154, w0=(798000,'J/mol'), E0=(100991,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0010131706773348554, var=0.27551282913717107, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N',), comment="""BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N + Total Standard Deviation in ln(k): 1.0548173841742803"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N +Total Standard Deviation in ln(k): 1.0548173841742803""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N +Total Standard Deviation in ln(k): 1.0548173841742803 +""", +) + +entry( + index = 21, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N", + kinetics = ArrheniusBM(A=(1.40253e-13,'s^-1'), n=7.701, w0=(798000,'J/mol'), E0=(107078,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_N-5NO->N +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing", + kinetics = ArrheniusBM(A=(4.47903e-12,'s^-1'), n=7.22226, w0=(798000,'J/mol'), E0=(102310,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing", + kinetics = ArrheniusBM(A=(1.70268e-12,'s^-1'), n=7.27027, w0=(798000,'J/mol'), E0=(100050,'J/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing',), comment="""BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-3R!H->C_3BrClFINOPSSi->N_Ext-1R!H-R_Ext-5R!H-R_N-5R!H->C_Ext-6R!H-R_N-7R!H->O_5NO->N_N-5N-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + diff --git a/input/kinetics/families/Ketoenol/template.cdx b/input/kinetics/families/Ketoenol/template.cdx new file mode 100644 index 0000000000..331564fb6e Binary files /dev/null and b/input/kinetics/families/Ketoenol/template.cdx differ diff --git a/input/kinetics/families/Ketoenol/template.eps b/input/kinetics/families/Ketoenol/template.eps new file mode 100644 index 0000000000..9c0864f267 --- /dev/null +++ b/input/kinetics/families/Ketoenol/template.eps @@ -0,0 +1,941 @@ +%!PS-Adobe-3.0 EPSF-3.0 +%APL_DSC_Encoding: UTF8 +%APLProducer: (Version 10.15.4 (Build 19E287) Quartz PS Context) +%%Title: template_new.eps +%%Creator: ChemDraw(tm) 20.0.0.38 +%%CreationDate: 2021-11-21 23:36:13 +0000 +%%For: (Unknown) +%%DocumentData: Clean7Bit +%%LanguageLevel: 2 +%%Pages: 1 +%%BoundingBox: 0 0 300 17 +%%EndComments +%%BeginProlog +%%BeginFile: cg-pdf.ps +%%Copyright: © 1985–2020 PerkinElmer Informatics, Inc. +%%Copyright: All Rights Reserved. +currentpacking true setpacking +/cg_md 141 dict def +cg_md begin +/L3? languagelevel 3 ge def +/bd{bind def}bind def +/ld{load def}bd +/xs{exch store}bd +/xd{exch def}bd +/cmmtx matrix def +mark +/sc/setcolor +/scs/setcolorspace +/dr/defineresource +/fr/findresource +/T/true +/F/false +/d/setdash +/w/setlinewidth +/J/setlinecap +/j/setlinejoin +/M/setmiterlimit +/i/setflat +/rc/rectclip +/rf/rectfill +/rs/rectstroke +/f/fill +/f*/eofill +/sf/selectfont +/s/show +%/as/ashow +/xS/xshow +/yS/yshow +/xyS/xyshow +/S/stroke +/m/moveto +/l/lineto +/c/curveto +/h/closepath +/n/newpath +/q/gsave +/Q/grestore +counttomark 2 idiv +%dup (number of ld's = )print == flush % *** how many +{ld}repeat pop +/SC{ % CSname + /ColorSpace fr scs +}bd +/sopr /setoverprint where{pop/setoverprint}{/pop}ifelse ld +/soprm /setoverprintmode where{pop/setoverprintmode}{/pop}ifelse ld +/cgmtx matrix def +/sdmtx{cgmtx currentmatrix pop}bd +/CM {cgmtx setmatrix}bd % pop the ctm: our gstate ctm on host is now identity +/cm {cmmtx astore CM concat}bd % reset the matrix and then concat +/W{clip newpath}bd +/W*{eoclip newpath}bd + +statusdict begin product end dup (HP) anchorsearch{ + pop pop pop % pop off the search results + true +}{ + pop % previous search result + (hp) anchorsearch{ + pop pop true + }{ + pop false + }ifelse +}ifelse + +{ % HP is the product: we use this method of stroking because of a bug in their clone printers with certain T3 fonts + { + { % charCode Wx Wy + pop pop % charCode + (0)dup 0 4 -1 roll put + F charpath + }cshow + } +}{ + {F charpath} +}ifelse +/cply exch bd +/cps {cply stroke}bd +/pgsave 0 def +/bp{/pgsave save store}bd +/ep{pgsave restore showpage}def % dont' bind +/re{4 2 roll m 1 index 0 rlineto 0 exch rlineto neg 0 rlineto h}bd + +/scrdict 10 dict def +/scrmtx matrix def +/patarray 0 def +/createpat{patarray 3 1 roll put}bd +/makepat{ +scrmtx astore pop +gsave +initgraphics +CM +patarray exch get +scrmtx +makepattern +grestore +setpattern +}bd + +/cg_BeginEPSF{ + userdict save/cg_b4_Inc_state exch put + userdict/cg_endepsf/cg_EndEPSF load put + count userdict/cg_op_count 3 -1 roll put + countdictstack dup array dictstack userdict/cg_dict_array 3 -1 roll put + 3 sub{end}repeat + /showpage {} def + 0 setgray 0 setlinecap 1 setlinewidth 0 setlinejoin + 10 setmiterlimit [] 0 setdash newpath + false setstrokeadjust false setoverprint % don't use F +}bd +/cg_EndEPSF{ + countdictstack 3 sub { end } repeat + cg_dict_array 3 1 index length 3 sub getinterval + {begin}forall + count userdict/cg_op_count get sub{pop}repeat + userdict/cg_b4_Inc_state get restore + F setpacking +}bd + +/cg_biproc{currentfile/RunLengthDecode filter}bd +/cg_aiproc{currentfile/ASCII85Decode filter/RunLengthDecode filter}bd +/ImageDataSource 0 def +L3?{ + /cg_mibiproc{pop pop/ImageDataSource{cg_biproc}def}bd + /cg_miaiproc{pop pop/ImageDataSource{cg_aiproc}def}bd +}{ + /ImageBandMask 0 def + /ImageBandData 0 def + /cg_mibiproc{ + string/ImageBandMask xs + string/ImageBandData xs + /ImageDataSource{[currentfile/RunLengthDecode filter dup ImageBandMask/readstring cvx + /pop cvx dup ImageBandData/readstring cvx/pop cvx]cvx bind}bd + }bd + /cg_miaiproc{ + string/ImageBandMask xs + string/ImageBandData xs + /ImageDataSource{[currentfile/ASCII85Decode filter/RunLengthDecode filter + dup ImageBandMask/readstring cvx + /pop cvx dup ImageBandData/readstring cvx/pop cvx]cvx bind}bd + }bd +}ifelse +/imsave 0 def +/BI{save/imsave xd mark}bd +/EI{imsave restore}bd +/ID{ +counttomark 2 idiv +dup 2 add % leave room for imagetype and imagematrix +dict begin +{def} repeat +pop % remove mark +/ImageType 1 def +/ImageMatrix[Width 0 0 Height neg 0 Height]def +currentdict dup/ImageMask known{ImageMask}{F}ifelse exch +% currentdict on stack +L3?{ + dup/MaskedImage known + { + pop + << + /ImageType 3 + /InterleaveType 2 + /DataDict currentdict + /MaskDict + << /ImageType 1 + /Width Width + /Height Height + /ImageMatrix ImageMatrix + /BitsPerComponent 1 + /Decode [0 1] + currentdict/Interpolate known + {/Interpolate Interpolate}if + >> + >> + }if +}if +exch +{imagemask}{image}ifelse +end % pop imagedict from dict stack +}bd + +/cguidfix{statusdict begin mark version end +{cvr}stopped{cleartomark 0}{exch pop}ifelse +2012 lt{dup findfont dup length dict begin +{1 index/FID ne 2 index/UniqueID ne and +{def} {pop pop} ifelse}forall +currentdict end definefont pop +}{pop}ifelse +}bd +/t_array 0 def +/t_i 0 def +/t_c 1 string def +/x_proc{ % x y + exch t_array t_i get add exch moveto + /t_i t_i 1 add store +}bd +/y_proc{ % x y + t_array t_i get add moveto + /t_i t_i 1 add store +}bd +/xy_proc{ + % x y + t_array t_i 2 copy 1 add get 3 1 roll get + 4 -1 roll add 3 1 roll add moveto + /t_i t_i 2 add store +}bd +/sop 0 def % don't bind sop +/cp_proc/x_proc ld % default moveto proc is for xwidths only +/base_charpath % string array +{ + /t_array xs + /t_i 0 def + { % char + t_c 0 3 -1 roll put + currentpoint + t_c cply sop + cp_proc + }forall + /t_array 0 def +}bd +/sop/stroke ld % default sop is stroke. Done here so we don't bind in /base_charpath + +% default sop is stroke +/nop{}def +/xsp/base_charpath ld +/ysp{/cp_proc/y_proc ld base_charpath/cp_proc/x_proc ld}bd +/xysp{/cp_proc/xy_proc ld base_charpath/cp_proc/x_proc ld}bd +/xmp{/sop/nop ld /cp_proc/x_proc ld base_charpath/sop/stroke ld}bd +/ymp{/sop/nop ld /cp_proc/y_proc ld base_charpath/sop/stroke ld}bd +/xymp{/sop/nop ld /cp_proc/xy_proc ld base_charpath/sop/stroke ld}bd +/refnt{ % newname encoding fontname +findfont dup length dict copy dup +/Encoding 4 -1 roll put +definefont pop +}bd +/renmfont{ % newname fontname +findfont dup length dict copy definefont pop +}bd + +L3? dup dup{save exch}if + +% languagelevel2 ONLY code goes here + +/Range 0 def +/DataSource 0 def +/val 0 def +/nRange 0 def +/mulRange 0 def +/d0 0 def +/r0 0 def +/di 0 def +/ri 0 def +/a0 0 def +/a1 0 def +/r1 0 def +/r2 0 def +/dx 0 def +/Nsteps 0 def +/sh3tp 0 def +/ymax 0 def +/ymin 0 def +/xmax 0 def +/xmin 0 def + +/setupFunEval % funDict -- % this calculates and sets up a function dict for evaulation. +{ + begin + /nRange Range length 2 idiv store + /mulRange % precompute the range data needed to map a sample value from the table to a range value + % this data looks like [ range0mul range0min range1mul range1min ... rangeN-1mul rangeN-1min ] + [ + 0 1 nRange 1 sub + { % index + 2 mul/nDim2 xd % 2*dimension# we are dealing with + Range nDim2 get % ymin + Range nDim2 1 add get % ymin ymax + 1 index sub % ymin (ymax-ymin) + % xmin = 0, xmax = 255 (2^bitspersample - 1) + 255 div % ymin (ymax-ymin)/(xmax - xmin) + exch % (ymax-ymin)/(xmax - xmin) ymin + }for + ]store + end +}bd + +/FunEval % val1 fundict -> comp1 comp2 ... compN +{ + begin + % the value passed in is the base index into the table + nRange mul /val xd % compute the actual index to the table + % since there are nRange entries per base index + 0 1 nRange 1 sub + { + dup 2 mul/nDim2 xd % dim + val % base value to use to do our lookup + add DataSource exch get % lookedupval + mulRange nDim2 get mul % lookedupval*(ymax-ymin)/(xmax-xmin) + mulRange nDim2 1 add get % lookedupval*(ymax-ymin)/(xmax-xmin) ymin + add % interpolated result + }for % comp1 comp2 ... compN + end +}bd + +/max % a b -> max(a, b) +{ + 2 copy lt + {exch pop}{pop}ifelse +}bd + +/sh2 +{ % emulation of shading type 2. Assumes shading dictionary is top dictionary on the dict stack + /Coords load aload pop % x0 y0 x1 y1 + 3 index 3 index translate % origin is now at beginning point of shading + % x0 y0 x1 y1 + 3 -1 roll sub % x0 x1 y1-y0 + 3 1 roll exch % y1-y0 x1 x0 + sub % y1-y0 x1-x0 + 2 copy + dup mul exch dup mul add sqrt % length of segment between two points + dup + scale + atan % atan (dy/dx) + %dup (rotation angle = )print == + rotate % now line between 0,0 and 1,0 is the line perpendicular to which the axial lines are drawn + + /Function load setupFunEval % may need to setup function dictionary by calling setupFunEval + + % this is now specific to axial shadings. Compute the maximum bounds to fill + clippath {pathbbox}stopped {0 0 0 0}if newpath % x0 y0 x1 y1 + /ymax xs + /xmax xs + /ymin xs + /xmin xs + currentdict/Extend known + { + /Extend load 0 get + { + 0/Function load FunEval sc % evaluate the function to get a color and set it + xmin ymin xmin abs ymax ymin sub rectfill + }if + }if + % paint the rects. The sampling frequency is that of our table + /Nsteps/Function load/Size get 0 get 1 sub store + /dx 1 Nsteps div store + gsave + /di ymax ymin sub store + /Function load + % loop Nsteps + 1 times, incrementing the index by 1 each time + 0 1 Nsteps + { + 1 index FunEval sc + 0 ymin dx di rectfill + dx 0 translate + }for + pop % pop our function + grestore % origin is back to start point + currentdict/Extend known + { + /Extend load 1 get + { + Nsteps/Function load FunEval sc % last element + 1 ymin xmax 1 sub abs ymax ymin sub rectfill + }if + }if +}bd + +/shp % this paints our shape for shading type 3 +{ % x1 r1 x0 r0 - + 4 copy + + % fill interior arc + dup 0 gt{ + 0 exch a1 a0 arc + }{ + pop 0 moveto + }ifelse + + dup 0 gt{ + 0 exch a0 a1 arcn + }{ + pop 0 lineto + }ifelse + + fill + + % fill exterior arc + dup 0 gt{ + 0 exch a0 a1 arc + }{ + pop 0 moveto + }ifelse + + dup 0 gt{ + 0 exch a1 a0 arcn + }{ + pop 0 lineto + }ifelse + + fill +}bd + +/calcmaxs +{ % calculate maximum distance vector from origin to corner points + % of bbox + xmin dup mul ymin dup mul add sqrt % (xmin2 + ymin2) + xmax dup mul ymin dup mul add sqrt % (xmax2 + ymin2) + xmin dup mul ymax dup mul add sqrt % (xmin2 + ymax2) + xmax dup mul ymax dup mul add sqrt % (xmax2 + ymax2) + max max max % maximum value +}bd + +/sh3 +{ % emulation of shading type 3. Assumes shading dictionary is top dictionary on the dict stack + /Coords load aload pop % x0 y0 r1 x1 y1 r2 + 5 index 5 index translate % origin is now at first circle origin + 3 -1 roll 6 -1 roll sub % y0 r1 y1 r2 dx + 3 -1 roll 5 -1 roll sub % r1 r2 dx dy + 2 copy dup mul exch dup mul add sqrt + /dx xs % r1 r2 dx dy + 2 copy 0 ne exch 0 ne or + { + % r1 r2 dx dy + exch atan rotate % we are now rotated so dy is zero and positive values of dx move us as expected + }{ + pop pop + }ifelse + % r1 r2 + /r2 xs + /r1 xs + /Function load + dup/Size get 0 get 1 sub % this is the size of our table minus 1 + /Nsteps xs % at some point we should optimize this better so NSteps is based on needed steps for the device + setupFunEval % may need to setup function dictionary by calling setupFunEval + % determine the case: + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: r1 = r2 + % case 3: r1 != r2 + dx r2 add r1 lt{ + % circle 2 inside of circle 1 + 0 + }{ + dx r1 add r2 le + { % circle 1 inside of circle 2 + 1 + }{ % circles don't contain each other + r1 r2 eq + { % equal + 2 + }{ % r1 != r2 + 3 + }ifelse + }ifelse + }ifelse + /sh3tp xs % sh3tp has the number of our different cases + clippath {pathbbox}stopped {0 0 0 0}if + newpath % x0 y0 x1 y1 + /ymax xs + /xmax xs + /ymin xs + /xmin xs + + % Arc angle atan( sqrt((dx*dx + dy*dy) - dr*dr), dr) + dx dup mul r2 r1 sub dup mul sub dup 0 gt + { + sqrt r2 r1 sub atan + /a0 exch 180 exch sub store + /a1 a0 neg store + }{ + pop + /a0 0 store + /a1 360 store + }ifelse + + currentdict/Extend known + { + /Extend load 0 get r1 0 gt and % no need to extend if the radius of the first end is 0 + { + 0/Function load FunEval sc % evaluate the function to get a color and set it + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: circles don't contain each other and r1 == r2 + % case 3: circles don't contain each other and r1 != r2 + { + { % case 0 + dx 0 r1 360 0 arcn + xmin ymin moveto + xmax ymin lineto + xmax ymax lineto + xmin ymax lineto + xmin ymin lineto + eofill % for the bigger radius we fill everything except our circle + } + { % case 1 + r1 0 gt{0 0 r1 0 360 arc fill}if + } + { % case 2 + % r1 == r2, extend 0 + % r3 = r, x3 = -(abs(minx) + r), x1 = 0 + + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 xmin abs r1 add neg r1 shp + } + { % case 3 + % no containment, r1 != r2 + + r2 r1 gt{ % the endpoint we are drawing is that with a circle of zero radius + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 + r1 neg r2 r1 sub div dx mul % this is point of beginning circle + 0 % point of ending circle + shp % takes x(i+1) r(i+1) x(i) r(i) + }{ % the first circle is the bigger of the two + % we find a circle on our line which is outside the bbox in the + % negative direction + % x(i+1) r(i+1) x(i) r(i) shp + 0 r1 calcmaxs % 0 r1 maxs + dup + % calculating xs: (-(maxs+r2)*x2)/(x2-(r1-r2)) + r2 add dx mul dx r1 r2 sub sub div + neg % maxs xs' + exch 1 index % xs' maxs xs' + abs exch sub + shp + }ifelse + } + }sh3tp get exec % execute the extend at beginning proc for our shading type + }if + }if + + % now do the shading + /d0 0 store + /r0 r1 store + /di dx Nsteps div store + /ri r2 r1 sub Nsteps div store + /Function load + 0 1 Nsteps + { % function t(i) + 1 index FunEval sc + d0 di add r0 ri add d0 r0 shp + { + % fill interior arc + d0 0 r0 a1 a0 arc + d0 di add 0 r0 ri add a0 a1 arcn + fill + + % fill exterior arc + d0 0 r0 a0 a1 arc + d0 di add 0 r0 ri add a1 a0 arcn + fill + }pop + + % advance to next + /d0 d0 di add store + /r0 r0 ri add store + }for + pop % pop our function dict + + % handle Extend + currentdict/Extend known + { + /Extend load 1 get r2 0 gt and % no need to extend if the radius of the last end is 0 + { + Nsteps/Function load FunEval sc % last element + % case 0: circle1 inside circle2 + % case 1: circle 2 inside circle 1 + % case 2: circles don't contain each other and r1 == r2 + % case 3: circles don't contain each other and r1 != r2 + { + { + dx 0 r2 0 360 arc fill + } + { + dx 0 r2 360 0 arcn + xmin ymin moveto + xmax ymin lineto + xmax ymax lineto + xmin ymax lineto + xmin ymin lineto + eofill % for the bigger radius we fill everything except our circle + } + { % r1 == r2, extend 1 + % r3 = r, x3 = (abs(xmax) + r), x1 = dx + % x(i+1) r(i+1) x(i) r(i) shp + xmax abs r1 add r1 dx r1 shp + } + { % no containment, r1 != r2 + + r2 r1 gt{ + % we find a circle on our line which is outside the bbox in the + % positive direction + % x(i+1) r(i+1) x(i) r(i) shp + calcmaxs dup % maxs maxs + % calculating xs: ((maxs+r1)*x2)/(x2-(r2-r1)) + r1 add dx mul dx r2 r1 sub sub div % maxs xs + exch 1 index % xs maxs xs + exch sub + dx r2 + shp + }{ % the endpoint we are drawing is that with a circle of zero radius + % x(i+1) r(i+1) x(i) r(i) shp + r1 neg r2 r1 sub div dx mul % this is point of ending circle + 0 % radius of ending circle + dx % point of starting circle + r2 % radius of starting circle + shp + }ifelse + } + } + sh3tp get exec % execute the extend at end proc for our shading type + }if + }if +}bd +/sh % emulation of shfill operator for type 2 and type 3 shadings based on type 0 functions +{ % shadingDict -- + begin + /ShadingType load dup dup 2 eq exch 3 eq or + { % shadingtype + gsave + newpath + /ColorSpace load scs + currentdict/BBox known + { + /BBox load aload pop % llx lly urx ury + 2 index sub % llx lly urx ury-lly + 3 index % llx lly urx ury-lly llx + 3 -1 roll exch sub + exch rectclip + }if + 2 eq + {sh2}{sh3}ifelse + grestore + }{ + % shadingtype + pop + (DEBUG: shading type unimplemented\n)print flush + }ifelse + end +}bd + +% end of language level 2 ONLY code + +{restore}if not dup{save exch}if +% languagelevel3 ONLY code goes here + L3?{ % we do these loads conditionally or else they will fail on a level 2 printer + /sh/shfill ld + /csq/clipsave ld + /csQ/cliprestore ld + }if +{restore}if + +%currentdict dup maxlength exch length sub (number of extra slots in md = )print == flush 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6.9579315 m +208.87407 7.9579315 l +225.0955 7.9579315 l +225.0955 6.9579315 l +208.87407 6.9579315 l +h +f +ep +end +%%Trailer +%%EOF diff --git a/input/kinetics/families/Ketoenol/training/dictionary.txt b/input/kinetics/families/Ketoenol/training/dictionary.txt new file mode 100644 index 0000000000..32ed26d741 --- /dev/null +++ b/input/kinetics/families/Ketoenol/training/dictionary.txt @@ -0,0 +1,364 @@ +C2H4O +1 *3 O u0 p2 c0 {2,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *4 H u0 p0 c0 {1,S} + +C2H4O-2 +1 *3 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C4H8O +1 *3 O u0 p2 c0 {4,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +5 *1 C u0 p0 c0 {4,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *4 H u0 p0 c0 {1,S} + +C4H8O-2 +1 *3 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *4 H u0 p0 c0 {4,S} + +CH2OS +1 *1 S u0 p2 c0 {3,D} +2 *3 O u0 p2 c0 {3,S} {5,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 *4 H u0 p0 c0 {2,S} + +CH2OS-2 +1 *1 S u0 p2 c0 {3,S} {5,S} +2 *3 O u0 p2 c0 {3,D} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *4 H u0 p0 c0 {1,S} + +C2H4OS +1 *1 S u0 p2 c0 {4,D} +2 *3 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {2,S} + +C2H4OS-2 +1 *1 S u0 p2 c0 {4,S} {8,S} +2 *3 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {1,S} + +C3H6OS +1 *1 S u0 p2 c0 {5,D} +2 *3 O u0 p2 c0 {5,S} {11,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *4 H u0 p0 c0 {2,S} + +C3H6OS-2 +1 *1 S u0 p2 c0 {5,S} {11,S} +2 *3 O u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 *4 H u0 p0 c0 {1,S} + +C2H4N2O2 +1 *3 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *1 N u0 p1 c0 {5,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {2,D} {4,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 *4 H u0 p0 c0 {1,S} + +C2H4N2O2-2 +1 *3 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {10,S} +7 *4 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C2H4N2O2-3 +1 *3 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 *1 N u0 p1 c0 {5,D} {9,S} +5 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {2,D} {3,S} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 *4 H u0 p0 c0 {1,S} + +C2H4N2O2-4 +1 *3 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 *1 N u0 p1 c0 {5,S} {9,S} {10,S} +5 *2 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 *4 H u0 p0 c0 {4,S} + +C2H4N2O2-5 +1 *3 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *1 N u0 p1 c0 {5,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 *4 H u0 p0 c0 {1,S} + +C2H4N2O2-6 +1 O u0 p2 c0 {5,D} +2 *3 O u0 p2 c0 {6,D} +3 *1 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,D} {3,S} {10,S} +7 *4 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} + +C2H4N2O2-7 +1 O u0 p2 c0 {5,S} {6,S} +2 *3 O u0 p2 c0 {5,S} {8,S} +3 *1 N u0 p1 c0 {5,D} {9,S} +4 N u0 p1 c0 {6,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 *4 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C2H4N2O2-8 +1 O u0 p2 c0 {5,S} {6,S} +2 *3 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {5,S} {8,S} {9,S} +4 N u0 p1 c0 {6,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 *4 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H3NO +1 *3 O u0 p2 c0 {3,S} {7,S} +2 *1 N u0 p1 c0 {3,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {5,S} + +C3H3NO-2 +1 *3 O u0 p2 c0 {3,D} +2 *1 N u0 p1 c0 {3,S} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} + +C3H6N2O +1 *3 O u0 p2 c0 {6,S} {11,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 *1 N u0 p1 c0 {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} + +C3H6N2O-2 +1 *3 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 *1 N u0 p1 c0 {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 *4 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} + +C2H5N3O +1 *3 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 *1 N u0 p1 c0 {5,D} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 *4 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C2H5N3O-2 +1 *3 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 *1 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 *4 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C2H3NO2 +1 *3 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {4,D} {5,S} +4 *2 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 *4 H u0 p0 c0 {1,S} + +C2H3NO2-2 +1 *3 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 *1 N u0 p1 c0 {4,S} {5,S} {6,S} +4 *2 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 *4 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} + +C2H4N2O2-9 +1 *3 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *1 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} + +C2H4N2O2-10 +1 *3 O u0 p2 c0 {6,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 *1 N u0 p1 c0 {6,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 *2 C u0 p0 c0 {1,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C2H4N2O +1 *3 O u0 p2 c0 {5,S} {9,S} +2 *1 N u0 p1 c0 {4,S} {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 *2 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 *4 H u0 p0 c0 {1,S} + +C2H4N2O-2 +1 *3 O u0 p2 c0 {5,D} +2 *1 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 *2 C u0 p0 c0 {1,D} {2,S} {8,S} +6 *4 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} + +CH4N2O +1 *3 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 *1 N u0 p1 c0 {4,D} {7,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {1,S} + +CH4N2O-2 +1 *3 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 *1 N u0 p1 c0 {4,S} {7,S} {8,S} +4 *2 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *4 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Ketoenol/training/reactions.py b/input/kinetics/families/Ketoenol/training/reactions.py new file mode 100644 index 0000000000..ac79d82b5c --- /dev/null +++ b/input/kinetics/families/Ketoenol/training/reactions.py @@ -0,0 +1,274 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Ketoenol/training" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ +Put kinetic parameters for specific reactions in this file to use as a +training set for generating rate rules to populate this kinetics family. +""" +entry( + index = 0, + label = "C2H4O <=> C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(100000,'s^-1'), n=2, Ea=(209.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), + rank = 0, + shortDesc = """A. G. Vandeputte, general rate""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROSR;R1_doublebond;R2_doublebond;R_O +""", +) + +entry( + index = 1, + label = "C4H8O <=> C4H8O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(205000,'s^-1'), n=2.37, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """A. G. Vandeputte, CBS-QB3, HO""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_CsC;R_O_H +""", +) + +entry( + index = 2, + label = "C2H4O <=> C2H4O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7040,'s^-1'), n=2.66, Ea=(204.179,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1500,'K')), + rank = 10, + shortDesc = """A. G. Vandeputte, BMK/cbsb7, HO""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_CH2;R2_doublebond_H;R_O_H +""", +) + +entry( + index = 3, + label = "CH2OS <=> CH2OS-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(52,'s^-1'), n=3.26, Ea=(83.5545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_H;R_O_H +""", +) + +entry( + index = 4, + label = "C2H4OS <=> C2H4OS-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(104,'s^-1'), n=3.21, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH3;R_O_H +""", +) + +entry( + index = 5, + label = "C3H6OS <=> C3H6OS-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(87.5,'s^-1'), n=3.23, Ea=(82.0482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), + rank = 6, + shortDesc = """calculated by CAC, CCSD(T)/vtz f12""", + longDesc = +""" +Converted to training reaction from rate rule: R_ROR;R1_doublebond_S;R2_doublebond_CH2CH3;R_O_H +""", +) + +entry( + index = 6, + label = "C2H4N2O2 <=> C2H4N2O2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.00037e+12,'s^-1'), n=0.391734, Ea=(94.5149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 1.18377, dn = +|- 0.0223855, dEa = +|- 0.115431 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001084 <=> r001084 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 7, + label = "C2H4N2O2-3 <=> C2H4N2O2-4", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.26244e-13,'s^-1'), n=7.34559, Ea=(70.152,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 109.399, dn = +|- 0.62298, dEa = +|- 3.21241 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001085 <=> r001084 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 8, + label = "C2H4N2O2-5 <=> C2H4N2O2-6", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.63498e-12,'s^-1'), n=7.20509, Ea=(79.6963,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 110.489, dn = +|- 0.624295, dEa = +|- 3.21919 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001089 <=> r001084 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 9, + label = "C2H4N2O2-7 <=> C2H4N2O2-8", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.40253e-13,'s^-1'), n=7.701, Ea=(72.7924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 138.963, dn = +|- 0.65472, dEa = +|- 3.37608 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p001691 <=> r001691 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 10, + label = "C3H3NO <=> C3H3NO-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(7.48602e-15,'s^-1'), n=8.00071, Ea=(73.8737,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 162.648, dn = +|- 0.675603, dEa = +|- 3.48376 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003183 <=> r003183 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 11, + label = "C3H6N2O <=> C3H6N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.47903e-12,'s^-1'), n=7.22226, Ea=(73.9821,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 103.905, dn = +|- 0.616142, dEa = +|- 3.17715 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p003454 <=> r003454 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 12, + label = "C2H5N3O <=> C2H5N3O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.70268e-12,'s^-1'), n=7.27027, Ea=(68.0463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 100.019, dn = +|- 0.611086, dEa = +|- 3.15108 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p004749 <=> r004749 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 13, + label = "C2H3NO2 <=> C2H3NO2-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.18181e-12,'s^-1'), n=7.01339, Ea=(72.1949,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 88.831, dn = +|- 0.595345, dEa = +|- 3.06991 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005032 <=> r005032 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 14, + label = "C2H4N2O2-9 <=> C2H4N2O2-10", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.24517e-15,'s^-1'), n=8.2595, Ea=(75.0964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 203.941, dn = +|- 0.705623, dEa = +|- 3.63856 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005432 <=> r005432 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 15, + label = "C2H4N2O <=> C2H4N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.13103e-12,'s^-1'), n=7.21352, Ea=(75.026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 104.624, dn = +|- 0.617057, dEa = +|- 3.18187 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005588 <=> r005588 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + +entry( + index = 16, + label = "CH4N2O <=> CH4N2O-2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.67535e-10,'s^-1'), n=6.6431, Ea=(72.3053,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Fitted to 50 data points; dA = *|/ 68.373, dn = +|- 0.560612, dEa = +|- 2.89081 kJ/mol"""), + rank = 4, + shortDesc = """CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP""", + longDesc = +""" +Original entry: p005826 <=> r005826 +Calculated by Kevin Spiekermann +opt, freq: wB97X-D3/def2-TZVP +sp: CCSD(T)-F12a/cc-pVDZ-F12 +Systematic conformer search was done with ACS +""", +) + diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index af0d4f4974..0290a839d6 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -57,6 +57,7 @@ '1,2_NH3_elimination', '1,3_NH3_elimination', 'Retroene', + 'Ketoenol', } # Families for pyrolysis of C/H systems diff --git a/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py b/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py new file mode 100644 index 0000000000..64aa5aa44f --- /dev/null +++ b/input/thermo/libraries/Spiekermann_refining_elementary_reactions.py @@ -0,0 +1,1252 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Spiekermann_refining_elementary_reactions" +shortDesc = "Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann." +longDesc = """ +This library is made by Kevin Spiekermann and contains the thermochemistry for a subset of the species from +Spiekermann, K. A.; Pattanaik, L.; Green, W. H. +Refining elementary reactions with a highly accurate quantum method. +Sci. data. (In preparation) + +This published work reports nearly 12,000 reactions, with about 1,500 reactions matching RMG templates. +The species included in this file represent a subset of the species participating in these RMG reactions. +All species were calculated with multiplicity 1 and charge 0 using CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP i.e. +Optimization and frequency calculations were done at wB97X-D3/def2-TZVP with QChem. +High level single point calculations were done with CCSD(T)-F12a/cc-pVDZ-F12 with MOLPRO. + +Many of the geometry optimizations and frequency calculations were originally done by Grambow et al. in +Grambow, C. A., Pattanaik, L. & Green, W. H. +Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. +Sci. data 7, 1–8 (2020). +https://www.nature.com/articles/s41597-020-0460-4 + +Note that neither the published work from Spiekermann et al. nor from Grambow et al. included a systematic conformer search. +Here, a thorough conformer search was done for all species included in this file, so many values are an improvement from those in the originally published work. +If the species has rotatable bonds, a conformer search was done with the Automated Conformer Search (ACS) software developed by Oscar Wu and Xiaorui Dong and modified by Kevin Spiekermann (qchem branch). +The lowest energy conformer was then used when calculating thermochemistry values. +Although transition states are not included in this file, a conformer search was done on the TS as well since this is relevant for the kinetics of the training reactions added to the corresponding reaction families. +Species were chosen so that ring conformers did not need to be explored i.e. any rings present in a species are planar (either aromatic or 3-membered). +The relevant settings in ACS were: +n_point_each_torsion: 30 +n_rotors_to_couple: 2 +vdw_collision_threshold: 0.3 + +The frequency scaling factor at ωB97X-D3/def2-TZVP was calculated as 0.984 using the method from Alecu et al. (https://pubs.acs.org/doi/abs/10.1021/ct100326h) +It was added to RMG-database in PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459/commits/e2e93fb51dad93fa9d8271209cfbb50641a84c58 + +All values include atom energy corrections, which were fit to the single point energies of experimental geometries for 16 small molecules (no geometry optimization was performed). +The ωB97X-D3/def2-TZVP AEC values were added in RMG-database PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459 +The CCSD(T)-F12a/cc-pVDZ-F12 AEC values were added in RMG-database PR #508: https://github.com/ReactionMechanismGenerator/RMG-database/pull/508 + +All values also include bond additivity corrections. +BACs were fit using about 400 species from our reference set using the procedure from Petersson et al. 1998 (http://aip.scitation.org/doi/10.1063/1.477794) +The ωB97X-D3/def2-TZVP BAC values were added in RMG-database PR #459: https://github.com/ReactionMechanismGenerator/RMG-database/pull/459 +The CCSD(T)-F12a/cc-pVDZ-F12 BAC values were added in RMG-database PR #508: https://github.com/ReactionMechanismGenerator/RMG-database/pull/508 + +Disclaimer: The number of significant figures displayed does not reflect the accuracy of the thermochemistry values. +As described in RMG-database PR #508, after fitting the Petersson BACs, the enthalpy values at the coupled cluster level have an MAE (RMSE) of 0.517 (0.826) kcal/mol relative to our reference set. +As described in the publication from Spiekermann et al., the enthalpy values have an MAE (RMSE) of 0.995 (1.246) kcal/mol relative to an external test set from Pedley: Pedley, J. Thermochemical data and structures of organic compounds, vol. 1 (CRC Press, 1994). +These values are similar to those from other published works: +- Bischoff, F. A., Wolfsegger, S., Tew, D. P. & Klopper, W. Assessment of basis sets for f12 explicitly-correlated molecular electronic-structure methodfs. Mol. Phys. 107, 963–975 (2009). +- Knizia, G., Adler, T. B. & Werner, H.-J. Simplified ccsd (t)-f12 methods: Theory and benchmarks. The J. chemical physics 130, 054104 (2009). +- Adler, T. B., Knizia, G. & Werner, H.-J. A simple and efficient ccsd(t)-f12 approximation (2007). +- Pfeiffer, F., Rauhut, G., Feller, D. & Peterson, K. A. Anharmonic zero point vibrational energies: Tipping the scales in accurate thermochemistry calculations? The J. chemical physics 138, 044311 (2013). +- Shang, Y., Ning, H., Shi, J., Wang, H. & Luo, S.-N. Chemical kinetics of h-abstractions from dimethyl amine by h, ch 3, oh, and ho 2 radicals with multi-structural torsional anharmonicity. Phys. Chem. Chem. Phys. 21, 12685–12696 (2019). +""" +entry( + index = 0, + label = "p001084", + molecule = +""" +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {5,D} {6,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {2,D} {4,S} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90453,0.0068491,0.000125755,-2.92973e-07,2.12971e-10,-45444.2,10.0669], Tmin=(10,'K'), Tmax=(433.425,'K')), + NASAPolynomial(coeffs=[2.09778,0.0367646,-2.36023e-05,7.24527e-09,-8.51275e-13,-45412,15.8381], Tmin=(433.425,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-377.851,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 1, + label = "r001084", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 C u0 p0 c0 {1,D} {3,S} {4,S} +6 C u0 p0 c0 {2,D} {3,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88423,0.00825528,0.000133399,-3.31802e-07,2.52823e-10,-51045.1,10.3937], Tmin=(10,'K'), Tmax=(428.701,'K')), + NASAPolynomial(coeffs=[2.89294,0.0351772,-2.26349e-05,7.00331e-09,-8.2982e-13,-51122.5,12.4424], Tmin=(428.701,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-424.419,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 2, + label = "p001085", + molecule = +""" +1 O u0 p2 c0 {5,S} {10,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {5,D} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {2,D} {3,S} {8,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89676,0.0069668,0.00013048,-3.0221e-07,2.14699e-10,-42491.9,10.4941], Tmin=(10,'K'), Tmax=(458.393,'K')), + NASAPolynomial(coeffs=[2.64332,0.0359324,-2.32967e-05,7.23252e-09,-8.575e-13,-42566.4,13.4975], Tmin=(458.393,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-353.313,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 3, + label = "p001086", + molecule = +""" +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {1,S} {2,D} {3,S} +6 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.66393,0.0292743,-2.15322e-06,-2.1046e-08,1.21524e-11,-42414,10.6522], Tmin=(10,'K'), Tmax=(757.562,'K')), + NASAPolynomial(coeffs=[4.9002,0.0298984,-1.75495e-05,4.96452e-09,-5.43608e-13,-42806.5,3.67671], Tmin=(757.562,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-352.685,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 4, + label = "p001088", + molecule = +""" +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {5,D} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {4,D} +6 C u0 p0 c0 {1,S} {2,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82631,0.0162512,0.000125687,-4.39385e-07,4.659e-10,-38718.2,11.4505], Tmin=(10,'K'), Tmax=(302.995,'K')), + NASAPolynomial(coeffs=[3.20335,0.0354034,-2.32286e-05,7.3043e-09,-8.77305e-13,-38730.7,12.8843], Tmin=(302.995,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-321.895,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 5, + label = "p001089", + molecule = +""" +1 O u0 p2 c0 {6,S} {10,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {5,S} {6,D} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 C u0 p0 c0 {1,S} {4,D} {9,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85067,0.0143143,0.000141804,-5.0958e-07,5.7187e-10,-44659.9,10.5534], Tmin=(10,'K'), Tmax=(279.306,'K')), + NASAPolynomial(coeffs=[3.04532,0.0354442,-2.32093e-05,7.29584e-09,-8.76641e-13,-44652.3,12.7415], Tmin=(279.306,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-371.297,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 6, + label = "p001235", + molecule = +""" +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {4,D} +3 N u0 p1 c0 {5,D} {8,S} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9412,0.00367745,8.97937e-05,-1.83545e-07,1.16062e-10,55343.3,9.94177], Tmin=(10,'K'), Tmax=(504.787,'K')), + NASAPolynomial(coeffs=[2.34563,0.028174,-1.82207e-05,5.62546e-09,-6.6405e-13,55353.3,15.0529], Tmin=(504.787,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (460.132,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 7, + label = "r001235", + molecule = +""" +1 N u0 p1 c0 {4,S} {5,S} {6,S} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 C u0 p0 c0 {1,S} {3,D} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19196,-0.0148682,0.000135852,-2.02053e-07,9.69878e-11,22059.2,7.94616], Tmin=(10,'K'), Tmax=(665.053,'K')), + NASAPolynomial(coeffs=[0.275364,0.0315389,-2.03558e-05,6.19759e-09,-7.1627e-13,22074.8,21.4447], Tmin=(665.053,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (183.426,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 8, + label = "p001691", + molecule = +""" +1 O u0 p2 c0 {5,S} {6,S} +2 O u0 p2 c0 {5,S} {8,S} +3 N u0 p1 c0 {5,D} {9,S} +4 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {1,S} {4,D} {7,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90256,0.00616103,0.000124812,-2.67251e-07,1.74325e-10,-32914,10.7644], Tmin=(10,'K'), Tmax=(502.975,'K')), + NASAPolynomial(coeffs=[2.59734,0.0362399,-2.36378e-05,7.37722e-09,-8.78888e-13,-33031.9,13.6874], Tmin=(502.975,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-273.69,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 9, + label = "r001958", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92559,0.0149988,1.20319e-05,-2.22577e-08,8.39575e-12,-34102,9.23015], Tmin=(10,'K'), Tmax=(1007.89,'K')), + NASAPolynomial(coeffs=[5.16881,0.0201742,-1.07157e-05,2.74036e-09,-2.73287e-13,-34866.1,0.67534], Tmin=(1007.89,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-283.507,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 10, + label = "p001958", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {3,S} {7,S} +5 C u0 p0 c0 {2,D} {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83419,0.0137275,2.22867e-05,-4.30261e-08,2.07116e-11,-42139.6,8.49502], Tmin=(10,'K'), Tmax=(688.898,'K')), + NASAPolynomial(coeffs=[2.66155,0.0257622,-1.52963e-05,4.35569e-09,-4.79311e-13,-42102,12.8153], Tmin=(688.898,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-350.389,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 11, + label = "r002774", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 N u0 p1 c0 {3,S} {4,D} +3 N u0 p1 c0 {2,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.18171,-0.0135628,0.000115446,-1.65192e-07,7.60827e-11,4321.24,7.92826], Tmin=(10,'K'), Tmax=(694.897,'K')), + NASAPolynomial(coeffs=[0.550232,0.0278611,-1.82656e-05,5.58285e-09,-6.44488e-13,4330.5,20.5614], Tmin=(694.897,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (35.9504,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 12, + label = "p002774", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 C u0 p0 c0 {1,D} {2,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87984,0.0117384,2.85566e-05,-5.71836e-08,2.93799e-11,29991.5,9.75096], Tmin=(10,'K'), Tmax=(680.825,'K')), + NASAPolynomial(coeffs=[3.8194,0.0214159,-1.33042e-05,3.91873e-09,-4.42129e-13,29783.7,8.43258], Tmin=(680.825,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (249.351,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 13, + label = "r003183", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.87783,0.00807989,0.000106218,-2.66769e-07,1.94606e-10,2643.25,9.21739], Tmin=(10,'K'), Tmax=(480.43,'K')), + NASAPolynomial(coeffs=[4.97716,0.0228572,-1.46347e-05,4.60813e-09,-5.60578e-13,2261.45,1.84547], Tmin=(480.43,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (21.9533,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 14, + label = "p003183", + molecule = +""" +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p1 c0 {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91038,0.00533575,9.19269e-05,-1.89724e-07,1.1583e-10,8195.7,9.02564], Tmin=(10,'K'), Tmax=(558.847,'K')), + NASAPolynomial(coeffs=[3.92299,0.0256042,-1.71204e-05,5.54909e-09,-6.87347e-13,7876.38,6.1278], Tmin=(558.847,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (68.1082,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 15, + label = "p003454", + molecule = +""" +1 O u0 p2 c0 {6,S} {11,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,S} {2,S} {3,D} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92982,0.00414922,0.00013109,-2.39364e-07,1.36465e-10,-5592.01,11.2179], Tmin=(10,'K'), Tmax=(541.878,'K')), + NASAPolynomial(coeffs=[-0.123429,0.0484905,-3.15733e-05,9.87276e-09,-1.18128e-12,-5364.46,26.3353], Tmin=(541.878,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-46.5227,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 16, + label = "r003454", + molecule = +""" +1 O u0 p2 c0 {6,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91708,0.00519553,0.000141656,-2.84791e-07,1.79102e-10,-13149.5,11.6965], Tmin=(10,'K'), Tmax=(498.878,'K')), + NASAPolynomial(coeffs=[0.943721,0.0454404,-2.86746e-05,8.74058e-09,-1.02535e-12,-13057,21.9276], Tmin=(498.878,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-109.355,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (282.692,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 17, + label = "p004142", + molecule = +""" +1 N u0 p1 c0 {3,S} {4,S} {5,S} +2 N u0 p1 c0 {5,D} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92814,0.00424912,9.85243e-05,-1.8956e-07,1.11209e-10,55412.4,9.7156], Tmin=(10,'K'), Tmax=(554.554,'K')), + NASAPolynomial(coeffs=[2.23392,0.0325191,-2.13545e-05,6.74321e-09,-8.14556e-13,55353.5,14.6652], Tmin=(554.554,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (460.696,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 18, + label = "r004142", + molecule = +""" +1 N u0 p1 c0 {3,S} {5,S} {6,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.21464,-0.0168371,0.000155578,-2.33813e-07,1.13789e-10,11267.3,8.67808], Tmin=(10,'K'), Tmax=(653.143,'K')), + NASAPolynomial(coeffs=[-0.293321,0.0357942,-2.27634e-05,6.87882e-09,-7.92183e-13,11322.5,24.4202], Tmin=(653.143,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (93.6961,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 19, + label = "r004202", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 N u0 p1 c0 {4,D} {5,S} +3 N u0 p1 c0 {1,S} {5,D} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {2,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.18045,-0.0133194,0.000112508,-1.58903e-07,7.22193e-11,7844.5,8.62328], Tmin=(10,'K'), Tmax=(703.312,'K')), + NASAPolynomial(coeffs=[0.444753,0.0279626,-1.82684e-05,5.56371e-09,-6.40191e-13,7874.44,21.8082], Tmin=(703.312,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (65.2464,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (157.975,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 20, + label = "p004749", + molecule = +""" +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 N u0 p1 c0 {5,D} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 C u0 p0 c0 {1,S} {2,S} {3,D} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89437,0.00667872,0.000136356,-2.91615e-07,1.90382e-10,-15654.2,10.5049], Tmin=(10,'K'), Tmax=(502.61,'K')), + NASAPolynomial(coeffs=[2.50709,0.0392486,-2.50987e-05,7.7663e-09,-9.23056e-13,-15786.7,13.5381], Tmin=(502.61,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-130.186,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 21, + label = "r004749", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {5,S} {6,S} {7,S} +3 N u0 p1 c0 {5,S} {9,S} {10,S} +4 N u0 p1 c0 {6,D} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {2,S} {4,D} {8,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88963,0.0071797,0.000140299,-3.13164e-07,2.13624e-10,-24203.6,10.4972], Tmin=(10,'K'), Tmax=(481.856,'K')), + NASAPolynomial(coeffs=[2.70714,0.0385412,-2.4398e-05,7.49517e-09,-8.86622e-13,-24339.8,12.7432], Tmin=(481.856,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-201.264,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 22, + label = "p005032", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {6,S} +5 C u0 p0 c0 {2,D} {3,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85265,0.0142526,1.9194e-05,-3.6021e-08,1.58841e-11,-35075.3,9.93557], Tmin=(10,'K'), Tmax=(801.355,'K')), + NASAPolynomial(coeffs=[3.49583,0.0239762,-1.38743e-05,3.85765e-09,-4.15466e-13,-35273.1,9.9868], Tmin=(801.355,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-291.638,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 23, + label = "p005432", + molecule = +""" +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {6,D} {10,S} +5 C u0 p0 c0 {2,D} {3,S} {6,S} +6 C u0 p0 c0 {1,S} {4,D} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86738,0.00842115,0.000132184,-3.01176e-07,2.03049e-10,-44204.8,10.5243], Tmin=(10,'K'), Tmax=(507.624,'K')), + NASAPolynomial(coeffs=[4.18501,0.0332134,-2.17311e-05,6.88788e-09,-8.36332e-13,-44588.7,5.74335], Tmin=(507.624,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-367.576,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 24, + label = "r005432", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 O u0 p2 c0 {6,D} +3 N u0 p1 c0 {5,S} {7,S} {8,S} +4 N u0 p1 c0 {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,D} {3,S} {6,S} +6 C u0 p0 c0 {2,D} {4,S} {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85473,0.00947281,0.00013695,-3.28904e-07,2.32268e-10,-51635.8,9.66211], Tmin=(10,'K'), Tmax=(489.046,'K')), + NASAPolynomial(coeffs=[4.61323,0.0320794,-2.07566e-05,6.54296e-09,-7.9293e-13,-52054.5,3.0229], Tmin=(489.046,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-429.357,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 25, + label = "r005588", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {9,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86718,0.0122449,3.89079e-05,-6.79101e-08,3.26697e-11,-16154.8,9.29021], Tmin=(10,'K'), Tmax=(683.636,'K')), + NASAPolynomial(coeffs=[2.36025,0.0294686,-1.73287e-05,4.91801e-09,-5.40737e-13,-16145.2,14.5503], Tmin=(683.636,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-134.333,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 26, + label = "p005588", + molecule = +""" +1 O u0 p2 c0 {5,S} {9,S} +2 N u0 p1 c0 {4,S} {5,D} +3 N u0 p1 c0 {4,D} {8,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 C u0 p0 c0 {1,S} {2,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89148,0.00928569,5.89762e-05,-1.09647e-07,6.0365e-11,-9375.62,9.94308], Tmin=(10,'K'), Tmax=(573.894,'K')), + NASAPolynomial(coeffs=[1.97725,0.0308188,-1.87146e-05,5.47283e-09,-6.17596e-13,-9290.8,16.9399], Tmin=(573.894,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-77.9714,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 27, + label = "p005593", + molecule = +""" +1 O u0 p2 c0 {4,S} {5,S} +2 N u0 p1 c0 {4,D} {8,S} +3 N u0 p1 c0 {5,D} {9,S} +4 C u0 p0 c0 {1,S} {2,D} {6,S} +5 C u0 p0 c0 {1,S} {3,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9237,0.0155513,1.84862e-05,-3.04153e-08,1.14421e-11,-6556.28,9.49339], Tmin=(10,'K'), Tmax=(977.812,'K')), + NASAPolynomial(coeffs=[4.65854,0.0243097,-1.29968e-05,3.35413e-09,-3.37727e-13,-7262.4,3.08884], Tmin=(977.812,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-54.4747,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (207.862,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 28, + label = "r005763", + molecule = +""" +1 O u0 p2 c0 {3,S} {5,S} +2 N u0 p1 c0 {4,S} {5,D} +3 C u0 p0 c0 {1,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,S} {2,D} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20556,-0.0156206,0.000135691,-1.97337e-07,9.27042e-11,-6008.9,8.66008], Tmin=(10,'K'), Tmax=(678.476,'K')), + NASAPolynomial(coeffs=[0.00143082,0.0321485,-2.07317e-05,6.29117e-09,-7.24355e-13,-5967.41,23.4134], Tmin=(678.476,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-49.9403,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 29, + label = "p005763", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {2,S} {3,D} {7,S} +5 C u0 p0 c0 {1,D} {2,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92614,0.00459907,9.36823e-05,-1.96966e-07,1.25816e-10,29470.8,9.9431], Tmin=(10,'K'), Tmax=(515.053,'K')), + NASAPolynomial(coeffs=[2.94794,0.0275793,-1.80449e-05,5.63866e-09,-6.73193e-13,29367.5,12.0325], Tmin=(515.053,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (245.011,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 30, + label = "p005826", + molecule = +""" +1 O u0 p2 c0 {4,S} {8,S} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,D} {7,S} +4 C u0 p0 c0 {1,S} {2,S} {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94131,0.00334279,7.65673e-05,-1.40641e-07,7.83088e-11,-24364.4,8.41878], Tmin=(10,'K'), Tmax=(589.47,'K')), + NASAPolynomial(coeffs=[2.60078,0.0263478,-1.73647e-05,5.61951e-09,-6.97619e-13,-24448.1,12.1279], Tmin=(589.47,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-202.604,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 31, + label = "r005826", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {6,S} +3 N u0 p1 c0 {4,S} {7,S} {8,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93687,0.00367548,7.83773e-05,-1.49834e-07,8.6724e-11,-31705,7.74707], Tmin=(10,'K'), Tmax=(571.929,'K')), + NASAPolynomial(coeffs=[2.99134,0.0249769,-1.60134e-05,5.09724e-09,-6.27524e-13,-31837.1,9.6802], Tmin=(571.929,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-263.637,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 32, + label = "r007269", + molecule = +""" +1 N u0 p1 c0 {4,S} {5,S} {9,S} +2 N u0 p1 c0 {4,D} {6,S} +3 N u0 p1 c0 {7,T} +4 C u0 p0 c0 {1,S} {2,D} {7,S} +5 C u0 p0 c0 {1,S} {6,D} {8,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 C u0 p0 c0 {3,T} {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92299,0.00445513,0.000113709,-2.09901e-07,1.18235e-10,27155,10.421], Tmin=(10,'K'), Tmax=(570.325,'K')), + NASAPolynomial(coeffs=[1.20078,0.0409092,-2.78311e-05,8.92399e-09,-1.08345e-12,27183.2,19.55], Tmin=(570.325,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (225.747,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 33, + label = "p007269", + molecule = +""" +1 N u0 p1 c0 {4,S} {5,S} {6,S} +2 N u0 p1 c0 {6,D} {10,S} +3 N u0 p1 c0 {7,T} +4 C u0 p0 c0 {1,S} {5,D} {8,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u0 p0 c0 {1,S} {2,D} {7,S} +7 C u0 p0 c0 {3,T} {6,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81607,0.0130338,0.000148737,-3.98101e-07,3.1032e-10,71581.9,11.9623], Tmin=(10,'K'), Tmax=(442.945,'K')), + NASAPolynomial(coeffs=[4.48889,0.0355277,-2.41865e-05,7.77793e-09,-9.46038e-13,71242,6.10048], Tmin=(442.945,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (595.15,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 34, + label = "p011506", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 N u0 p1 c0 {4,S} {5,S} {8,S} +3 N u0 p1 c0 {6,D} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {6,S} +5 C u0 p0 c0 {2,S} {7,D} {9,S} +6 C u0 p0 c0 {3,D} {4,S} {10,S} +7 C u0 p0 c0 {3,S} {5,D} {11,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.07209,-0.0074976,0.000179242,-3.1687e-07,1.77508e-10,-5051.56,10.5595], Tmin=(10,'K'), Tmax=(572.922,'K')), + NASAPolynomial(coeffs=[0.511206,0.0447269,-2.91311e-05,8.96333e-09,-1.04858e-12,-5092.62,21.836], Tmin=(572.922,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-42.0241,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) + +entry( + index = 35, + label = "r011506", + molecule = +""" +1 O u0 p2 c0 {4,S} {7,S} +2 N u0 p1 c0 {5,D} {6,S} +3 N u0 p1 c0 {4,D} {11,S} +4 C u0 p0 c0 {1,S} {3,D} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {8,S} +6 C u0 p0 c0 {2,S} {7,D} {9,S} +7 C u0 p0 c0 {1,S} {6,D} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93833,0.00353767,0.00012055,-2.1048e-07,1.14013e-10,7208.85,10.3105], Tmin=(10,'K'), Tmax=(565.219,'K')), + NASAPolynomial(coeffs=[-0.717119,0.0490743,-3.37099e-05,1.08778e-08,-1.32602e-12,7534,28.3352], Tmin=(565.219,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (59.9102,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann.""", + longDesc = +""" +Calculated at CCSD(T)-F12a/cc-pVDZ-F12//wB97X-D3/def2-TZVP by Kevin Spiekermann. +""", +) +