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Refit 1,3 sigmatropic rearrangement rate rules
1 parent 638e91a commit 74ffecd

2 files changed

Lines changed: 115 additions & 115 deletions

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‎input/kinetics/families/1,3_sigmatropic_rearrangement/groups.py‎

Lines changed: 53 additions & 53 deletions
Original file line numberDiff line numberDiff line change
@@ -81,7 +81,21 @@
8181

8282
entry(
8383
index = 3,
84-
label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C",
84+
label = "Root_Ext-2R!H-R_5R!H->C_4R!H->N",
85+
group =
86+
"""
87+
1 *2 C u0 {2,S} {3,D}
88+
2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]}
89+
3 *1 R!H u0 {1,D}
90+
4 *4 N u0 r1 {2,S}
91+
5 C ux r1 {2,[S,D,T,B,Q]}
92+
""",
93+
kinetics = None,
94+
)
95+
96+
entry(
97+
index = 4,
98+
label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N",
8599
group =
86100
"""
87101
1 *2 C u0 {2,S} {3,D}
@@ -94,8 +108,8 @@
94108
)
95109

96110
entry(
97-
index = 4,
98-
label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R",
111+
index = 5,
112+
label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_Ext-1R!H-R",
99113
group =
100114
"""
101115
1 *2 C u0 r0 {2,S} {3,D} {6,[S,D,T,B,Q]}
@@ -109,8 +123,8 @@
109123
)
110124

111125
entry(
112-
index = 5,
113-
label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N",
126+
index = 6,
127+
label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_3R!H->N",
114128
group =
115129
"""
116130
1 *2 C u0 {2,S} {3,D}
@@ -123,8 +137,8 @@
123137
)
124138

125139
entry(
126-
index = 6,
127-
label = "Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N",
140+
index = 7,
141+
label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_N-3R!H->N",
128142
group =
129143
"""
130144
1 *2 C u0 {2,S} {3,D}
@@ -136,20 +150,6 @@
136150
kinetics = None,
137151
)
138152

139-
entry(
140-
index = 7,
141-
label = "Root_Ext-2R!H-R_5R!H->C_N-4R!H->C",
142-
group =
143-
"""
144-
1 *2 C u0 {2,S} {3,D}
145-
2 *3 N u0 r1 {1,S} {4,S} {5,[S,D,T,B,Q]}
146-
3 *1 R!H u0 {1,D}
147-
4 *4 N u0 r1 {2,S}
148-
5 C ux r1 {2,[S,D,T,B,Q]}
149-
""",
150-
kinetics = None,
151-
)
152-
153153
entry(
154154
index = 8,
155155
label = "Root_Ext-2R!H-R_N-5R!H->C",
@@ -269,7 +269,7 @@
269269
2 *3 N u0 r1 {1,S} {4,S}
270270
3 *1 N u0 r1 {1,D}
271271
4 *4 C u0 r1 {2,S} {5,D}
272-
5 [I,P,Br,Cl,O,F,N,S,Si] u0 r1 {4,D}
272+
5 [Si,S,N,P,F,I,Br,Cl,O] u0 r1 {4,D}
273273
""",
274274
kinetics = None,
275275
)
@@ -302,7 +302,20 @@
302302

303303
entry(
304304
index = 19,
305-
label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C",
305+
label = "Root_1R!H-inRing_N-2R!H->N_4R!H->N",
306+
group =
307+
"""
308+
1 *2 C u0 r1 {2,S} {3,D}
309+
2 *3 O u0 r1 {1,S} {4,S}
310+
3 *1 N u0 {1,D}
311+
4 *4 N u0 r1 {2,S}
312+
""",
313+
kinetics = None,
314+
)
315+
316+
entry(
317+
index = 20,
318+
label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N",
306319
group =
307320
"""
308321
1 *2 C u0 r1 {2,S} {3,D}
@@ -314,8 +327,8 @@
314327
)
315328

316329
entry(
317-
index = 20,
318-
label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R",
330+
index = 21,
331+
label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-1R!H-R",
319332
group =
320333
"""
321334
1 *2 C u0 r1 {2,S} {3,D} {5,[S,D,T,B,Q]}
@@ -328,8 +341,8 @@
328341
)
329342

330343
entry(
331-
index = 21,
332-
label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C",
344+
index = 22,
345+
label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_5R!H->C",
333346
group =
334347
"""
335348
1 *2 C u0 r1 {2,S} {3,D}
@@ -342,28 +355,15 @@
342355
)
343356

344357
entry(
345-
index = 22,
346-
label = "Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C",
358+
index = 23,
359+
label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_N-5R!H->C",
347360
group =
348361
"""
349362
1 *2 C u0 r1 {2,S} {3,D}
350363
2 *3 O u0 r1 {1,S} {4,S}
351364
3 *1 N u0 r1 {1,D}
352365
4 *4 C u0 r1 {2,S} {5,D}
353-
5 [I,P,Br,Cl,O,F,N,S,Si] u0 r1 {4,D}
354-
""",
355-
kinetics = None,
356-
)
357-
358-
entry(
359-
index = 23,
360-
label = "Root_1R!H-inRing_N-2R!H->N_N-4R!H->C",
361-
group =
362-
"""
363-
1 *2 C u0 r1 {2,S} {3,D}
364-
2 *3 O u0 r1 {1,S} {4,S}
365-
3 *1 N u0 {1,D}
366-
4 *4 N u0 r1 {2,S}
366+
5 [Si,S,N,P,F,I,Br,Cl,O] u0 r1 {4,D}
367367
""",
368368
kinetics = None,
369369
)
@@ -484,11 +484,11 @@
484484
L1: Root
485485
L2: Root_Ext-2R!H-R
486486
L3: Root_Ext-2R!H-R_5R!H->C
487-
L4: Root_Ext-2R!H-R_5R!H->C_4R!H->C
488-
L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_Ext-1R!H-R
489-
L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_3R!H->N
490-
L5: Root_Ext-2R!H-R_5R!H->C_4R!H->C_N-3R!H->N
491-
L4: Root_Ext-2R!H-R_5R!H->C_N-4R!H->C
487+
L4: Root_Ext-2R!H-R_5R!H->C_4R!H->N
488+
L4: Root_Ext-2R!H-R_5R!H->C_N-4R!H->N
489+
L5: Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_Ext-1R!H-R
490+
L5: Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_3R!H->N
491+
L5: Root_Ext-2R!H-R_5R!H->C_N-4R!H->N_N-3R!H->N
492492
L3: Root_Ext-2R!H-R_N-5R!H->C
493493
L4: Root_Ext-2R!H-R_N-5R!H->C_3R!H->N
494494
L4: Root_Ext-2R!H-R_N-5R!H->C_N-3R!H->N
@@ -500,11 +500,11 @@
500500
L5: Root_1R!H-inRing_2R!H->N_3R!H->N_Ext-4R!H-R_N-5R!H->C
501501
L4: Root_1R!H-inRing_2R!H->N_N-3R!H->N
502502
L3: Root_1R!H-inRing_N-2R!H->N
503-
L4: Root_1R!H-inRing_N-2R!H->N_4R!H->C
504-
L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-1R!H-R
505-
L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_5R!H->C
506-
L5: Root_1R!H-inRing_N-2R!H->N_4R!H->C_Ext-4C-R_N-5R!H->C
507-
L4: Root_1R!H-inRing_N-2R!H->N_N-4R!H->C
503+
L4: Root_1R!H-inRing_N-2R!H->N_4R!H->N
504+
L4: Root_1R!H-inRing_N-2R!H->N_N-4R!H->N
505+
L5: Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-1R!H-R
506+
L5: Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_5R!H->C
507+
L5: Root_1R!H-inRing_N-2R!H->N_N-4R!H->N_Ext-4C-R_N-5R!H->C
508508
L2: Root_N-1R!H-inRing
509509
L3: Root_N-1R!H-inRing_Ext-4R!H-R
510510
L4: Root_N-1R!H-inRing_Ext-4R!H-R_2R!H->N

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