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Fixes for accessibility in intra_OH_migration
-Remove atom from Cd_rad_out to prevent it from possibly being over-specified -Remove the Cd atom and change name of Cd_rad_out_C_H, Cd_rad_out_C_ND, Cd_rad_out_C_De to Cd_rad_out_H, Cd_rad_out_ND, and Cd_rad_out_De because they were overspecified -Replaced Cd_rad_out_C with Cd_rad_out_double because it was overspecified 1b2e040
1 parent 2e42afe commit 2a82993

1 file changed

Lines changed: 14 additions & 19 deletions

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  • input/kinetics/families/intra_OH_migration

input/kinetics/families/intra_OH_migration/groups.py

Lines changed: 14 additions & 19 deletions
Original file line numberDiff line numberDiff line change
@@ -250,12 +250,11 @@
250250

251251
entry(
252252
index = 17,
253-
label = "Cd_rad_out_C",
253+
label = "Cd_rad_out_double",
254254
group =
255255
"""
256-
1 *1 Cd u1 {2,D} {3,S}
257-
2 Cd u0 {1,D}
258-
3 R u0 {1,S}
256+
1 *1 [Cd,Cdd] u1 {2,D}
257+
2 Cd u0 {1,D}
259258
""",
260259
kinetics = None,
261260
)
@@ -265,44 +264,40 @@
265264
label = "Cd_rad_out",
266265
group =
267266
"""
268-
1 *1 Cd u1 {2,S}
269-
2 R u0 {1,S}
267+
1 *1 [Cd,Cdd] u1
270268
""",
271269
kinetics = None,
272270
)
273271

274272
entry(
275273
index = 19,
276-
label = "Cd_rad_out_C_H",
274+
label = "Cd_rad_out_H",
277275
group =
278276
"""
279-
1 *1 Cd u1 {2,S} {3,D}
277+
1 *1 Cd u1 {2,S}
280278
2 H u0 {1,S}
281-
3 Cd u0 {1,D}
282279
""",
283280
kinetics = None,
284281
)
285282

286283
entry(
287284
index = 20,
288-
label = "Cd_rad_out_C_ND",
285+
label = "Cd_rad_out_ND",
289286
group =
290287
"""
291-
1 *1 Cd u1 {2,S} {3,D}
288+
1 *1 Cd u1 {2,S}
292289
2 [Cs,O] u0 {1,S}
293-
3 Cd u0 {1,D}
294290
""",
295291
kinetics = None,
296292
)
297293

298294
entry(
299295
index = 21,
300-
label = "Cd_rad_out_C_De",
296+
label = "Cd_rad_out_De",
301297
group =
302298
"""
303-
1 *1 Cd u1 {2,S} {3,D}
299+
1 *1 Cd u1 {2,S}
304300
2 [Cd,Ct,Cb,CO] u0 {1,S}
305-
3 Cd u0 {1,D}
306301
""",
307302
kinetics = None,
308303
)
@@ -494,10 +489,10 @@
494489
L3: R4OOH_DSD
495490
L1: Y_rad_out
496491
L2: Cd_rad_out
497-
L3: Cd_rad_out_C
498-
L4: Cd_rad_out_C_H
499-
L4: Cd_rad_out_C_ND
500-
L4: Cd_rad_out_C_De
492+
L3: Cd_rad_out_double
493+
L3: Cd_rad_out_H
494+
L3: Cd_rad_out_ND
495+
L3: Cd_rad_out_De
501496
L2: C_rad_out_single
502497
L3: C_rad_out_noH
503498
L4: C_rad_out_NonDe

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