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Commit b594e5e

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kblondalChrisBNEU
authored andcommitted
Made bidentate node in groups.py of Surface_Dissociation more specific
1 parent fbdbc4e commit b594e5e

2 files changed

Lines changed: 5 additions & 12 deletions

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input/kinetics/families/Surface_Dissociation/groups.py

Lines changed: 4 additions & 11 deletions
Original file line numberDiff line numberDiff line change
@@ -265,11 +265,11 @@
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entry(
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index = 20,
268-
label = "Bidentate",
268+
label = "C-H_Bidentate",
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group =
270270
"""
271-
1 *1 R!H u0 {2,S} {3,[S,D]} {4,[S,D]}
272-
2 *2 R u0 {1,S}
271+
1 *1 C u0 {2,S} {3,[S,D]} {4,[S,D]}
272+
2 *2 H u0 {1,S}
273273
3 *3 Xo u0 {1,[S,D]}
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4 R!H u0 {1,[S,D]} {5,[S,D,T]}
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5 Xo u0 {4,[S,D,T]}
@@ -286,26 +286,19 @@
286286
L4: CH
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L4: CH2
288288
L4: CH3
289-
L4: Bidentate
289+
L4: C-H_Bidentate
290290
L3: C-O
291291
L4: C-OH
292-
L4: Bidentate
293292
L2: O
294293
L3: O-H
295-
L4: Bidentate
296294
L3: O-C
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L4: O-C=O
298-
L4: Bidentate
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L3: O-N
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L4: O-N=O
301-
L4: Bidentate
302298
L2: N
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L3: N-H2
304-
L4: Bidentate
305300
L3: N-H
306-
L4: Bidentate
307301
L3: N-N
308-
L4: Bidentate
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L1: VacantSite
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"""
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)

input/kinetics/families/Surface_Dissociation/rules.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -35,7 +35,7 @@
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entry(
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index = 2,
38-
label = "Bidentate;VacantSite",
38+
label = "C-H_Bidentate;VacantSite",
3939
kinetics = SurfaceArrheniusBEP(
4040
A = (4.163e15, 'm^2/(mol*s)'),
4141
n = 0.279,

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