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Merge pull request #189 from ReactionMechanismGenerator/FFCM_C2H3O
Corrected the adjList for C2H3O in FFCM1(-) thermo library
2 parents 958c114 + 0b8e130 commit 873a28b

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2 files changed

+8
-11
lines changed

2 files changed

+8
-11
lines changed

input/kinetics/libraries/FFCM1(-)/dictionary.txt

Lines changed: 1 addition & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -216,9 +216,8 @@ multiplicity 2
216216
6 O u0 p2 c0 {2,D}
217217

218218
H2CC
219-
multiplicity 3
220219
1 C u0 p0 c0 {2,D} {3,S} {4,S}
221-
2 C u2 p0 c0 {1,D}
220+
2 C u0 p1 c0 {1,D}
222221
3 H u0 p0 c0 {1,S}
223222
4 H u0 p0 c0 {1,S}
224223

input/thermo/libraries/FFCM1(-).py

Lines changed: 7 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -1018,9 +1018,8 @@
10181018
label = "H2CC",
10191019
molecule =
10201020
"""
1021-
multiplicity 3
10221021
1 C u0 p0 c0 {2,D} {3,S} {4,S}
1023-
2 C u2 p0 c0 {1,D}
1022+
2 C u0 p1 c0 {1,D}
10241023
3 H u0 p0 c0 {1,S}
10251024
4 H u0 p0 c0 {1,S}
10261025
""",
@@ -1398,14 +1397,13 @@
13981397
index = 48,
13991398
label = "C2H3O",
14001399
molecule =
1401-
"""
1402-
multiplicity 2
1403-
1 C u0 p0 c0 {2,D} {4,S} {5,S}
1404-
2 C u0 p0 c0 {1,D} {3,S} {6,S}
1405-
3 O u1 p2 c0 {2,S}
1406-
4 H u0 p0 c0 {1,S}
1400+
"""multiplicity 2
1401+
1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S}
1402+
2 C u1 p0 c0 {1,S} {3,S} {4,S}
1403+
3 H u0 p0 c0 {2,S}
1404+
4 O u0 p2 c0 {1,S} {2,S}
14071405
5 H u0 p0 c0 {1,S}
1408-
6 H u0 p0 c0 {2,S}
1406+
6 H u0 p0 c0 {1,S}
14091407
""",
14101408
thermo = NASA(
14111409
polynomials = [

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