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fixup! S2s
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input/thermo/groups/longDistanceInteraction_noncyclic.py

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -52,7 +52,7 @@
5252
label = "int14_gauche",
5353
group =
5454
"""
55-
1 *1 [Cs,Os,Cd,Ss] u0 {2,S}
55+
1 *1 [Cs,Os,Cd,S2s] u0 {2,S}
5656
2 *2 Cs u0 {1,S}
5757
""",
5858
thermo = ThermoData(
@@ -811,7 +811,7 @@
811811
label = "SsCs",
812812
group =
813813
"""
814-
1 *1 Ss u0 {2,S}
814+
1 *1 S2s u0 {2,S}
815815
2 *2 Cs u0 {1,S}
816816
""",
817817
thermo = ThermoData(
@@ -828,10 +828,10 @@
828828

829829
entry(
830830
index = 24,
831-
label = "Ss(Cs(CsHH)H)",
831+
label = "S2s(Cs(CsHH)H)",
832832
group =
833833
"""
834-
1 *1 Ss u0 {2,S} {3,S}
834+
1 *1 S2s u0 {2,S} {3,S}
835835
2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S}
836836
3 H u0 {1,S}
837837
4 H u0 {2,S}
@@ -856,7 +856,7 @@
856856
group =
857857
"""
858858
1 *1 Cs u0 {2,S} {4,S} {5,S}
859-
2 [Cs,Os,Ss] u0 {1,S} {3,S}
859+
2 [Cs,Os,S2s] u0 {1,S} {3,S}
860860
3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S}
861861
4 Cs u0 {1,S}
862862
5 Cs u0 {1,S}
@@ -1044,7 +1044,7 @@
10441044
group =
10451045
"""
10461046
1 *1 Cs u0 {2,S} {4,S} {5,S}
1047-
2 Ss u0 {1,S} {3,S}
1047+
2 S2s u0 {1,S} {3,S}
10481048
3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S}
10491049
4 Cs u0 {1,S}
10501050
5 Cs u0 {1,S}
@@ -1070,7 +1070,7 @@
10701070
group =
10711071
"""
10721072
1 *1 Cs u0 {2,S} {4,S} {5,S} {9,S}
1073-
2 Ss u0 {1,S} {3,S}
1073+
2 S2s u0 {1,S} {3,S}
10741074
3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S}
10751075
4 Cs u0 {1,S}
10761076
5 Cs u0 {1,S}
@@ -1097,7 +1097,7 @@
10971097
group =
10981098
"""
10991099
1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S}
1100-
2 Ss u0 {1,S} {3,S}
1100+
2 S2s u0 {1,S} {3,S}
11011101
3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S}
11021102
4 Cs u0 {1,S}
11031103
5 Cs u0 {1,S}
@@ -1153,7 +1153,7 @@
11531153
L5: CdCs-ST
11541154
L5: CdCs-SQ
11551155
L3: SsCs
1156-
L4: Ss(Cs(CsHH)H)
1156+
L4: S2s(Cs(CsHH)H)
11571157
L2: int15
11581158
L3: CsCsCs
11591159
L4: CsCsCs-TQ

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