From 5f350da3b1af698d229d953ba9da6aebe1500fe1 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Wed, 28 Jun 2017 12:12:28 -0400 Subject: [PATCH] fixup! S2s --- .../longDistanceInteraction_noncyclic.py | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) diff --git a/input/thermo/groups/longDistanceInteraction_noncyclic.py b/input/thermo/groups/longDistanceInteraction_noncyclic.py index 5aa0e35521..25add2fb36 100644 --- a/input/thermo/groups/longDistanceInteraction_noncyclic.py +++ b/input/thermo/groups/longDistanceInteraction_noncyclic.py @@ -52,7 +52,7 @@ label = "int14_gauche", group = """ -1 *1 [Cs,Os,Cd,Ss] u0 {2,S} +1 *1 [Cs,Os,Cd,S2s] u0 {2,S} 2 *2 Cs u0 {1,S} """, thermo = ThermoData( @@ -811,7 +811,7 @@ label = "SsCs", group = """ -1 *1 Ss u0 {2,S} +1 *1 S2s u0 {2,S} 2 *2 Cs u0 {1,S} """, thermo = ThermoData( @@ -828,10 +828,10 @@ entry( index = 24, - label = "Ss(Cs(CsHH)H)", + label = "S2s(Cs(CsHH)H)", group = """ -1 *1 Ss u0 {2,S} {3,S} +1 *1 S2s u0 {2,S} {3,S} 2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {2,S} @@ -856,7 +856,7 @@ group = """ 1 *1 Cs u0 {2,S} {4,S} {5,S} -2 [Cs,Os,Ss] u0 {1,S} {3,S} +2 [Cs,Os,S2s] u0 {1,S} {3,S} 3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -1044,7 +1044,7 @@ group = """ 1 *1 Cs u0 {2,S} {4,S} {5,S} -2 Ss u0 {1,S} {3,S} +2 S2s u0 {1,S} {3,S} 3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -1070,7 +1070,7 @@ group = """ 1 *1 Cs u0 {2,S} {4,S} {5,S} {9,S} -2 Ss u0 {1,S} {3,S} +2 S2s u0 {1,S} {3,S} 3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -1097,7 +1097,7 @@ group = """ 1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Ss u0 {1,S} {3,S} +2 S2s u0 {1,S} {3,S} 3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S} 4 Cs u0 {1,S} 5 Cs u0 {1,S} @@ -1153,7 +1153,7 @@ L5: CdCs-ST L5: CdCs-SQ L3: SsCs - L4: Ss(Cs(CsHH)H) + L4: S2s(Cs(CsHH)H) L2: int15 L3: CsCsCs L4: CsCsCs-TQ