Added solvation thermo groups for CtOt and OtCt.

The values for these groups are the same as for CdH2 and Od, respectively. This makes it so that the value of the solute descriptors for resonance isomers for carbon monoxide are the same. They are not "real" Platts groups and there is still no Platts group for Ot bonded to anything besides Ct. This way we still catch when there are no Platts groups for something RMG encounters.

Author: bslakman

input/solvation/groups/abraham.py

@@ -280,6 +280,28 @@
 """,
 )
 
+entry(
+    index = 10,
+    label = "CtOt",
+    group = 
+"""
+1 * Ct u0 {2,T}
+2   Ot u0 {1,T}
+""",
+    solute = SoluteData(
+        S = -0.085,
+        B = 0.019,
+        E = -0.045,
+        L = 0.244,
+        A = 0,
+    ),
+    shortDesc = u"""Fake value for C#O that corresponds to its resonance isomer""",
+    longDesc = 
+u"""
+
+""",
+)
+
 entry(
     index = 57,
     label = "Cdd",
@@ -393,7 +415,7 @@
     label = "O",
     group = 
 """
-1 * [Os,Od] u0
+1 * [Os,Od,Ot] u0
 """,
     solute = None,
     shortDesc = u"""""",
@@ -484,6 +506,28 @@
 """,
 )
 
+entry(
+    index = 30,
+    label = "OtCt",
+    group = 
+"""
+1 * Ot u0 {2,T}
+2   Ct u0 {1,T}
+""",
+    solute = SoluteData(
+        S = 0.37,
+        B = 0.334,
+        E = -0.041,
+        L = 0.495,
+        A = 0,
+    ),
+    shortDesc = u"""Fake value for C#O that corresponds to resonance isomer""",
+    longDesc = 
+u"""
+
+""",
+)
+
 entry(
     index = -8,
     label = "N",
@@ -1117,6 +1161,7 @@
             L4: CdsH
             L4: Cds-noH
         L3: Ct
+            L4: CtOt
         L3: Cdd
         L3: Cb
             L4: Cb-noH
@@ -1127,6 +1172,7 @@
             L4: OssH
             L4: Oss-noncyclic
         L3: Od
+        L3: OtCt
     L2: N
         L3: N3s
             L4: NO2