Corrected CO group in thermo/radical.py

CO here is NOT carbon monoxide. It is a carbene with one lone pair on the C, ":C=O::" See ReactionMechanismGenerator/RMG-database#195
ReactionMechanismGenerator · Jun 17, 2017 · b0dd5ee · b0dd5ee
1 parent 2bbfb2d
commit b0dd5ee
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/rmgpy/test_data/testing_database/thermo/groups/radical.py b/rmgpy/test_data/testing_database/thermo/groups/radical.py
@@ -8002,8 +8002,8 @@
     label = "CO",
     group = 
 """
-1 * Ct u0 p1 c-1 {2,T}
-2   O4tc u0 p1 c+1 {1,T}
+1 * CO  u0 p1 {2,D}
+2   O2d u0 p2 {1,D}
 """,
     thermo = ThermoData(
         Tdata = ([300,400,500,600,800,1000,1500],'K'),
@@ -8496,7 +8496,7 @@
                 L5: CsJ2_S_singlet
             L4: CdJ2_singlet
                 L5: CCdJ2_singlet
-            L4: CO
+                L5: CO
             L4: CdJ2-Sd_singlet
         L3: Oa_singlet
         L3: SiJ2_singlet