Corrected modelChemistry in Cantherm species examples

alongd · amarkpayne · commit 2b9754b1ee8e · 2018-02-12T12:59:02.000-05:00
to match the actual calculation modelChemistry
diff --git a/examples/cantherm/species/C2H4/input.py b/examples/cantherm/species/C2H4/input.py
@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 # encoding: utf-8
 
-modelChemistry = "Klip_2"
+modelChemistry = "CBS-QB3"
 frequencyScaleFactor = 0.99
 useHinderedRotors = True
 useBondCorrections = False
diff --git a/examples/cantherm/species/C2H5/input.py b/examples/cantherm/species/C2H5/input.py
@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 # -*- coding: utf-8 -*-
 
-modelChemistry = "Klip_2"
+modelChemistry = "CBS-QB3"
 frequencyScaleFactor = 0.99
 useHinderedRotors = True
 useBondCorrections = True
diff --git a/examples/cantherm/species/C2H6/input.py b/examples/cantherm/species/C2H6/input.py
@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 # encoding: utf-8
 
-modelChemistry = "Klip_2"
+modelChemistry = "CBS-QB3"
 frequencyScaleFactor = 0.99
 useHinderedRotors = True
 useBondCorrections = False
diff --git a/examples/cantherm/species/H/input.py b/examples/cantherm/species/H/input.py
@@ -1,7 +1,7 @@
 #!/usr/bin/env python
 # -*- coding: utf-8 -*-
 
-modelChemistry = "Klip_2"
+modelChemistry = "CBS-QB3"
 frequencyScaleFactor = 0.99
 useHinderedRotors = True
 useBondCorrections = True
