Update README.rst

VlachosGroup · Jan 31, 2022 · bbfb091 · bbfb091
1 parent 65e4a1a
commit bbfb091
Showing 1 changed file with 8 additions and 8 deletions.
diff --git a/README.rst b/README.rst
@@ -191,33 +191,33 @@ Examples
     from pgradd.GroupAdd.Library import GroupLibrary
     import pgradd.ThermoChem
     lib = GroupLibrary.Load('XieGA2022')
-    descriptors = lib.GetDescriptors('[Ru]C([Ru])C([Ru])([Ru])C=O')
+    descriptors = lib.GetDescriptors('[Ru]C([Ru])C([Ru])([Ru])C')
     print(descriptors)
     thermochem = lib.Estimate(descriptors,'thermochem')
     print(thermochem.get_HoRT(500), '[Dimensionless]')
     print(thermochem.get_H(500, 'kJ/mol'), '[kJ/mol]')
 
     Out:
-    defaultdict(<class 'int'>, {'C(C)(H)(Ru)2': 1, 'C(C)(CO)(Ru)2': 1, 'CO(C)(H)': 1, 'CRu2CRu2': 1})
-    -16.63461754058872 [Dimensionless]
-    -69.1539294147999  [kJ/mol]
+    defaultdict(<class 'int'>, {'C(C)(H)(Ru)2': 1, 'C(C)2(Ru)2': 1, 'C(C)(H)3': 1, 'CRu2CRu2': 1})
+     -35.040312149773726 [Dimensionless]
+    -145.6706333743726   [kJ/mol]
     
 **Xie Ru(0001) Surface Example 2**::
 
     In:
     from pgradd.GroupAdd.Library import GroupLibrary
     import pgradd.ThermoChem
     lib = GroupLibrary.Load('XieGA2022')
-    descriptors = lib.GetDescriptors('C(=O)([Ru])O')
+    descriptors = lib.GetDescriptors('CCC')
     print(descriptors)
     thermochem = lib.Estimate(descriptors,'thermochem')
     print(thermochem.get_HoRT(500), '[Dimensionless]')
     print(thermochem.get_H(500, 'kJ/mol'), '[kJ/mol]')
 
     Out:
-    defaultdict(<class 'int'>, {'CO(O)(Ru)': 1, 'O(CO)(H)': 1})
-     -92.62100671375563 [Dimensionless]
-    -385.04681847852567 [kJ/mol]
+    defaultdict(<class 'int'>, {'C(C)(H)3': 2, 'C(C)2(H)2': 1})
+    -41.49969417868688 [Dimensionless]
+   -172.52376948049303 [kJ/mol]
 
 .. _`scipy`: https://www.scipy.org/
 .. _`rdkit`: https://www.rdkit.org/