diff --git a/README.rst b/README.rst index b04ea3d..d468d02 100644 --- a/README.rst +++ b/README.rst @@ -191,16 +191,16 @@ 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(, {'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(, {'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**:: @@ -208,16 +208,16 @@ Examples 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(, {'CO(O)(Ru)': 1, 'O(CO)(H)': 1}) - -92.62100671375563 [Dimensionless] - -385.04681847852567 [kJ/mol] + defaultdict(, {'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/