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Dear Professor Tian Lu,
I have seen that in some articles that want to classify the bonding between covalent and dative bond, some use the orbital component of an EDA scheme in order to classify it. I was wondering If I can use the orbital component of SobEDA for the such type of analysis? And what do you think about this method to classify the bond using the orbital component?
Best regards,
Leo
Dear Tian Lu,
Is it possible to calculate the DEels and DExc from the simple EDA analysis by performing a gaussian calculation (with the extralink l608 that splits DFT energy into its components as you showed us in the SBL EDA analysis) of the molecular complex and the fragments?
Best regards,
Leo
Pages: 1