I have done the AIM and NBO analysis for a complex system of two identical molecules to check the HB between them. there are some differences between the AIM and NBO results. I can see bond a between two atoms in AIM and calculate the critical bond, but in NBO I can not see this special bond or vis verse, now I want to know which of them is more reliable? and also in the output file I can see the results of the interaction between molecule 1 with 2 and also molecule 2 with 1, Do I need to consider both results or only one of them, and whether I should sum the value of perturbation energy? 

Similar questions and discussions