Multiwfn forum

leoisrael2

Member

Registered: 2022-06-25

Posts: 2

SobEDA question

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: SobEDA question

Dear Leo,

You can use sobEDA to derive contribution of orbital interaction to total interaction energy, like most other EDA methods. I don't clearly know how this term was employed in the literature for the classifying, what I can say is it may be useful to classify bonding types using ETS-NOCV, CDA and orbital composition analysis of corresponding NAdO or localized molecular orbital, which are all supported in Multiwfn.

Best,

Tian