ETS-NOCV description of chemical bonding: from covalent bonds to non-covalent interactions

All calculations were performed using the ADF/AMS package. The BLYP exchange-correlation functional was employed with Grimme's dispersion correction (D3 version) and Becke-Johnson damping, using TZP basis sets. The deformation in the MEP was determined as Δ V r = V AB r - V A r - V B r , with the same fragment definition as in the ETS-NOCV method.