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 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>Δ</mml:mi> <mml:mi>V</mml:mi> <mml:mfenced><mml:mi>r</mml:mi></mml:mfenced> <mml:mo>=</mml:mo> <mml:msup><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mrow><mml:mi>AB</mml:mi></mml:mrow> </mml:msup> <mml:mfenced><mml:mi>r</mml:mi></mml:mfenced> <mml:mo>-</mml:mo> <mml:msup><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mi>A</mml:mi></mml:msup> <mml:mfenced><mml:mi>r</mml:mi></mml:mfenced> <mml:mo>-</mml:mo> <mml:msup><mml:mrow><mml:mi>V</mml:mi></mml:mrow> <mml:mi>B</mml:mi></mml:msup> <mml:mfenced><mml:mi>r</mml:mi></mml:mfenced> <mml:mo>,</mml:mo></mml:mrow> </mml:math> with the same fragment definition as in the ETS-NOCV method.