Re: QTAIM topology analysis and correlation plot

dummy@example.com (sobereva) — Fri, 24 Jun 2022 04:29:40 +0000

Dear Jis,

Please check Table 5 of J. Comput. Chem. 2019, 40, 2868–2881, for a series of H-bonds, EHB and V(BCP)/G(BCP) data are given. Correlation analysis has already been given in Fig. 5, as you can see, the R^2 is merely 0.8812, which is significantly poorer than that between EHB and rho(BCP).

Best regards,

Tian

QTAIM topology analysis and correlation plot

dummy@example.com (Jishnunil) — Thu, 23 Jun 2022 14:20:02 +0000

Dear Prof. Lu

In a QTAIM study of hydrogen bonding I have used the formula EHB = -223.08(rho)+0.7423 for some systems. Now I want to linearly correlate the values of EHB with that of the V(BCP)/G(BCP) parameter to find out the R(square). Please suggest whether this type of correlation is logical or not as all these parameters such as rho, V(BCP) and G(BCP) emerge together from the QTAIM analysis (by Multiwfn) for a particular geometry.

With best regards and warm wishes

Jis