Multiwfn forum

Jishnunil

Member

Registered: 2022-02-12

Posts: 7

QTAIM topology analysis and correlation plot

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: QTAIM topology analysis and correlation plot

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