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#1 2022-06-23 14:20:02
- 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
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#2 2022-06-24 04:29:40
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
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