Multiwfn forum

I have read the review article " σ‑Hole Bond vs π‑Hole Bond : A Comparison Based on Halogen Bond " (Chem. Rev. 2016, 116, 5072−5104) in that author has mentioned about " the size and magnitude of a σ-hole referring to the spatial range and most positive surface electrostatic potential (Vs, max) of the σ-hole, respectively." Also author has explained it in detail also about the calculation part.

I would like to learn how to calculate σ‑Hole value and π‑Hole value for research knowledge enhancement. I try to repeat some of the calculations which author has recalculated at the M06-2X/aug-cc pVTZ level of theory according to ref 61. But I was not able to understand how to figure out the Vs, max of Br atom in that calculation.

I am mentioning here how I did the calculation for your clarity,

1) Optimized the structure using M06-2X/aug-cc pVTZ level of theory using G16 and then energy calculated with the same level of theory then generated .fchk file.

2) In multiwfn I have opened the .fchk file and I followed the instructions mentioned in the multiwfn manual 4.12.10 

But I was not able to find out which value should I consider as Vs, max because the  Maximal value which I am getting the output value in summery is not matching with author's Vs, max reported value. I am attaching the multiwfn file which was generated in terminal window, for your reference.

Can you kindly help me to learn how to calculate σ‑Hole value and π‑Hole value correctly.