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#12018-06-27 16:39:22
Using Multiwfn to calculate ELF-pi isosurface map for benzene (video)
Seehttps://youtu.be/hy6m-cg3r4g
This 32s video briefly illustrates how to use Multiwfn to very easily plot ELF-pi isosurface map for benzene, see Section 4.5.3 and 3.100.22 of Multiwfn manual for more information. Multiwfn 3.5 is used.
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#22018-12-20 07:51:16
- Saran
- Member
- Registered: 2018-06-07
- Posts: 5
Re: Using Multiwfn to calculate ELF-pi isosurface map for benzene (video)
Why the ELF values are always less in double bond than single bonds.?
i have done the electron localization function (ELF) analysis for my thioamide complexes. in the case of simple thioamide , C=S bond shows low elf value. after coordination of sulphur with metal ions the C-S bond (C-S-Cu-S-C) show higher elf value in complex.. why
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#32018-12-20 08:16:56
Re: Using Multiwfn to calculate ELF-pi isosurface map for benzene (video)
ELF is a three-dimension function, when you refer ELF value, you need to explicitly mention which point the ELF was calculated for, or how did you study the "ELF value".
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