Multiwfn forum / Question about IBSIW values from IGMH analysis

Re: Question about IBSIW values from IGMH analysis

dummy@example.com (sobereva) — Wed, 28 Feb 2024 11:57:41 +0000

You version is too old. Multiwfn 3.8(dev) has been updated several hundereds of times since 2020 (you may check "update history" in Multiwfn website). Please update your Multiwfn to the latest version, you will find that option.

Re: Question about IBSIW values from IGMH analysis

dummy@example.com (golfer) — Wed, 28 Feb 2024 11:43:56 +0000

Hi,

Sorry, I can't find the IBSIH option.
Can you help me, please ?

Re: Question about IBSIW values from IGMH analysis

dummy@example.com (sobereva) — Mon, 26 Feb 2024 19:47:02 +0000

"10 Intrinsic bond strength index (IBSI)" is in main function 9

Re: Question about IBSIW values from IGMH analysis

dummy@example.com (golfer) — Mon, 26 Feb 2024 15:08:03 +0000

Hi,

I already installed the Multiwfn 3.8 version on LINUX but I can't see the option 10 for Bond Order Analysis (IGMH). It is normal ?

Thanks in advance.

Re: Question about IBSIW values from IGMH analysis

dummy@example.com (sobereva) — Thu, 15 Feb 2024 13:23:57 +0000

This comparison is reasonable.

Question about IBSIW values from IGMH analysis

dummy@example.com (SM_4) — Thu, 15 Feb 2024 07:27:06 +0000

Dear Prof. Tian Lu

I intend to utilize the IBSIW values derived from IGMH analysis to investigate the parts of the catalyst that exhibit significant interaction with the substrate in a TS structure. Although I have successfully calculated these values, I am uncertain whether they can be employed to draw comparisons between different TS structures. Are these IBSIW values absolute or relative measures? For instance, can one assert that 'TS-(R) demonstrates a more substantial CH/O interaction (IBSIW=0.3) in contrast to TS-(S), which exhibits a relatively minimal CH/O interaction (IBSIW=0.2)'? Is it viable to make such a statement?

Thank you