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may01dz

Member

Registered: 2018-07-17

Posts: 54

IBSI

Hello,

I measure the strength of Pt-Cl bond, in two different molecules, using intrinsic bond strength index (IBSI). In the first molecule, the IBSI of Pt-Cl equal 0.11665 and equal 0.13822 in the the second one.

1. Are these values mean that the Pt-Cl bond in the second molecule is stronger than that of the first molecule?

2. Do the magnitude of these IBSI values (0.11665 and 0.13822) mean that the covalent character of the Pt-Cl bonds is minor?

Last edited by may01dz (2020-04-30 12:37:37)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: IBSI

1 Yes, that means.

2 I don't know how did you compute the IBSI, currently Multiwfn can calculate IBSI based on IGM and IGMH. Only for the former, the magnitude of IBSI is comparable with IBSI origin paper can thus you can draw this conclusion.

may01dz

Member

Registered: 2018-07-17

Posts: 54

Re: IBSI

Hello, I calculate based on the IBSIH

9 // Bond order analysis
10 // Intrinsic bond strength index (IBSI)
1 // Start calculation. Since the current input file contains wavefunction information, by
default the IBSI to be calculated is IBSIIGMH

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: IBSI

The magnitude of IBSI based on IGMH is significantly smaller than that based on IGM. Therefore, if you intend to discuss IBSI based on the criterions proposed by the IBSI original paper, you should change to IGM (though, it should be noted that in the IBSI paper the authors employed IGM-GBP rather than the IGM based on promolecular approximation)

may01dz

Member

Registered: 2018-07-17

Posts: 54

Re: IBSI

OK, thank you very much