WBI analysis is not matching

Pratik7320 · 2021-03-18 05:30:23

When I'm trying to analyze Wiberg bond indices of the following BAlGa cluster, it shows this attached result(Red-colored square).
But sir, from this bondpath.png, it seems like there is no such bond b/n 1(Ga) & 3(Al)..but Wiberg bond order analysis shows the bond order b/n 1(Ga) and 3(Al) is 1.458971..... which means it is in b/n double bond and single bond character, but from the image, it does not seem like.
Plz, reply sir. What type of error have I made?

sobereva · 2021-03-18 08:30:05

Please indicate the theoretical method and basis set you are using.

Pratik7320 · 2021-03-20 18:50:01

this is my input file sir.

sobereva · 2021-03-20 19:42:04

Probably there is a 3-center bond. You can check this via multi-center bond order. BCP is unable to reveal delocalized interaction. Mayer bond order is also worth to consider.

Pratik7320 · 2021-03-21 05:19:02

ok, sir, I'll check...thank you sir

Multiwfn forum

#1 2021-03-18 05:30:23

WBI analysis is not matching

#2 2021-03-18 08:30:05

Re: WBI analysis is not matching

#3 2021-03-20 18:50:01

Re: WBI analysis is not matching

#4 2021-03-20 19:42:04

Re: WBI analysis is not matching

#5 2021-03-21 05:19:02

Re: WBI analysis is not matching

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