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#1 2026-03-16 17:15:51

shtajner
Member
Registered: 2026-03-16
Posts: 2

The composition of NOCV pairs

I am having trouble assigning types of d orbitals when studying the composition of NOCV pairs. I understand that the labels are D-2, D-1, D0, D+1 and D+2, but I don't seem to fully understand which one of these are d(z2), d(x2-y2), d(xy), d(xz) and d(yz).

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#2 2026-03-16 23:32:43

sobereva
Tian Lu (Multiwfn developer)
From: Athens, Greece
Registered: 2017-09-11
Posts: 2,217
Website

Re: The composition of NOCV pairs

Please check Section 3.10.1 of Multiwfn manual, the correspondence is given.

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#3 2026-03-17 10:25:12

shtajner
Member
Registered: 2026-03-16
Posts: 2

Re: The composition of NOCV pairs

Thank you very much!

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