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What can one learn from the plots of the various iso-probability surfaces/orbitals of a given molecule/system? Can any predictions be made about bonding or kinetics by looking at these plots? Can an absorption spectrum be extracted from it? etc.

(I am aware this is a broad question, and a quick bullet list would suffice)

For example:

Energy diagram of the molecular orbitals explored for the D6h structure (left) and the D3h distorted geometry (right) (source)

Energy diagram of the molecular orbitals explored for the D6h structure (left) and the D3h distorted geometry (right)

Sparkler
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    @Jan this is a general question, and the other one is more particular. I don't think there's much overlap. If you insists, I'd redirect the other one here. – Sparkler Nov 14 '15 at 18:26

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