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Topic: Energy and structure  (Read 4790 times)

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Offline mir

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Energy and structure
« on: May 10, 2006, 04:53:19 AM »
Funny, Im running a statistical analysis on a collection of molecules. The structure and electrostatics doesnt seem to correlate with the frontier orbital energy levels (HOMO, LUMO, LUMO+1 etc.).

How can that be possible?
« Last Edit: May 10, 2006, 06:33:36 AM by mir »
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