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OpenStudy (anonymous):
I was wondering if anybody knows how to calculate energy (in eV or hartrees) of a bonding and antibonding orbital in benzene.
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OpenStudy (anonymous):
Many people do, but you have to specify the level of accuracy you want. Your simplest possible approach would probably be a Hückel calculation: http://en.wikipedia.org/wiki/H%C3%BCckel_method
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