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kappa-(BEDT-TTF)2Cu[N(CN)]2Cl, highest occupied molecular orbital

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Uploaded by on Oct 29, 2008

Isosurface of the highest occupied molecular orbital (HOMO) of the ET molecule in experimental geometries taken from staggered kappa-(ET)2Cu[N(CN)2Cl. Note the small electronic density on the terminal ethylene group, which is involved the change between the eclipsed and staggered conformations. Colour indicates the sign of the Kohn-Sham orbital. Calculated from PBE DFT.

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