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How to reconcile conflict between assumed oxidation state and the most stable multiplicity from electronic structure calculations?
Consider either of the small, neutral molecules containing two Zn atoms below. If I were to determine the oxidation state of Zn from this molecule, I would formally assume each Zn to be Zn(I) in order ...
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Can PBE (and LDA) actually be a better choice sometimes?
Part of my work as an inorganic chemist is to investigate the magnetic coupling between metallic centers in coordination compounds. After some time, I've noticed that the classic PBE functional is the ...
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