Electronic Structure Studies on the Whole Keplerate Family

A comprehensive study on the electronic structure of nano-scale molecular oxide capsules of the type [{MVI(MVI)5O21}12{M'V2O2(μ-X)(μ-Y)(Ln- )}30](12+n)-, where M,M'=Mo,W, and the bridging ligands X,Y=O,S, carried out by means of density functional theory based methods.

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The original dataset source can be reviewed here

This dataset derived results are published in:

Manuscript title: Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201605981

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