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DFT calculations for the characterization of the cuboidal (Mo84) and spheroidal (Mo132) Keplerate anions

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-353

This dataset derived results are published in:

Manuscript title: Thinking about the Box: Exploring the Electronic Structure of a Cuboidal-Shaped Mo84 Anionic Nanocapsule

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.4c04497