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Set of calculations for the mechanistic and electronic properties study of di- and tetra-metallic Tantalum compounds. In the case of the ditantalum complexes have been characterized their mechanism for activating dihydrogen molecules for the dearomatization of benzilic fragments realising toluene.

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This dataset derived results are published in:

Manuscript title: Reductive Hydrogenation on Sulfido-Bridged Tantalum Complexes: A Mechanistic Insight

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.3c00043