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DFT calculations for homo- and heterometallic lanthanide trimers.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-227

This dataset derived results are published in:

Manuscript title: Unparalleled selectivity and electronic structure of heterometallic [LnLn’Ln] molecules as 3-qubit quantum gates

Journal: Chem. Sci.

DOI: 10.1039/D2SC00436D