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DFT calculations (PBE-D3/TZ2P) for sulfoxidation mechanisms for Ti and Hf, testing multiple substitution patterns and attack modes.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-225

This dataset derived results are published in:

Manuscript title: Elucidating Sulfide Activation Mode in Metal-Catalyzed Sulfoxidation Reactivity

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.2c00037