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Dataset of DFT Calculations pertaining to the adsorption of halides/H on Cu(111)

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-642

This dataset derived results are published in:

Manuscript title: Halide Electrolyte Effects in the Electrochemical Hydrogenation of Ketones on Copper

DOI: 10.1021/jacsau.6c00452