This collection contains all the calculations realized to explain the photoreduction of CO2 to CO by Ni-POMs using Rubpy3 and TEOA using DFT calculations with the wB97XD functional, LABL2DZ(f) basis for Ni, W and Ru, 6-31g(d,p) for the rest, and the PCM solvation model in water.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-6-293

This dataset derived results are published in:

Manuscript title: Photocatalytic CO2 reduction by Ni-substituted polyoxometalates: structure-activity relationships and mechanistic insights

Journal: Appl. Catal., B

DOI: 10.1016/j.apcatb.2023.123681