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Most representative structures for the mechanistic elucidation of the H2O2 decomposition reaction over a Zr-substituted lindvquist tungstate. All structures are optimized with the B3LYP functional using a 6-31G(d,p) (for O and H) and lanldz (for W and Zr) basis sets.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-2-62

This dataset derived results are published in:

Manuscript title: Resolving the mechanism for H2O2 decomposition over Zr(IV)-substituted Lindqvist tungstate. Evidences of singlet oxygen intermediacy

Journal: ACS Catal.

DOI: 10.1021/acscatal.3c02416