Effective Oxidation State Analysis for Solids.

J Chem Theory Comput · 2025 · PMC12287994 · PMID 40605500

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closest p

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quite significantno p-value reported

The occupations of the eff-AOs of H b are still larger than for H a in all cases, and the occupation of the first eff-AO on the metal M is quite significant, especially for M = Zr (0.247).

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