How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?

RSC Adv · 2025 · PMC12230677 · PMID 40626059

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likely to be significantno p-value reported

A feature that consistently appeared across many material classes was more widespread (and thus more likely to be significant) than a feature that appeared in only one or two material classes.

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