Can the results of quantum refinement be improved with a continuum-solvation model?

Bergmann, J.; Oksanen, E.; Ryde, U.

doi:10.1107/S2052520621009574

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 3
RSZD values (a) and strain energies (b) as a function of the dielectric constant ( $[\varepsilon]$ ) for quantum refinement calculations of the small-QM OH⁻ model with varying from 1 to 80 in steps of 1 and 5 in the intervals 1–20 and 20–80, respectively.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 6| December 2021| Pages 906-918

https://doi.org/10.1107/S2052520621009574

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