Application of electrostatic and multi-layer embedding in Hirshfeld atom refinements: a cost-effective approach for approximating bulk effects in crystalline environments

Landeros-Rivera, B.; Kleemiss, F.

doi:10.1107/S160057672600717X

Figure 10
Comparison of the MADs of the five O—H bond lengths of xylitol with respect to neutron diffraction values using B3LYP_IChE, PAW-HAR, ReCrystal and pHAR.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 59| Part 5| October 2026|

https://doi.org/10.1107/S160057672600717X

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