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Figure 3
Comparison of (a) wR2 and (b) R1 agreement factors (as a difference between the factor and its value for TAAM), X—H bond lengths with reference neutron diffraction data in terms of average absolute difference (in mÅ) for (c) nonpolar (C—H) and (d) polar (N—H and O—H) bonds, hydrogen ADPs with reference neutron diffraction data in terms of the average rescaled overlapping coefficient ηr for (e) nonpolar and (f) polar hydrogen atoms. THAM and HAR models are based on B3LYP/cc-pVTZ unless specified otherwise, (±) represents HAR with the crystal environment represented via point multipoles. Agreement factors for Hartree–Fock based models and ηr for polar hydrogen atoms in NAC·H2O are omitted for clarity. Structure abbreviations: G-A – Gly-L-Ala, Xyl. – Xylitol, Car. – Carbamazepine, NAC – NAC·H2O.

IUCrJ
Volume 11| Part 2| March 2024| Pages 249-259
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524001507