view article
Figure 6
Differences in wR2(F2) and agreement with neutron values for different density sources for HAR of HMa-Mg. Distributions of parameters are displayed as box-whisker plots. SCAN (Periodic PAW) was conducted with our script and GPAW. The B3PW91 (8 Å cc) values are from the reference calculation from the literature (Malaspina et al., 2021bBB34) and used 8 Å of cluster charges for the crystal approximation. B3LYP (8 Å cc) uses 8 Å of cluster charges and was refined with NoSpherA2/TONTO. B3LYP (None) was calculated with NoSpherA2/ORCA without any approximation of the crystal environment. Lighter coloured datasets have an F/σ(F) cut-off of 4 as applied in the reference.

IUCrJ
Volume 9| Part 2| March 2022| Pages 286-297
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522001385