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Figure 8
Differences in wR2(F2) and agreement with neutron values for different density sources for HAR of Urea. The two independent values for X—H distances and H-atom S12 are displayed as points. Distributions of atomic displacement parameters are displayed as box-whisker plots. SCAN (Periodic PAW) was conducted with our script and GPAW. The B3LYP (3.5 Å c, 8 Å mm) values are from the reference calculation from the literature (Chodkiewicz et al., 2020BB7) and used a 3.5 Å cluster that was fully calculated and 8 Å of point multipoles 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. The refinements marked with diamonds were minimized with additional Gram–Charlier parameters.

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