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Figure 7
Differences in wR2(F2) and agreement with neutron values for different density sources for HAR of Xy. Refinements marked with triangles do not include an extinction correction, while refinements marked with circles do. Distributions of parameters are displayed as box-whisker plots. SCAN (Periodic PAW) was conducted with our script and GPAW. The B3LYP (4 Å ELMO/8 Å cc) values are from the reference calculation from the literature (Wieduwilt et al., 2021BB57) and used ELMOs as a tool for quantum-mechanically calculating a 4 Å cluster in addition to 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.

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