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Figure 10
Differences in X—H bond distances and anisotropic displacement parameters divided by the estimated standard deviations from the neutron diffraction refinement. H atoms are grouped by bond type and position in the fragment in NoSperA2. Distributions are depicted as box-whisker plots. Additionally, absolute values over estimated standard deviations are averaged over all investigated H atoms. SCAN (Periodic PAW) was conducted with our script and GPAW. B3LYP (4/8 Å cc) uses 4/8 Å of cluster charges and was refined with NoSpherA2/TONTO. B3LYP/SCAN (None) were 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