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Figure 3
Comparison of the neutron and X-ray parameters of polar hydrogen atoms for refinements with various quantum chemistry methods: (a) ΔR – the difference between X-ray and neutron measured bond length (error bars correspond to the X-ray bond length uncertainties), (b) 〈|ΔUij|〉 – average absolute difference of ADP tensor components, (c) ADP similarity index S12, (d) VX/VN ratio of X-ray and neutron thermal ellipsoids.

IUCrJ
Volume 7| Part 6| November 2020| Pages 1199-1215
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520013603