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Figure 11
Polar hydrogen ADP statistics for structures derived with expHAR(n) as a function of n. Average 〈MSDcorr〉 calculated with the neutron measurement structure as a reference for refinement with (a) B3LYP and (b) MP2. Average 〈ηr〉 for atomic displacement probability distribution functions, calculated using the neutron measurement structure as a reference for refinement with (c) B3LYP and (d) MP2.

IUCrJ
Volume 12| Part 1| January 2025| Pages 74-87
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524011242