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Figure 9
Polar X—H bond-length statistics for structures derived with expHAR(n) as a function of n. Average 〈|Δd|〉 of X—H bond lengths from neutron values for refinement with (a) B3LYP and (b) MP2. Average 〈Δd〉 for X—H bond lengths from neutron values 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