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Figure 3
Csu-weighted differences (Å) between X-ray and neutron measurements for D—H bond distances, at 12 K for the Hartree–Fock (left) and BLYP model EDs (right) with the cc-pVTZ basis set. Top row: histograms. D—H su's (Å) are shown for neutron (green) and X-ray (blue) measurements; the maximum su value is shown on the right axis. Bottom row: frequency plots.

Volume 1| Part 5| August 2014| Pages 361-379
ISSN: 2052-2525