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Figure 5
Csu-weighted differences between X-ray and neutron measurements for hydrogen ADPs at 12 K with the BLYP method at all three different basis sets. Rows 1 and 3: histograms with six entries (U11, U22, U33, U12, U13, U23) per atom. ADP su's (Å2) are shown for neutron (green) and X-ray (blue) measurements; the maximum su value is shown on the right axis. Rows 2 and 4: frequency plots.

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