view article

Figure 2
Csu-weighted differences between X-ray and neutron measurements for H-atom fractional coordinates at four temperatures for the model ED at BLYP/cc-pVTZ. Rows 1 and 3: histograms with three entries (x, y, z) per atom. Coordinate su's 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