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Figure 5
Typical dependencies of the thermal parameters and cohesive energy on the data resolution and the electron density model refined against X-ray and neutron data for: (a) Ueq for the O3 atom, (b) Uiso /Ueq for the H2 atom and (c) U22 for the C1 atom and (d) cohesive energies of crystals. In the case of hydrogen atoms, the plot contains Uiso values for IAM and UBDB, ELMAM2 and INVARIOM refinements and Ueq for the other methods. Opt_geom refers to the cohesive energy calculated for the optimized geometry.

Volume 7| Part 5| September 2020| Pages 920-933
ISSN: 2052-2525