Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

van de Streek, J.; Neumann, M.A.

doi:10.1107/S2052520614022902

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 2
Distribution of RMSCD values for the XRPD structures. (a) Original structures. Average: 0.16 Å. (b) After correcting or eliminating errors. Average: 0.13 Å.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 70| Part 6| December 2014| Pages 1020-1032

doi:10.1107/S2052520614022902

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