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 6
Overlay of the non-H atoms of LIPWEM (Chernyshev, Fitch et al., 1999

), experimental structure in red, energy-minimized structure (unit cell free) in blue, H atoms omitted for clarity. Although the protonation state is not correctly reproduced by the DFT-D minimizations, the positions of the non-H atoms are not affected. RMSCD = 0.062 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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