Validation of experimental molecular crystal structures with dispersion-corrected density functional theory calculations

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

doi:10.1107/S0108768110031873

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

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Figure 2
Distribution of the r.m.s. Cartesian displacements excluding H atoms of the experimental crystal structures versus the d-DFT(cell free) structures. (a) Initial results, (b) after analysing and correcting the three outliers and the three structures in the tail of the distribution (see text). The x axis labels indicate the upper limit of the range of each bin (Å).

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 66| Part 5| October 2010| Pages 544-558

https://doi.org/10.1107/S0108768110031873

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