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

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 1
Overlay of a crystal structure with an r.m.s. Cartesian displacement (RMSCD) value of 0.084 Å, illustrating the average reproduction of an experimental single-crystal structure by energy minimization with dispersion-corrected density functional theory with the unit cell free. The H atoms are omitted in the calculation of the RMSCD and in the figure.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

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

doi:10.1107/S2052520614022902

Follow Acta Cryst. B

Search term		doi		Advanced search
Author		volume	page