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

ABSTRACT: This paper describes the validation of a dispersion-corrected density functional theory (d-DFT) method for the purpose of assessing the correctness of experimental organic crystal structures and enhancing the information content of purely experimental data. 241 experimental organic crystal structures from the August 2008 issue of Acta Cryst. Section E were energy-minimized in full, including unit-cell parameters. The differences between the experimental and the minimized crystal structures were subjected to statistical analysis. The r.m.s. Cartesian displacement excluding H atoms upon energy minimization with flexible unit-cell parameters is selected as a pertinent indicator of the correctness of a crystal structure. All 241 experimental crystal structures are reproduced very well: the ave

SUBMITTER: van de Streek J 

PROVIDER: S-EPMC2940256 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature