Research data supporting The Extensive Solid-Form Landscape of Sulfathiazole: Geometrical Similarity and Interaction Energies
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https://www.repository.cam.ac.uk/handle/1810/331551
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资源简介：
Set of 96 crystal structures containing sulfathiazole in Crystallographic Information File (CIF) format. The set comprises 5 polymorphs and 91 multi-component structures. Structures are optimised using dispersion-corrected density functional theory (DFT-D; CASTEP, PBE functional, Grimme dispersion correction). The pre-optimisation coordinates and measures of distortion on optimisation are included as comments in the files. An additional set of files is included, containing only the sulfathiazole molecules (omitting the partner molecules for the multi-component structures).
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2021-12-10
