Open data for the publication: "Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions"

This dataset accompanies the publication "Computational evaluation of halogen-bonded cocrystals enables prediction of their mechanochemical interconversion reactions" by Lavanya Kumar, Katarina Leko, Vinko Nemec, Damian Trzybiński, Nikola Bregović, Dominik Cinčić and Mihails Arhangelskis. The dataset includes: 1. Input and output files of CASTEP periodic DFT calculations: *.cell files with initial input geometries; *-out.cell files with final optimized geometries; *-out.cif files with optimized geometries in CIF format; *.param files describing the calculation settings; *.castep files containing detailed output of the calculations. Files from each calculation are placed in a separate directory, labelled by the corresponding CSD Refcode, as given in the ESI tables S1 and S2. 2. Dissolution calorimetry curves in .xy format. 3. Differential scanning calorimetry (DSC) curves in .xy format. 4. Thermogravimetric analysis (TGA) curves in .xy format. 5. Powder X-ray diffraction (PXRD) curves in .xy format.