Open data for the publication: "Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies"

This dataset accompanies the publication "Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies" by Lavanya Kumar, Sibananda G. Dash, Katarina Leko, Damian Trzybiński, Nikola Bregović, Dominik Cinčić and M. Arhangelskis; Phys. Chem. Chem. Phys., 2023, 25, 28576-28580;
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.