Data for "Orientational self-sorting in cuboctahedral Pd cages"

In the following subdirectories are the input and output of GFN2-xTB and Gaussian calculations for this publication: Published: 10.1039/d2sc03856k Previously uploaded in 10.5281/zenodo.8432296 and https://github.com/andrewtarzia/citable_data xtb_m12_structures directory: contains the structures from xTB optimisation as "_opt.mol" dft_m12_IO_structures directory: contains the structures input and output files of Gaussian calculations and optimisations performed by Victor Posligua HSE and PBE0 optimised structures are separated into directories. xtb_m24_structures directory: contains the input and output structures of XTB optimisations of Pd24L48 cages. cleaned.xyz : initial structures, cleaned from provided .pdb files opt.xyz : optimised structures