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