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

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