Data for "Conformational control of Pd2L4 assemblies with unsymmetrical ligands"

<div>In the following subdirectories are the input and output of Gaussian calculations for this publication:</div> <div>&nbsp;</div> <div>James E. M. Lewis, et.al., Conformational Control of Pd2L4 Assemblies with Unsymmetrical Ligands, Chem. Sci. DOI: 10.1039/C9SC05534G&nbsp;&nbsp;</div> <div>&nbsp;</div> <div>Previously uploaded in <span>10.5281/zenodo.8432296 and </span><a href="https://github.com/andrewtarzia/citable_data" rel="noopener noreferrer"><span>https://github.com/andrewtarzia/citable_data</span></a></div> <div>&nbsp;</div> <div>sub-directories:</div> <div> <ul> <li>b3lyp_calculations/<br> <ul> <li>Gaussian16 input and output for DFT calculations on the cages in this publication.</li> <li>See the README in that directory.</li> </ul> </li> <li>pywindow_analysis/<br> <ul> <li>python code to run pywindow analysis on reported CIFs and calculated XYZ structures.</li> <li>See the README in that directory.</li> </ul> </li> </ul> </div> <p>&nbsp;</p>