Dataset for: On the Nature of Hydrophobic Organic Compound Adsorption to Smectite Minerals Using the Example of Hexachlorobenzene-Montmorillonite Interactions

<p><br>This dataset contains all data obtained from&nbsp;first principle DFT calculations at the PBE-D3 DFT level<br>by the program VASP &nbsp;for the paper published in the journal "Minerals". Please cite this article when using the dataset.<br><br>Title: "On the Nature of Hydrophobic Organic Compound Adsorption<br>to Smectite Minerals Using the Example of Hexachlorobenzene-Montmorillonite Interactions."</p> <p>Authors: Peter Grancic, Leonard B&ouml;hm, Martin H. Gerzabek, and Daniel Tunega&nbsp;<br>DOI10.3390/min13020280.&nbsp;&nbsp;</p> <p><br>The model systems are Ca-montmorillonite (Ca-Mt) models&nbsp;with varying layer charge from the Mg/Al substitutions.<br>Calculated are interaction energies of hexachlorobenzene (HCB) with Ca-Mt models&nbsp;in various configurations.<br>QE.dat file is file with collected energies of all models,&nbsp;Collect_QE.py is a selfmade python file for the collection of energies.<br>The structure of all directories is as following:<br>HCBCaxxx directories contain optimized&nbsp; HCB-CaMt complexes<br>HCBCaxxx_Clay directories contain &nbsp;pure CaMt models<br>HCBCaxxx_HOC &nbsp;directories contain only HOC molecule<br>Each directory contains:<br>-input geometry data (POSCAR file)<br>-optimized geometries (CONTCAR.norm file)<br>-input parameters for VASP (INCAR file)<br>-k-points (KPOINTS file)<br>-complete output files (OUTCAR.norm and vasprun.xml.norm files)<br>POTCAR file with pseudopotentials are not provided due to copyright rights.<br>Their type can be found in OUTCAR or vasprun.xml files.</p> <p>Funding: This work has been supported by German Research Foundation (Deutsche Forschungsgemeinschaft, DFG), grant number 443637168, BO5388/1&ndash;1 and Austrian Science Fund (Fonds zur F&ouml;rderung der Wissenschaftlichen Forschung, FWF), grant number I 4876&ndash;N in the bilateral project &rdquo;Clay minerals as sorbents for hydrophobic organic chemicals &ndash; ClayHOC&rdquo;.&nbsp; The results<br>presented have been achieved using the Vienna Scientific Cluster (VSC), project number 70544.</p> <p>Terms of use: These data are provided "as is", without any warranty. This dataset is provided under the Creative Commons Attribution 4.0 International license.</p>