Dataset for article: Theoretical study on adsorption of halogenated benzenes on montmorillonites modified with M(I)/M(II) cations

This repository contains data obtained from the first principle DFT calculations at the PBE-D3 DFT levelby the program VASP  for the research article

Title: "Theoretical study on adsorption of halogenated benzenes on montmorillonites modified with M(I)/M(II) cations"

in "Journal of Computational Chemistry"

Authors: Daniel Tunega,  Martin H. Gerzabek, and Leonard Böhm

Please cite that article when using this dataset.The systems are models of Me-montmorillonite layers (Me = Li, Na, K, Rb, Cs, Mg, Ca, Sr, Ba)interacting with five halogenated benzenes (HBs): C6F6, C6Cl6, C6Br6, C6Cl3F3, C6Cl3Br3Calculated are interaction energies of optimized geometries of HBs...Me-Mnt complexes.Dateset contains also tables with calculated adsorption energies and main geometrical parameters.

The structure of dataset is following:Rep_Ads_I directory contains directories for each HBs molecule,and for complexes of HBs with Li-Mnt to Rb-Mnt. Each directory of complexes containcorresponding directory of isolated Me-Mnt layer.The second directory, Rep_ads_II has the same structure as Rep_Ads_I directoryfor Me=Mg, Ca, Sr, and Ba.In each directory are the main files for VASP calculations:input geometry data (POSCAR.norm file)optimized geometry  (CONTCAR.norm file)input parameters for VASP (INCAR file)k-points (KPOINT file)complete output files (OUTCAR.norm and vasprun.xml.norm files)POTCAR file with pseudopotentials are not provided due to copyright rights.Their type can be found in OUTCAR or vasprun.xml file