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 level
by 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, C6Cl3Br3
Calculated 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 contain
corresponding directory of isolated Me-Mnt layer.
The second directory, Rep_ads_II has the same structure as Rep_Ads_I directory
for 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