Dataset for article: "Modeling of hexachlorobenzene adsorption on montmorillonite: the effect of partial hydration."

This repository contains all structural and output data obtained fromfirst principle DFT calculations at the PBE-D3 DFT levelby the program VASP for the paper submittedto the journal "Applied Surface Science".Authors: Daniel Tunega, Peter Grancic, Martin H. Gerzabek, and Leonard Bohm.Title: "Modeling of hexachlorobenzene adsorption on montmorillonite: the effect of partial hydration." The model systems are Ca-montmorillonite (Ca(H2O)4-Mt) modelswith varying layer charge from the Al/Mg and Si/Al substitutions.Calculated are interaction energies of hexachlorobenzene (HCB) with Ca(H2O)4-Mt modelsin various configurations.The dataset is organized as follows:All 77 models are in directories HCB_Mt_1 - HCB_Mt_77Directories contain:a) Final CONTCAR files (optimized geometries in the VASP format)b) vasprun.xml files with complete information about the VASP calculations.c) subdirectories HCB and Mt with CONTCAR and vasprn.xml files - the geometries are of isolated HCB and Ca_Mt slab in the geometry of the HCB-Ca(H2O4)-Mt complex. DATE: 4.3.2026