Computational data for the article »Molecular modeling of organic corrosion inhibitors: calculations, pitfalls, and conceptualization of molecule–surface bonding« by Anton Kokalj

This dataset contains computational data that were generated from scratch for the manuscript entitled »Molecular modeling of organic corrosion inhibitors: calculations, pitfalls, and conceptualization of molecule–surface bonding« by Anton Kokalj that was accepted for publication in Corrosion Science. In particular, it contains Quantum ESPRESSO and Gaussian input/output files. The zip file unzips into the folder: Mendeley-data. Please read the README.txt file therein for further description of files.