Data for article "Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?"

Published: 3 June 2020| Version 1 | DOI: 10.17632/5xvvv682hs.1
Contributors:
Anton Kokalj,
Matic Lozinšek,
Barbara Kapun,
Ingrid Milosev

Description

This dataset contains raw/processed data required to reproduce findings of the manuscript entitled »Simplistic correlations between molecular electronic properties and inhibition efficiencies: Do they really exist?« by Anton Kokalj et al. submitted to Corrosion Science. In particular, it contains experimental data of linear polarization resistance measurements (all Rp values) and input and output files of molecular DFT calculations, performed with Gaussian-16. With the provided data, the findings presented in the manuscript can be reproduced. The zip file unzips into the folder: Kokalj_et_al_Data. Please read the file README.txt therein for further description of files.

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Categories

Ab Initio Calculation, Corrosion Inhibition, DFT Method Application

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