This compressed file is supplementary to the article cited in the 'Related publication' section found in the README file. Its contents include the input and (some) output files of the ionic liquid [C8C1Im][TfO] studied here computationally. These computational files will allow you to replicate both the Ab Initio Molecular Dynamics (MD) (calculated using CP2K) and the Density Functional Theory (DFT) (calculated using VASP) calculations shown in the article. All XPS experimental data is previously published (as referenced in CONTENTS) and the data for the three other ILs studied computationally is already published as follows: F. K. Towers Tompkins, R. Grau-Crespo and K. R. J. Lovelock, 2024: Dataset supporting the article
'Anion-dependent strength scale of interactions in ionic liquids from x-ray photoelectron spectroscopy, ab initio molecular dynamics, and density functional theory'. University of Reading. Dataset. https://doi.org/10.17864/1947.001317