Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory: Dataset

This dataset collects the unprocessed (= outputs from calculations) and processed (= plots, average values for ionization energies) results discussed in the paper titled "Predictive simulations of ionization energies of solvated halide ions with relativistic embedded Equation of Motion Coupled-Cluster Theory", by Yassine Bouchafra, Avijit Shee, Florent Réal, Valérie Vallet and André Severo Pereira Gomes.

In each archive file there is a README explaining how to use the bundled scripts to process the data.