Research data for: An equation-of-motion coupled cluster singles and doubles approach to Auger-Meitner spectra based on the one-center approximation

This repository contains the complete dataset generated during the study published in [1]. The database is organized into two main components:Tables_OCA_Auger Tables containing the full set of calculated Auger partial widths and corresponding Auger electron energies for each decay channel and each molecule investigated in [1]. This dataset represents the complete version of the tables that was partially presented in [1]. Tables are provided in plain text (.txt) format.QChem_outputs The full set of Q-Chem output files produced during the computational study. These files constitute the primary raw data from which the numerical results reported in the manuscript were derived. Provided input files can be used to reproduce the reported results.Each directory in the repository includes a README.txt file providing detailed instructions on the structure of the directory, the content of the files, and guidance on how to interpret and reproduce the reported data.[1] An equation-of-motion coupled cluster singles and doubles approach to Auger-Meitner spectra based on the one-center approximation, Phys. Chem. Chem. Phys., 2025,27, 20117-20130, W. Skomorowski, B. N. C. Tenorio, S. Coriani