We acknowledge support from: the CaPPA project (Chemical and Physical Properties of the Atmosphere), funded by the French National Research Agency (ANR) through the PIA (Programme d'Investissement d'Avenir) under contract ``ANR-11-LABX-0005-01'' The French Ministry of Higher Education and Research, Hauts de France council and European Regional Development Fund (ERDF) through the Contrat de Projets Etat-Region (CPER) CLIMIBIO (Changement climatique, dynamique de l'atmosphère, impacts sur la biodiversité et la santé humaine). The CNRS Institute of Physics (INP) via the PICS program (grant 6386), The French national supercomputing facilities (grants DARI x2016081859, A0010801859, A0030801859)

This dataset collects the unprocessed (= outputs from calculations) and processed (= outputs from fits for obtaining spectroscopic constants) results discussed in the paper titled "Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac--Coulomb(--Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states", by Avijit Shee, Trond Saue, Lucas Visscher and Andre Severo Pereira Gomes.