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

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" as well as by the 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), from the CNRS Institute of Physics (INP) via the PICS program (grant 6386), and computational time provided by the French national supercomputing facilities (grants DARI t2015081859, x2016081859, A0010801859, A0030801859).