1. Laboratory of Chemoinformatics, Faculty of Chemistry, University of Strasbourg, Strasbourg 67081, France
2. TotalEnergies S.E., Exploration Production, Development and Support to Operations, Liquefied Natural Gas − Acid Gas Entity, CCUS R&D Program, Paris 92078, France
3. MINES ParisTech, PSL University, Centre de thermodynamique des procédés (CTP), 35 rue St Honoré, 77300 Fontainebleau, France