The first is the sulfuric acid (SA) and water (W) system studied in our previous work. To sum up, we had collected ∼1.7k equilibrium structures from other studies and used a low level of theory (PM7) to run molecular dynamics (MD) simulations starting from each equilibrium structure in order to expand the database with several non-equilibrium structures. Thus, overall, this database contains ∼18k structures, which consist of a subset of the SA 0-5 W 0-15 clusters. The system properties are evaluated for each geometry at the ωB97X-D 49 /6-31++G(d,p) level of theory.