Testing Self‐Interaction Correction for Molecules in Solution

Abstract

Two measures of reactivity, the ionization potential and the standard enthalpy of formation, are evaluated for the AQUA20 molecular test set in this theoretical study, comparing results from density functional theory, wavefunction approaches, and methods from the field of self‐interaction correction. All calculations are carried out for the gas phase and for an aqueous solution as simulated with the conductor‐like screening model. For the gas phase, previously reported tendencies are confirmed. With the presented computational approach for the aqueous solution, the application of self‐interaction correction improves the standard enthalpies of formation, but not the ionization potentials.