Abstract
High level quantum mechanical calculations have been performed to verify the extent to which the proton affinities of closed-shell molecules or anions are related to the energy E HOMO of the highest occupied molecular orbital. The accuracy of calculations has been checked comparing the calculated proton affinities with the experimental ones (when available). The data confirm that the proton affinity is a decreasing function of | E HOMO| modulated by the atomic number of the proton-hosting atom.
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