Parametrization of the electronic energy given in Equation 3 by construction provides exact values for the IP and EA of the molecule. The aforementioned approximation for the higher ionization states deviates from the actual energy values. Nevertheless, the general energy increase trend is being reproduced. For instance, for quintuply-charged benzene (C 6 H 6 ), the approximation via Equation 3 overestimates the ionization energy by 36% compared to the DFT-computed value, and for annulene (C 22 H 22 ), the analogous overestimation is 16%. However, for lower charge states, the overestimation of the energy is smaller, which makes Equation 3 a useful parametrization of the trends for IP. A comparison of actual and estimated electronic energies for five annulenes can be found in the supporting information (SI) in Figure . The expression 3 thus gives us an approximation for the polycation's dissociation energy of Equation 2: