Astronomy & Astrophysics

Table 1: Effect of basis set incompleteness on the evaluation of single and double AIEs of naphthalene and fluorene at the B3LYP level of theory, the reported values (in eV) do not include ZPE corrections.
Table 2: Complete set of different PAHs considered in this work.
Table A.1: Adiabatic and vertical ionisation energies (in eV) of each PAH in our sample evaluated at the B3LYP/6-31+G $^\star$ level of theory. Whenever available, we list laboratory data for comparison. The experimental single IEs come from the NIST Chemistry WebBook (Lias 2005) while second and double IEs are, respectively, from charge stripping and photon-impact measurements of Schröder et al. (2001) for corannulene and coronene and from Tobita et al. (1994) in all the other cases. According to our calculations the dication electronic ground-states are marked in boldface.