- 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
- 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
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.