Table 2
Adiabatic ionization energies and electron affinities.
| Species | Ionization energy [eV] | Electron affinity [eV] |
| q = 0 | q = 0 | |
|
|
||
| Coronene | 6.80 | 0.02 |
| 755-coronene | 6.63 | 1.19 |
| Pyrene | 6.85 | (0.14) |
| 7755-pyrene | 6.55 | 0.45 |
Notes. The adiabatic ionization energies and electron affinities for coronene and pyrene and their (5, 7)-ring defected forms corresponding to the B3LYP/4-31G model chemistry. The value for the electron affinity of pyrene is taken from the calculations using BP86, since B3LYP yields no energetically stable anion (see Table 1).
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