Table 2. Adiabatic excitation energies, adiabatic ionization energies, and ionization channels at relevant excited-state minima computed at XMS-CASPT2(12,9)/ANO-R1 level of theory. The adiabatic ionization energy represents the ionization potential at a specific geometry with respect to the energy of the S0 minimum.
| Geometry | Adiabatic excitation energy (eV) | Adiabatic ionization energy (eV) | Ionization channel (Dyson norm) |
|---|---|---|---|
| S0 min (b) | 0.00 | 8.57 | D0, π hole (0.87) |
| S1 min (nπ*) | 4.13 | 9.42 | D0, n hole (0.41) |
| S1 min (ππ* a) | 4.39 | 9.80 | D0, π hole (0.43) |
| S1 min (ππ* b) | 4.41 | 9.51 | D0, π hole (0.43) |
| T1 min (ππ* a) | 3.57 | 9.47 | D0, π hole (0.43) |
| T1 min (ππ* b) | 3.58 | 9.50 | D0, π hole (0.43) |
| T1 min (nπ*) | 3.85 | 9.49 | D0, n hole (0.39) |