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Table 2
Calculated energies (eV) for the ππ∗ and πσ∗ excited states of C24H12:H2On (n = 0–3) complexes in the Cs energy constraint.
| n | 0 | 1 | 2 | 3 |
|
|
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| ππ∗ vertical | 3.27 | 3.28 | 3.28 | 3.26 |
| πσ∗ vertical | 5.27 | 5.09 | 5.19 | 4.78 |
| ππ∗/πσ∗ vertical gap | 2.00 | 1.81 | 1.91 | 1.52 |
| Cs adiabatic gap | – | 1.79 | 1.57 | 1.44 |
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