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Table 1
Ground-state energies and energy differences for neutral (q = 0), anionic (q = −1), and cationic (q = + 1) species.
| Species | Energy [au] | ||
| q = −1 | q = 0 | q = +1 | |
|
|
|||
| Coronene | −920.70323 | −920.702546 | −920.452811 |
| 755-coronene | −920.64816 | −920.604581 | −920.360825 |
| Pyrene | −614.974253 | −614.977292 | −614.725558 |
| 7755-pyrene | −614.90863 | −614.892064 | −614.651359 |
|
|
|||
| △ E [eV] | |||
| q = −1 | q = 0 | q = + 1 | |
|
|
|||
| Coronene | |||
| 755-coronene | 1.50 | 2.67 | 2.50 |
| Pyrene | |||
| 7755-pyrene | 1.79 | 2.32 | 2.02 |
Notes. The ground-state energies and the energy differences for coronene and pyrene and their (5, 7)-ring defected forms are given as obtained at the B3LYP/4-31G level of theory.
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