Table 2. Results of Self-Consistent KS Calculation for Real 3D Azulene in an Optical Cavity: Energy Difference between the Highest Occupied Orbital (HOMO; 24th Orbital) and the Lowest Occupied Orbital (1st orbital), Energy Difference between the Lowest Unoccupied Orbital (LUMO; 25th orbital) and the Highest Occupied Orbital (HOMO), the Total Energy Etot, the Exchange Energy Ex(ee), and the Photon Exchange Energy Ex for Different Levels of Theory.
| theory | 24–1 (eV) | 25–24 (eV) | Etot (eV) | Ex(ee) (eV) | Ex(α) (eV) |
|---|---|---|---|---|---|
| KLI | 16.57 | 2.24 | –1648.39 | –501.79 | 0.00 |
| OEP | 16.68 | 2.42 | –1648.53 | –503.04 | 0.00 |
| KLI-PT | 16.48 | 2.25 | –1644.38 | –502.11 | 3.89 |
| OEP-PT | 16.66 | 2.54 | –1644.71 | –503.67 | 3.79 |