Table 1. Energy of the Highest-Occupied Molecular Orbital (HOMO) of Bz, BDA, CuPc, and PTCDA in the Gas Phase, Calculated with PBE, HSE, OT-RSH, and GW (Taken from References (30, 88, 97 and 107)), Compared with Experimental Values (Taken from References (61 and 112−114)) for the Ionization Potential (IP)a.
| PBE | HSE | OT-RSH | GW | experimental IP | |
|---|---|---|---|---|---|
| Bz | –6.3 | –6.9 | –9.3 | –9.4 | 9.3 |
| BDA | –4.2 | –4.8 | –7.1 | –7.3 | 7.3 |
| CuPc | –4.9 | –5.0 | –6.2 | –6.2 | 6.4 |
| PTCDA | –6.1 | –6.5 | –8.1 | –8.0 | 8.2 |
a
All quantities are given in units of eV.