Table 3. Benchmarking Gas-Phase sTDA Q-Band Energies Using Seven Different Functionals and 6-31G(d) Basis Sets with Observed Energies for Six Different Phthalocyanines Optimized in Gas Phase at the BP86/def2-SVP+D3BJ Level of Theory.
| exp. (eV)a | B3LYP | BP86 | CAM-B3LYP | LC-BLYP | M06 | TPSSh | ωB97X | |
|---|---|---|---|---|---|---|---|---|
| H2Pc | 1.77 | 2.05 | 2.04 | 1.90 | 2.05 | 1.91 | 2.20 | 2.00 |
| 1.87 | 2.11 | 2.13 | 2.03 | 2.10 | 1.98 | 2.27 | 2.05 | |
| H2[(α-MeO)8Pc] | 1.61 | 1.72 | 1.58 | 1.70 | 1.880 | 1.62 | 1.80 | 1.74 |
| 1.65 | 1.74 | 1.61 | 1.72 | 1.97 | 1.64 | 1.82 | 1.92 | |
| H2[(β-MeO)8Pc] | 1.76 | 1.98 | 1.91 | 1.88 | 2.04 | 1.86 | 2.10 | 2.00 |
| 1.86 | 2.05 | 2.04 | 2.02 | 2.08 | 1.93 | 2.15 | 2.03 | |
| ZnPc | 1.83 | 2.10 | 2.11 | 1.98 | 2.11 | 1.96 | 2.25 | 2.05 |
| Zn[(α-MeO)8Pc] | 1.65 | 1.82 | 1.68 | 1.81 | 2.02 | 1.71 | 1.90 | 1.97 |
| Zn[(β-MeO)8Pc] | 1.83 | 2.02 | 1.92 | 1.97 | 2.09 | 1.89 | 2.13 | 2.03 |
a
UV–vis spectra measured in chloroform.