Table 2.
Vertical excitation energies in eV (oscillator strengths are given in parentheses) of Laurdan in the water environment modeled by implicit COSMO model calculated employing various TD-DFT functionals and basis sets.
| Excited State | PBE0aug-/cc-pVDZ | PBE0/aug-cc-pVTZ | B3LYP/aug-cc-pVDZ | B3LYP/aug-cc-pVTZ |
| S1 | 3.33 (0.46) | 3.34 (0.45) | 3.19 (0.45) | 3.21 (0.44) |
| S2 | 3.69 (0.89 × 10−1) | 3.70 (0.89 × 10−1) | 3.57 (0.62 × 10−1) | 3.58 (0.65 × 10−1) |
| S3 | 3.96 (0.54 × 10−4) | 3.98 (0.67 × 10−4) | 3.88 (0.61 × 10-4) | 3.92 (0.74 × 10−4) |
| S4 | 4.32 (0.21) | 4.33 (0.23) | 4.12 (0.18) | 4.15 (0.20) |
| S5 | 4.67 (0.16 × 10−1) | 4.67 (0.15 × 10−1) | 4.43 (0.14 × 10−1) | 4.44 (0.14 × 10−1) |
| Excited State | PBE0/cc-pVDZ | PBE0/cc-pVTZ | B3LYP/cc-pVDZ | B3LYP/cc-pVTZ |
| S1 | 3.44 (0.37) | 3.44 (0.41) | 3.32 (0.37) | 3.31 (0.41) |
| S2 | 3.82 (0.10) | 3.80 (0.10) | 3.69 (0.73 × 10−1) | 3.68 (0.74 × 10−1) |
| S3 | 3.98 (0.39 × 10−4) | 4.04 (0.64 × 10−4) | 3.90 (0.34 × 10−4) | 3.97 (0.58 × 10−4) |
| S4 | 4.47 (0.29) | 4.44 (0.27) | 4.28 (0.24) | 4.26 (0.22) |
| S5 | 5.11 (0.16 × 10−1) | 5.09 (0.45) | 4.95 (0.27) | 4.95 (0.33) |