Table 3. Transition Energies and Oscillator Strength (in Parentheses) for the First Five Excited States of 3-Hydroxychromen-4-one, 3-HC, in Gas Phase and in Ethanol Solutiona.
| ΔE (eV) |
||||||
|---|---|---|---|---|---|---|
| transition | CAM-B3LYP/B1 | CAM-B3LYP/B2 | PBE0/B1 | PBE0/B2 | B3LYP/B1 | B3LYP/B2 |
| gas phase | ||||||
| S0 → S1 | 4.42 (.00) | 4.43 (.00) | 4.11 (.10) | 4.11 (.10) | 3.98 (.09) | 3.98 (.09) |
| S0 → S2 | 4.43 (.14) | 4.44 (.13) | 4.20 (.00) | 4.20 (.00) | 4.08 (.00) | 4.08 (.00) |
| S0 → S3 | 5.03 (.02) | 5.03 (.02) | 4.83 (.01) | 4.83 (.01) | 4.69 (.01) | 4.69 (.01) |
| S0 → S4 | 5.57 (.01) | 5.58 (.01) | 5.19 (.02) | 5.20 (.02) | 4.98 (.01) | 4.99 (.01) |
| S0 → S5 | 5.78 (.58) | 5.79 (.57) | 5.34 (.32) | 5.34 (.32) | 5.16 (.29) | 5.16 (.29) |
| PCM/cLR | ||||||
| S0 → S1 | 4.41 (.18) | 4.42 (.18) | 4.11 (.14) | 4.11 (.14) | 3.98 (.13) | 3.99 (.12) |
| S0 → S2 | 4.49 (.00) | 4.50 (.00) | 4.26 (.00) | 4.26 (.00) | 4.14 (.00) | 4.14 (.00) |
| S0 → S3 | 4.98 (.05) | 4.98 (.05) | 4.80 (.05) | 4.80 (.05) | 4.65 (.06) | 4.66 (.05) |
| S0 → S4 | 5.50 (.10) | 5.51 (.10) | 5.12 (.01) | 5.13 (.00) | 4.91 (.01) | 4.92 (.01) |
| S0 → S5 | 5.82 (.69) | 5.82 (.69) | 5.37 (.54) | 5.36 (.53) | 5.18 (.48) | 5.18 (.48) |
| PCM/cLR2 | ||||||
| S0 → S1 | 4.30 | 4.27 | 4.05 | 4.02 | 3.94 | 3.92 |
| S0 → S2 | 4.49 | 4.46 | 4.25 | 4.22 | 4.19 | 4.15 |
| S0 → S3 | 4.93 | 4.90 | 4.78 | 4.75 | 4.67 | 4.64 |
| S0 → S4 | 5.40 | 5.36 | 5.10 | 5.07 | 4.94 | 4.91 |
| S0 → S5 | 5.67 | 5.64 | 5.25 | 5.22 | 5.10 | 5.07 |
| PCM/IBSF | ||||||
| S0 → S1 | 4.40 (.14) | 4.41 (.14) | 4.11 (.11) | 4.11 (.10) | 3.98 (.10) | 3.99 (.09) |
| S0 → S2 | 4.61 (.00) | 4.61 (.00) | 4.38 (.00) | 4.37 (.00) | 4.27 (.00) | 4.26 (.00) |
| S0 → S3 | 4.93 (.04) | 4.94 (.04) | 4.77 (.03) | 4.77 (.03) | 4.61 (.03) | 4.62 (.03) |
| S0 → S4 | 5.44 (.06) | 5.45 (.06) | 5.07 (.01) | 5.08 (.01) | 4.86 (.01) | 4.88 (.01) |
| S0 → S5 | 5.87 (.59) | 5.86 (.58) | 5.38 (.32) | 5.37 (.32) | 5.20 (.29) | 5.19 (.29) |