Table 5. FLU Values of Compounds in Their S0 and T1 States at (U)B3LYP/6-311G(d,p) (Normal Print) and (U)M06-2X/6-311G(d,p) (Italics) Levels.
| Compound | S0 | T1 | ΔFLUT1-S0 |
|---|---|---|---|
| C8H8 | 0.056, 0.062 | 0.001, 0.001 | –0.055, –0.062 |
| C12H12 | 0.042, 0.051 | 0.002, 0.008 | –0.040, –0.043 |
| C16H16 | 0.029, 0.041 | 0.002, 0.006 | –0.027, –0.036 |
| C20H20 | 0.023, 0.034 | 0.001, 0.011 | –0.022, –0.023 |
| [5]CCHD | 0.037, 0.046 | 0.015, 0.026 | –0.023, –0.019 |
| [5]CCPD | 0.036, 0.046 | 0.016, 0.028 | –0.020, –0.018 |
| [5]CFU | 0.018, 0.022 | 0.009, 0.012 | –0.009, –0.009 |
| [5]CPP | 0.017, 0.016 | 0.016, 0.017 | –0.000, 0.001 |