The excitation energy TV (in eV), oscillator strength f (in atomic units) and wavelength λ (in nm) of the first five excited states of IM1 (CFCl2CH2OOOCl), IM2 (CFCl2CH2OOClO) and IM3 (CFCl2CH2OClO2) at the TD-B3LYP level of theory.
| Excited states | IM1 (CFCl2CH2OOOCl) | IM2 (CFCl2CH2OOClO) | IM3 (CFCl2CH2OClO2) | ||||||
|---|---|---|---|---|---|---|---|---|---|
| T V | f | λ | T V | f | λ | T V | f | λ | |
| 1 | 3.01 | 0.0001 | 411.6 | 1.98 | 0.0000 | 625.59 | 3.48 | 0.0016 | 356.4 |
| 2 | 4.07 | 0.0001 | 304.7 | 3.47 | 0.0015 | 357.27 | 4.31 | 0.0641 | 287.3 |
| 3 | 5.02 | 0.0371 | 247.1 | 4.42 | 0.2574 | 280.47 | 4.67 | 0.0015 | 265.4 |
| 4 | 5.12 | 0.0201 | 242.1 | 4.69 | 0.0004 | 263.91 | 5.61 | 0.0663 | 221.0 |
| 5 | 5.72 | 0.1630 | 216.8 | 5.57 | 0.0013 | 222.45 | 5.71 | 0.0611 | 217.0 |