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. 2020 Jul 14;10(44):26433–26442. doi: 10.1039/d0ra04707d

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