Species | Method TD-DFT/PCM lmax [nm] | Oscillator Strength | Energies and Oscillator Strengths | Experimental Reported [1] lmax [nm] |
Indigo | 508.51 | 0.4369 | 148 149 Singlet (HOMO®LUMO) | 591 |
| 282.51 | 1.0137 | 147 149 Singlet (HOMO-1®LUMO) 146 149 Singlet (HOMO-2®LUMO) 145 149 Singlet (HOMO-3®LUMO) 144 149 Singlet (HOMO-4®LUMO) | 320 |
| 251.32 | 0.5974 | 144 149 Singlet (HOMO®LUMO) 148 151 Singlet (HOMO®LUMO + 2) | 250 |