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Selected transition energies and wave function of BIa, BILa, and BDILa in the water solution.
| Excited State | Energy [eV] | λ [nm] | f a | |
|---|---|---|---|---|
| BLa b | S1 | 2.995 | 414 | 0.63 |
| BILa c | S1 | 2.959 | 419 | 0.70 |
| BDILa c | S1 | 2.890 | 429 | 0.79 |
a Oscillator strength; b TDDFT method with the CAM-B3LYP function and 6-31G(d,p) basis set; c TDDFT method with the CAM-B3LYP function and 6-31G(d,p) basis set (LanL2DZ basis for I atoms) adding the water solvent environment.
