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Computed Franck–Condon vertical CASPT2 excitation energies for gadusol and gadusolate under various conditions.
| Compound | ECASPT2 [eV] (nm) | ||||
|---|---|---|---|---|---|
| Gas phase[a] | Water (PCM)[a] | CH3CN (PCM)[a] | Water (PCM)[b] | CH3CN (PCM)[b] | |
| gadusol | 5.23 (237) | 5.12 (242) | 5.04 (239) | 4.91 (245) | 5.14 (241) |
| gadusolate | 4.85 (248) | 4.71 (263) | 4.77 (260) | 4.54 (273) | 4.63 (268) |
[a] 6-31G* basis set. [b] ANO-L-VDZ basis set.
