Table 6. Computed Vertical Absorption Energies (EVA), Vertical Emission Energies (EVE), and Band Origin (Te) for Tyrosinea.
EvA |
EvE |
Te |
||||
---|---|---|---|---|---|---|
S1 state | eV | nm | eV | Nm | eV | nm |
CASSCF | 4.83 | 257 | 4.42 | 281 | 4.59 | 270 |
CASPT2 | 4.49 | 276 | 4.15 | 299 | 4.28 | 290 |
Experimental27,28 | 4.402 | 282 | 4.09 | 304 | - | - |
Available experimental data are also included.