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. Author manuscript; available in PMC: 2023 Jul 21.
Published in final edited form as: Results Chem. 2023 Jan 5;5:100770. doi: 10.1016/j.rechem.2023.100770

Table 3.

The vertical excitation energies of Phe and F5Phe using the default solvation method and the TD-SCF/DFT/BPV86/6-311G++ basis set (the nature of the excited states are in parenthesis).

Compound Calculated vertical excitation energy (eV)
no solvent
 acetonitrile
s0→s1 s0→s2 s0→s3 s0→s1 s0→s2 s0→s3
Phe 3.0695
(π*)		 3.1703
(π*)		 3.5548
(σ*)		 3.0713
(π*)		 3.3078
(π*)		 3.7344
(σ*)
Phe 1.3118 2.5018 2.8219 2.7802 3.3774 3.5137
F5Phe 2.4549
(π*)		 2.5856
(σ*)		 2.6484
(σ*)		 2.4350
(π*)		 2.5556
(σ*)		 2.5936
(σ*)
F5Phe† 0.5767 0.8452 1.0802 0.8981 1.0078 1.3025
†

- these calculations were done using the zwitterion structure of the amino acids.