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. 2024 Aug 6;9(33):35356–35363. doi: 10.1021/acsomega.4c00875

Table 3. Computed Nature, Excitation Energies (ΔE, in eV), Oscillator Strengths (f), and Electric Dipole Moments (μ, in D) for the Lowest Electronic States in Phenylalanine.

state nature ΔECASPT2 f μ
S0 85.8%... ... ... 4.85
S1 67.2% πr πr* 4.66 (4.64)27 0.000053 4.92
S2 71.6% nCOπCO* 5.62 0.00186 3.67
S3 78.3% πr πr* 5.67 0.00265 4.35
S4 80.4% πr πr* 6.12 0.784 4.64