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. 2021 Mar 15;12(11):2831–2836. doi: 10.1021/acs.jpclett.1c00423

Table 2. Summary of Vertical Excitation Energies, ΔE, Oscillator Strengths, f, and Characters of the Sn ← S0 (n = 1, 2, 3) States As Evaluated at the ωB97X-D/ma-def2-SV(P) and ADC(2)/MP2/ma-def2-SV(P) Levels.

    ωB97X-D
ADC(2)
State Char. ΔE (eV) f ΔE (eV) f
S1 ππ* 4.272 0.256 3.533 0.156
S2 nπ* 4.357 0.010 3.701 0.004
S3 ππ* 4.756 0.365 4.120 0.273