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. 2016 Jun 21;7(9):5775–5785. doi: 10.1039/c6sc02548j

Table 2. Absorption energies (Eabs) and oscillator strengths (f) calculated for 8.

Method ε r b E abs/λmax (eV/nm) Character f
S 1
TD-DFT/B3LYP a 1(g.p) 3.433/361 π → π* 0.70
ADC(2) a 1 3.656/339 n → π* 2 × 10–3
80 3.310/375 π → π* 0.87
S 2
TD-DFT/B3LYP a 1(g.p) 3.716/334 n → π* 9 × 10–5
ADC(2) a 1 3.684/337 π → π* 0.85
80 4.004/310 n → π* 0.02

aEmploying def2-SVP basis set.

bDielectric constant.