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J. Braz. Chem. Soc. vol.18 número8

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Academic year: 2018

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Table 2. Calculated oscillator strengths, f, percent contribution of HOMO → LUMO excitation, %H → L, and longest-wavelength absorption maxima,  λ
Table 3 summarizes the result for quinonoidal bases.
Table 4 summarizes the numerical results for the different methodologies used in the pK a  calculations.
Figure 2. Calculated excitation energies for flavylium cations. Stars de- de-note INDO-CIS single-point calculations on fully optimized AM1  geom-etries; triangles denote TDDFT-PCM single-point calculations at the 31+G(d) level on fully optimized geometrie
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