Photoactive Layer of DSSCS Based on Natural Dyes: A Study of Experiment and Theory

Table 1

Calculated transition energies and oscillator strengths TE (OS) and CI coefficients for the six excited states.

States	TE (OS)	CI coefficients	Cal.
1	595.51 (0.1700)	(0.62279) H → L	545 nm
2	508.40 (0.0332)	(0.58102) H − 1 → L
3	357.08 (0.8698)	(0.54625) H → L + 1
4	352.01 (0.9375)	(0.53325) H − 1 → L
5	335.49 (0.2486)	(0.61823) H − 2 → L
6	316.61 (0.0088)	(0.50112) H − 5 → L

Data from TD-M062x/6-31G(d)//B3LYP/6-31G(d).