Organic Dyes Containing Coplanar Dihexyl-Substituted Dithienosilole Groups for Efficient Dye-Sensitised Solar Cells

Table 5

Transition corresponding to λ_max^Th for the CL1 dye within B3LYP and CAM-B3LYP: T.E.: transition energy (=λ_max^Th) in eV; O.S.: oscillator strength; and Coeff.: the magnitude of the configuration interaction singles coefficients. The most prominent transitions (indicated by the magnitude of the configuration interaction singles coefficients) are highlighted in bold.

Approx.	T.E. (O.S.) (eV)	Involved orbitals (Coeff.)
(1) B3LYP	2.0 (1.17)	H → L (0.71)
(2) CAM-B3LYP	2.7 (1.65)	H → L (0.57), H-1 → L (0.37); H → L + 1 (0.14)