TABLE 2.

Wavelengths of p-, α- and β-excitations in nm as calculated at the CD-evGW/BSE@DFT level employing different reference functionals. In order to highlight the dependence on the geometry, all calculations were performed both on the geometry as optimized using the reference functional as well as on the geometry as optimized using the range-separated hybrid (RSH) functional CAM-B3LYP. Experimental values are also given.

Geometry	Geometry optimization			CAM-B3LYP (RSH) geometry
Functional	PBE0	B3LYP	BHLYP	RSH	PBE0	B3LYP	BHLYP	Exp. Guidez and Aikens, (2013); Sony and Shukla, (2007); Klevens and Platt, (1949); Biermann and Schmidt, (1980); Bree and Lyons, (1960)
p-Excitation	614	505	465	470	484	487	468	455–477
α-Excitation	370	369	349	354	359	360	351	373–393
β-Excitation	270	269	260	265	264	264	261	272–275