. 2021 Jul 22;1246:131165. doi: 10.1016/j.molstruc.2021.131165

Table 4.

UV-vis excitation energy and oscillator strength for DPDS.

Experimental		Energy	Theoretical		Oscillator strength	Symmetry	Major Contributions
λ_max (nm)	Band gap (eV)	Energy	λ_max (nm)	Band gap (eV)	Oscillator strength	Symmetry	Major Contributions
270	4.23806	37720	265	4.67924	0.0576	Singlet-A	H-1→L+1 (12%), HOMO→LUMO (86%)
		42394	235	5.27659	0.0000	Singlet-A	HOMO→L+2 (25%), HOMO→L+3 (12%), HOMO→L+4 (60%)
		42922	232	5.34482	0.0008	Singlet-A	HOMO→L+3 (83%), HOMO→L+4 (12%)
		43603	229	5.41484	0.0060	Singlet-A	HOMO→L+1 (16%), HOMO→L+2 (56%), HOMO→L+4 (26%)
		44420	225	5.51111	0.0722	Singlet-A	H-1→LUMO (30%), HOMO→L+1 (52%), HOMO→L+2 (15%)
		45650	219	5.66210	0.0014	Singlet-A	H-4→L+3 (31%), H-1→L+3 (63%)