Table 2

Species	λ_ab	f	Assignment
1	365	0.85	HOMO-1 ^→ LUMO (0.70) HOMO-1 ^→ LUMO+2 (0.12)
2	365	0.62	HOMO → LUMO (-0.31) HOMO → LUMO+1 (-0.32) HOMO-1 → LUMO (0.43)
3	365	0.52	HOMO → LUMO (0.60) HOMO → LUMO+2 (0.14)
4	370	0.60	HOMO → LUMO (0.59) HOMO → LUMO+2 (0.12)
5	365	0.57	HOMO → LUMO (0.58) HOMO → LUMO+1 (0.17)
6	368	0.59	HOMO → LUMO (0.45) HOMO → LUMO+1 (0.20) HOMO ^→ LUMO+2 (0.22)
Exp^a	360

^a Experimental data for 1 in chloroform [25].

Table 2: The absorption wavelengths λ_abs (in nm), the oscillator strength f, and main assignments (coefficient) of 1–6 in chloroform obtained at the TD-B3LYP/6- 31G(d,p)//B3LYP/6-31G(d,p) level, along with available experimental data.