. 2022 Mar 16;7(12):10638–10648. doi: 10.1021/acsomega.2c00285

Table 2. Calculated and Experimental Absorption Values, Transition Energy (ΔE) for the First Excited State (S₀ → S₁), Largest Oscillator Strength (f_o), and % Configuration Interaction (C.I.) for R and M1–M5 at MPW1PW91/6-31G(d,p) in a Chloroform Solvent.

molecule	calc. λ_max (nm)	exp. λ_max (nm)	ΔE	f_o	transitions	% C.I.	μ (D)
R	716	719	1.73	2.12	H → L	69	4.99
M1	788		1.57	1.84	H → L	69	3.14
M2	732		1.70	2.19	H → L	69	4.15
M3	775		1.60	2.06	H → L	69	3.42
M4	732		1.69	2.22	H → L	69	4.58
M5	707		1.65	2.01	H → L	69	4.45

Table 2. Calculated and Experimental Absorption Values, Transition Energy (ΔE) for the First Excited State (S0 → S1), Largest Oscillator Strength (fo), and % Configuration Interaction (C.I.) for R and M1–M5 at MPW1PW91/6-31G(d,p) in a Chloroform Solvent.