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

Table 3. 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 Gas Medium.

molecule	calc. λ_max (nm)	ΔE	f_o	transitions	% C.I.
R	673	1.84	1.88	H → L	70
M1	728	1.70	1.73	H → L	70
M2	685	1.81	1.97	H → L	70
M3	721	1.72	1.88	H → L	70
M4	686	1.81	2.01	H → L	70
M5	699	1.77	1.94	H → L	70

Table 3. 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 Gas Medium.