Table 2.

Main absorption wavelengths (λ), vertical singlet electronic energies (ΔE), oscillator strengths (f), and main configuration for the examined Meso compounds in water solvent, computed at M06/6-31G** level of theory.

Compound	Excited State	λ (nm)	ΔE (eV)	f	Main Configuration
Meso-Fb	S1	585	2.12	0.024	H→L (45%), H-1→L+1 (24%)
	S2	553	2.24	0.031	H→L+1 (38%), H-1→L (31%),
Meso-Zn	S1	557	2.23	0.027	H→L (62%), H-1→L+1 (38%)
	S2	551	2.25	0.001	H-1→L (50%), H→L+1 (50%)
Meso-Pd	S1	533	2.33	0.024	H→L (61%), H-1→L+1 (38%)
	S2	528	2.35	0.000	H-1→L (53%), H→L+1 (46%)
Meso-FbAu	S1	588	2.11	0.024	H→L (44%), H-1→L+1 (23%), H→L+1 (20%)
	S2	555	2.23	0.037	H→L+1 (39%), H-1→L (28%), H→L (21%)
Meso-ZnAu	S1	560	2.22	0.025	H→L (62%), H-1→L+1 (38%)
	S2	554	2.24	0.008	H→L+1 (53%), H-1→LUMO (46%)
Meso-PdAu	S1	533	2.32	0.020	H→L (60%), H-1→L+1 (39%)
	S2	529	2.34	0.004	H→L+1 (50%), H-1→L (49%)