Table 7.

Photovoltaic properties of studied molecules at DFT/B3LYP/6-3IG level in the gas and solvent phases.

D-π-A (position 3) gas
Dye	LHE	$E_{ox}^{dye\ast }$ (eV)	$\Delta G_{inject}$ (eV)	$\Delta G_{dye}^{regen}$ (eV)	Voc $\left(eV\right)$	|VRP| $\left(eV\right)$	ԏ (ns)
D1-CM-A1	0.689	−7.576	−11.576	0.91668	0.54005	−3.76668	8.42
D2-CM-A2	0.907	−7.495	−11.495	0.62823	0.75393	−3.47823	2.81
D3-CM-A3	0.380	−7.848	−11.884	1.04104	0.34194	−3.89104	27.48
D4-CM-A4	0.346	−7.848	−11.848	1.04104	0.39582	−3.89104	15.42
D5-CM-A5	0.294	−8.289	−12.228	1.51398	−0.06623	−4.36398	39.56
D6-CM-A6	0.430	−7.935	−11.935	1.30145	−0.14705	−4.15145	26.25
D-π-A (position 3) solvent
D1-CM-A1	0.856	−8.041	−12.041	1.15206	0.6685	−4.00206	4.79
D2-CM-A2	0.913	−7.235	−11.235	0.53001	0.7343	−3.38001	3.08
D3-CM-A3	0.527	−7.669	−11.669	0.90308	0.4045	−3.75308	18.35
D4-CM-A4	0.761	−7.352	−11.352	0.77464	0.3648	−3.62464	4.99
D5-CM-A5	0.463	−8.228	−12.228	1.39397	0.0802	−4.24397	21.69
D6-CM-A6	0.411	−7.788	−11.788	1.19968	−0.0455	−4.04968	29.00