. 2022 Aug 11;7(33):29475–29482. doi: 10.1021/acsomega.2c03118

6-31G(d,p) Gibbs Free Energies in Aqueous Solution^a.

system	E_(ZPE)	ΔE_(ZPE)	ΔG_aq²⁹⁸	ΔΔG_aq²⁹⁸	μ_aq
A (singlet)	–1357.355757	0	–1357.42389	0	0.99
A^–* (doublet)	–1357.37611	–12.77	–1357.503923	–50.22	7.66
A^+* (doublet)	–1357.083158	171.06	–1357.207686	135.67	1.76
³A (triplet)	–1357.263496	57.89	–1357.333234	56.89	4.37
A^– (singlet)	–1356.804117	346.16	–1356.953373	295.25	26.15
³A^– (triplet)	–1356.758465	374.81	–1356.883861	338.87	8.27
³B^– (triplet)	–1168.185632	0	–1168.301414	0	5.13
B^– (singlet)	–1168.191946	–3.96	–1168.306845	–3.41	13.37
B (singlet)	–1168.802352	–386.99	–1168.855139	–347.47	2.82
B^* (doublet)	–1168.167575	11.33	–1168.221462	50.17	2.98
²C^* (doublet)	–1318.512696		–1318.574412		2.91

Absolute energies, relative energies and dipole moments are in au, kcal/mol and Debye, respectively. Labels of the different systems refer to Scheme 1.

Table 1. B3LYP/6-31G(d,p) Zero-Point Energy Corrected Electronic Energies in Gas Phase, and IEFPCM-B3LYP/6-31G(d,p) Gibbs Free Energies in Aqueous Solutiona.

Table 1. B3LYP/6-31G(d,p) Zero-Point Energy Corrected Electronic Energies in Gas Phase, and IEFPCM-B3LYP/6-31G(d,p) Gibbs Free Energies in Aqueous Solution^a.