. 2018 Mar 2;23(3):559. doi: 10.3390/molecules23030559

Table 1.

Electronic energies of the neutral, positive and negative molecular systems (in au) of Blue-G1, the HOMO, LUMO and SOMO orbital energies (also in au), $J_{I}$ , $J_{A}$ , $J_{H L}$ and $Δ$ SLdescriptors calculated with the eleven density functionals and the Def2TZVPbasis set using water as as solvent simulated with the Solvation Model Density (SMD) parametrization of the Integral Equation Formalism-Polarized Continuum Model (IEF-PCM) model.

	Eo	E+	E-	HOMO	LUMO	SOMO	J(I)	J(A)	J(HL)	$Δ$ HL
CAM-B3LYP	−2395.4460	−2395.2561	−2395.5734	−0.2380	−0.0783	−0.1748	0.0480	0.0490	0.0686	0.0965
LC-wBPE	−2395.0237	−2394.8290	−2395.1654	−0.2812	−0.0560	−0.2234	0.0865	0.0857	0.1217	0.1674
M11	−2395.2791	−2395.0804	−2395.4158	−0.2761	−0.0603	−0.2104	0.0774	0.0764	0.1087	0.1501
M11L	−2395.2507	−2395.0467	−2395.3823	−0.1974	−0.1406	−0.1235	0.0066	0.0090	0.0112	0.0171
MN12L	−2394.3267	−2394.1354	−2394.4448	−0.1850	−0.1254	−0.1122	0.0063	0.0073	0.0097	0.0132
MN12SX	−2394.4578	−2394.2578	−2394.5853	−0.1995	−0.1271	−0.1277	0.0004	0.0004	0.0006	0.0006
N12	−2396.1437	−2395.9620	−2396.2534	−0.1732	−0.1199	−0.1013	0.0086	0.0102	0.0133	0.0186
N12SX	−2395.4309	−2395.2397	−2395.5531	−0.1926	−0.1199	−0.1239	0.0014	0.0023	0.0027	0.0040
wB97	−2396.1313	−2395.9395	−2396.2668	−0.2774	−0.0513	−0.2165	0.0856	0.0842	0.1201	0.1652
wB97X	−2395.9266	−2395.7344	−2396.0603	−0.2715	−0.0546	−0.2102	0.0793	0.0791	0.1120	0.1556
wB97XD	−2395.7877	−2395.5925	−2395.9205	−0.2619	−0.0643	−0.1995	0.0668	0.0685	0.0957	0.1353