Table 2.

HOMO and LUMO orbital energies (in eV), ionization potentials I and electron affinities A (in eV), and global electronegativity χ, total hardness η, global electrophilicity ω, electroaccepting power (${\omega }^{+}$), and net electrophilicity $\mathrm{\Delta }{\omega }^{\pm }$ of trans-resveratrol calculated with the M11, M11L, MN12L, MN12SX, N12, N12SX, SOGGA11 and SOGGA11X density functionals and the Def2TZVP basis set using water as a solvent simulated with the SMD parametrization of the IEF-PCM model. The upper part of the table shows the results derived assuming the validity of Koopmans’ theorem and the lower part shows the results derived from the calculated vertical I and A.

Property	HOMO	LUMO	${\mathbf{\chi }}_{\mathit{K}}$	${\mathbf{\eta }}_{\mathit{K}}$	${\mathbf{\omega }}_{\mathit{K}}$	${\mathbf{\omega }}_{\mathit{K}}^{-}$	${\mathbf{\omega }}_{\mathit{K}}^{+}$	$\mathbf{\Delta }{\mathbf{\omega }}_{\mathit{K}}^{\pm }$
M11	−7.885	0.274	3.806	8.160	0.887	4.188	0.382	4.570
M11L	−5.116	−2.273	3.695	2.844	2.400	6.825	3.131	9.956
MN12L	−4.882	−1.848	3.365	3.034	1.867	5.605	2.240	7.846
MN12SX	−5.416	−1.819	3.617	3.597	1.819	5.672	2.054	7.726
N12	−4.614	−1.976	3.295	2.638	2.057	5.927	2.632	8.559
N12SX	−5.257	−1.733	3.495	3.524	1.733	5.435	1.940	7.374
SOGGA11	−4.919	−2.307	3.613	2.612	2.498	6.966	3.354	10.320
SOGGA11X	−6.234	0.980	3.607	5.253	1.238	4.608	1.001	5.609
Property	I	A	$\mathbf{\chi }$	$\mathbf{\eta }$	$\mathbf{\omega }$	${\mathbf{\omega }}^{-}$	${\mathbf{\omega }}^{+}$	$\mathbf{\Delta }{\mathbf{\omega }}^{\pm }$
M11	5.837	1.806	3.822	4.031	1.811	5.786	1.964	7.750
M11L	5.363	2.033	3.698	3.330	2.053	6.163	2.465	8.628
MN12L	5.114	1.651	3.383	3.462	1.652	5.212	1.830	7.042
MN12SX	5.434	1.838	3.636	3.596	1.838	5.718	2.083	7.801
N12	4.911	1.665	3.288	3.246	1.666	5.178	1.890	7.068
N12SX	5.259	1.769	3.514	3.490	1.769	5.514	1.999	7.513
SOGGA11	5.220	1.993	3.606	3.227	2.015	6.035	2.428	8.463
SOGGA11X	5.491	1.771	3.631	3.719	1.772	5.593	1.962	7.554