Table 1.

HOMO (Higher Occupied Molecular Orbital) and LUMO (Lower Unoccupied Molecular 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 cis-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 (Solvent Model Density) parametrization of the IEF-PCM model (Integral Equation Formalism-Polarized Continuum 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	−8.153	0.692	3.731	8.845	0.787	3.992	0.261	4.252
M11L	−5.247	−2.088	3.667	3.159	2.129	6.289	2.622	8.910
MN12L	−5.016	−1.663	3.339	3.354	1.663	5.205	1.865	7.070
MN12SX	−5.589	−1.578	3.584	4.011	1.601	5.245	1.661	6.905
N12	−4.720	−1.882	3.301	2.838	1.920	5.667	2.366	8.034
N12SX	−5.414	−1.538	3.476	3.876	1.559	5.097	1.622	6.719
SOGGA11	−5.023	−2.203	3.613	2.820	2.314	6.611	2.998	9.609
SOGGA11X	−6.445	−0.712	3.578	5.733	1.117	4.381	0.802	5.183
Property	I	A	$\mathbf{\chi }$	$\mathbf{\eta }$	$\mathbf{\omega }$	${\mathbf{\omega }}^{-}$	${\mathbf{\omega }}^{+}$	$\mathbf{\Delta }{\mathbf{\omega }}^{\pm }$
M11	6.030	1.421	3.725	4.608	1.506	5.162	1.437	6.599
M11L	5.502	1.834	3.668	3.668	1.834	5.732	2.064	7.795
MN12L	5.258	1.455	3.356	3.804	1.481	4.878	1.521	6.399
MN12SX	5.611	1.595	3.603	4.016	1.616	5.285	1.682	6.967
N12	5.025	1.562	3.294	3.462	1.566	4.996	1.703	6.699
N12SX	5.422	1.571	3.496	3.851	1.587	5.163	1.667	6.830
SOGGA11	5.323	1.887	3.605	3.436	1.891	5.799	2.194	7.993
SOGGA11X	5.688	1.512	3.600	4.176	1.552	5.165	1.565	6.730