Table 6.

Condensed dual descriptor $f^{\left(2\right)}{\left(\mathbf{r}\right)}_k$ over the atoms of the trans-resveratrol molecule 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 actual values have been multiplied by 100 for an easier comparison. H atoms are not shown.

Atom	M11	M11L	MN12L	MN12SX	N12	N12SX	SOGGA11	SOGGA11X
1O	−0.08	−0.19	−0.17	−0.10	−0.23	−0.10	−0.18	−0.07
2O	−0.26	−0.23	−0.22	−0.22	−0.21	−0.21	−0.31	−0.20
3O	−4.63	−4.31	−4.65	−4.17	−4.75	−4.32	−5.44	−4.01
4C	4.39	3.30	3.57	3.63	2.93	3.55	2.93	4.01
5C	−6.55	−5.92	−5.65	−5.99	−4.86	−5.47	−5.34	−5.98
6C	0.63	0.74	0.21	0.33	0.23	0.02	0.73	0.04
7C	7.89	9.90	9.13	8.69	7.95	7.86	8.84	7.97
8C	2.48	1.00	1.17	1.72	1.17	1.65	1.76	1.83
9C	0.67	1.07	1.02	0.67	1.33	0.85	1.09	0.64
10C	1.81	1.25	1.33	1.54	1.20	1.50	1.43	1.72
11C	0.28	0.11	0.17	0.15	0.19	0.24	0.03	0.29
12C	−0.79	−0.52	−0.47	−0.83	−0.37	−0.67	−0.70	−0.86
13C	3.06	4.66	4.26	3.93	4.02	3.60	4.14	3.45
14C	−1.05	−3.92	−3.10	−2.38	−2.77	−2.10	−2.72	−1.92
15C	−2.72	−3.25	−3.03	−2.78	−2.78	−2.66	−2.92	−2.68
16C	−3.24	−2.88	−2.71	−2.85	−2.57	−2.68	−2.95	−2.83
17C	−2.12	−1.11	−1.13	−1.63	−0.71	−1.30	−0.70	−1.63