Table 5.

Condensed dual descriptor $f^{\left(2\right)}{\left(\mathbf{r}\right)}_k$ over the atoms of the cis-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	−1.01	−0.96	−0.91	−0.77	−0.47	−0.56	−0.20	−0.58
2O	0.15	0.09	0.10	0.07	−0.05	0.05	−0.33	0.07
3O	−6.05	−5.34	−5.69	−5.23	−5.48	−5.28	−6.30	−5.07
4C	4.99	3.74	4.37	4.39	3.64	4.15	3.56	4.62
5C	−9.39	−8.90	−8.34	−8.76	−6.67	−7.72	−6.86	−8.67
6C	3.19	2.46	1.75	1.76	0.38	0.88	0.21	1.53
7C	8.48	10.53	9.62	8.87	7.61	7.84	7.92	7.97
8C	−0.95	−0.67	−0.47	−0.24	1.07	0.89	3.10	0.81
9C	4.40	4.66	4.35	3.91	3.29	3.60	2.00	3.87
10C	0.35	0.39	0.59	0.67	1.17	1.03	1.40	1.01
11C	2.29	0.73	0.84	1.38	0.68	0.94	0.17	1.18
12C	0.20	0.35	0.11	−0.30	0.16	−0.16	0.19	−0.25
13C	−0.07	2.79	2.31	1.38	2.95	2.34	3.65	1.80
14C	1.55	−1.32	−0.64	0.04	−1.04	−0.03	−0.91	0.34
15C	−5.21	−5.13	−4.89	−4.75	−3.75	−4.06	−3.67	−4.42
16C	−2.72	−3.24	−2.87	−2.88	−2.86	−2.95	−3.83	−3.07
17C	−3.56	−2.19	−2.28	−2.93	−1.38	−2.18	−0.98	−2.84