Table 3.

Detailed results for our QM-NBB calculations with the SMD solvent. Free energies reported in kcal·mol⁻¹.

Molecule	M06-2X/ 6-31G(d)	OLYP/ DZP	B3LYP/ 6-31G(d)	PBE0/ 6-31G(d)	BLYP/ DZP	BLYP/ def2-SV(P)	Expt.
1	−21.56 ± 0.2	−21.23 ± 1.2	−20.74 ± 0.6	−21.05 ± 0.5	−19.96 ± 0.9	−17.60 ± 0.2	−23.62 ± 0.3
2	−2.20 ± 0.4	−2.56 ± 0.1	−1.67 ± 0.2	−2.34 ± 0.3	−2.51 ± 0.2	−0.40 ± 0.1	−2.49 ± 0.9
3	−4.58 ± 0.0	−4.84 ± 0.3	−3.91 ± 0.2	−4.64 ± 0.2	−4.73 ± 0.1	−2.61 ± 0.2	−4.78 ± 0.3
4	−4.84 ± 0.2	−4.79 ± 0.2	−3.99 ± 0.2	−4.77 ± 0.2	−4.66 ± 0.1	−2.57 ± 0.1	−4.45 ± 0.2
5	−3.57 ± 0.5	−4.23 ± 0.2	−3.02 ± 0.3	−3.69 ± 0.5	−4.35 ± 0.0	−2.16 ± 0.1	−5.33 ± 0.1
6	−4.83 ± 0.6	−4.83 ± 0.2	−4.03 ± 0.5	−4.76 ± 0.6	−4.66 ± 0.1	−2.73 ± 0.1	−5.26 ± 0.2
9	−8.00 ± 0.4	−7.48 ± 0.5	−7.61 ± 0.2	−7.65 ± 0.2	−7.87 ± 0.7	−5.97 ± 0.5	−8.24 ± 0.8
10	−5.86 ± 0.3	−4.88 ± 0.5	−5.05 ± 0.2	−5.32 ± 0.2	−5.06 ± 0.4	−3.70 ± 0.5	−6.24 ± 0.4
11	−6.81 ± 0.4	−6.57 ± 0.4	−6.36 ± 0.4	−6.49 ± 0.2	−6.84 ± 0.4	−5.13 ± 0.5	−7.78 ± 0.8
12	−3.53 ± 0.3	−4.29 ± 0.3	−3.26 ± 0.2	−3.70 ± 0.4	−4.39 ± 0.2	−2.36 ± 0.3	−4.44 ± 0.2
13	−4.69 ± 0.2	−4.68 ± 0.1	−4.01 ± 0.2	−4.65 ± 0.2	−4.50 ± 0.1	−2.65 ± 0.1	−5.03 ± 0.4
14	−3.24 ± 0.2	−4.14 ± 0.2	−3.11 ± 0.2	−3.53 ± 0.3	−4.16 ± 0.3	−1.97 ± 0.3	−4.09 ± 0.2
15	−3.80 ± 0.2	−4.46 ± 0.2	−3.74 ± 0.3	−4.13 ± 0.2	−4.56 ± 0.3	−2.84 ± 0.3	−4.51 ± 0.1
16	−3.33 ± 0.1	−3.23 ± 0.1	−2.94 ± 0.1	−3.28 ± 0.1	−3.25 ± 0.1	−1.83 ± 0.1	−3.20 ± 0.3
17	−2.83 ± 0.4	−3.29 ± 0.4	−2.64 ± 0.3	−3.02 ± 0.5	−3.06 ± 0.2	−1.61 ± 0.2	−2.53 ± 0.3
19	−3.24 ± 0.1	−3.68 ± 0.0	−2.26 ± 0.0	−3.50 ± 0.1	−3.21 ± 0.0	−1.08 ± 0.0	−3.78 ± 0.1
20	−1.79 ± 0.0	−2.02 ± 0.1	−0.78 ± 0.1	−2.01 ± 0.0	−1.62 ± 0.2	0.66 ± 0.1	−2.78 ± 0.1
21	−8.94 ± 0.2	−9.07 ± 0.2	−8.05 ± 0.1	−9.03 ± 0.2	−8.71 ± 0.3	−6.48 ± 0.2	−7.63 ± 0.1
22	−7.20 ± 0.3	−6.91 ± 0.3	−6.07 ± 0.4	−7.06 ± 0.3	−6.59 ± 0.3	−4.37 ± 0.5	−6.78 ± 0.1
23	−7.75 ± 0.3	−8.23 ± 0.2	−6.37 ± 0.2	−7.93 ± 0.3	−7.79 ± 0.3	−4.14 ± 0.3	−9.34 ± 0.6
24	−5.74 ± 0.2	−6.56 ± 0.1	−4.45 ± 0.2	−6.08 ± 0.1	−6.03 ± 0.2	−2.95 ± 0.2	−7.43 ± 0.6
RMSD	0.97 ± 0.1	0.89 ± 0.2	1.53 ± 0.1	0.99 ± 0.1	1.09 ± 0.2	2.91 ± 0.1
T-S	0.93	0.85	0.90	0.87	0.83	0.81
τ	0.80	0.83	0.82	0.84	0.81	0.80
MdnSD	0.43	0.15	1.02	0.50	0.37	2.38