All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
BMK | BMK-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -16.19 | -0.9934 | -15.89 | -0.6856 |
2 | -0.05 | -1.9512 | 0.50 | -1.3955 |
3 | 5.50 | -1.2982 | 5.91 | -0.8921 |
4 | -1.96 | -8.9607 | -0.82 | -7.8182 |
5 | -0.31 | -0.4091 | 0.33 | 0.2325 |
6 | 1.12 | -0.2849 | 1.70 | 0.3026 |
7 | -4.23 | -1.0271 | -3.64 | -0.4376 |
8 | -1.78 | -0.4774 | -1.32 | -0.0193 |
9 | -2.63 | -0.8329 | -2.21 | -0.4082 |
10 | -18.74 | -1.2370 | -18.46 | -0.9618 |
11 | -11.09 | -1.0855 | -10.78 | -0.7842 |
12 | -9.27 | -0.6737 | -9.10 | -0.4951 |
13 | -7.02 | -0.7188 | -6.71 | -0.4065 |
14 | -7.10 | -0.7986 | -6.79 | -0.4899 |
15 | -7.23 | -0.6288 | -6.85 | -0.2515 |
16 | -7.18 | -0.7765 | -6.81 | -0.4098 |
17 | -3.71 | -0.7109 | -3.17 | -0.1657 |
18 | -4.72 | -0.8239 | -4.55 | -0.6503 |
19 | -14.15 | -2.1517 | -13.84 | -1.8427 |
20 | 4.24 | -0.4567 | 4.62 | -0.0765 |
21 | -15.06 | -2.4559 | -14.61 | -2.0064 |
22 | -12.95 | -1.8476 | -12.71 | -1.6076 |
23 | -10.70 | -2.0994 | -10.29 | -1.6913 |
24 | -15.22 | -2.4160 | -14.54 | -1.7378 |
25 | -4.88 | -1.5769 | -4.42 | -1.1211 |
26 | -5.12 | -1.2193 | -4.69 | -0.7864 |
27 | -3.99 | -1.2856 | -3.60 | -0.9010 |
28 | -7.49 | -1.5862 | -7.02 | -1.1171 |
29 | -8.03 | -1.8319 | -7.46 | -1.2566 |
30 | -5.48 | -1.2783 | -5.26 | -1.0569 |
31 | -0.39 | -1.0944 | -0.31 | -1.0066 |
32 | -11.39 | -0.5937 | -11.15 | -0.3548 |
33 | -9.09 | -0.6899 | -8.84 | -0.4413 |
34 | 2.51 | -0.1906 | 2.77 | 0.0730 |
35 | -9.87 | -0.4726 | -9.66 | -0.2645 |
36 | -0.32 | -0.3240 | 0.16 | 0.1609 |
37 | -3.84 | -0.9355 | -3.34 | -0.4362 |
38 | -26.17 | -3.6656 | -25.67 | -3.1743 |
39 | -28.08 | -3.9828 | -27.47 | -3.3704 |
40 | -29.81 | -4.4101 | -29.14 | -3.7408 |
41 | -14.54 | -1.4368 | -14.35 | -1.2507 |
42 | -8.55 | -2.1545 | -7.07 | -0.6718 |
43 | -3.23 | -0.9295 | -2.50 | -0.1999 |
MD | -1.51 | -1.06 | ||
MAD | 1.51 | 1.10 | ||
RMSD | 2.12 | 1.73 |