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.
PBEsol | PBEsol-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 2.80 | 3.7586 | 3.61 | 4.5666 |
2 | -5.98 | -3.9495 | -6.17 | -4.1390 |
3 | 11.07 | 13.6204 | 11.49 | 14.0448 |
4 | -1.43 | 2.4480 | -1.17 | 2.7137 |
5 | -19.57 | -12.5634 | -19.61 | -12.6020 |
6 | -10.14 | -0.1839 | -10.13 | -0.1748 |
7 | -32.47 | -12.3360 | -33.10 | -12.9681 |
8 | -37.68 | -12.3133 | -37.94 | -12.5668 |
9 | -27.04 | -0.6159 | -27.03 | -0.6125 |
10 | -26.43 | 0.4184 | -26.64 | 0.2118 |
11 | -13.19 | 13.1364 | -12.81 | 13.5238 |
12 | -33.92 | -4.6858 | -34.08 | -4.8501 |
13 | -46.57 | -13.8444 | -47.22 | -14.4928 |
14 | -43.59 | -9.6763 | -43.81 | -9.9033 |
15 | -56.19 | -17.3163 | -56.20 | -17.3335 |
16 | -44.97 | 2.1121 | -45.32 | 1.7555 |
17 | -55.81 | -7.3855 | -55.93 | -7.5061 |
18 | -58.99 | 1.4801 | -58.94 | 1.5299 |
19 | -79.67 | -14.8875 | -79.70 | -14.9238 |
20 | -58.87 | 9.8463 | -58.83 | 9.8892 |
21 | -59.44 | 21.3012 | -59.39 | 21.3509 |
22 | -127.90 | -18.8420 | -128.32 | -19.2567 |
23 | -128.72 | 5.5732 | -128.72 | 5.5742 |
24 | -181.07 | -29.5021 | -182.15 | -30.5822 |
25 | -201.85 | 10.8501 | -201.84 | 10.8613 |
MD | -2.94 | -3.04 | ||
MAD | 9.71 | 9.92 | ||
RMSD | 12.12 | 12.39 |