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.
PBE38 | PBE38-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -0.99 | -2.6085 | -0.97 | -2.5924 |
2 | 18.94 | -2.9413 | 18.85 | -3.0271 |
3 | 3.11 | -4.0942 | 3.14 | -4.0618 |
4 | 1.15 | 0.1634 | 1.03 | 0.0383 |
5 | 0.56 | -0.3652 | 0.86 | -0.0692 |
6 | 3.32 | 0.6989 | 3.08 | 0.4637 |
7 | 7.57 | -3.5774 | 7.51 | -3.6420 |
8 | 22.25 | -0.6534 | 22.32 | -0.5812 |
9 | 7.88 | 0.9385 | 7.67 | 0.7309 |
10 | 1.64 | -1.9354 | 2.63 | -0.9519 |
11 | -4.98 | -6.8859 | -1.58 | -3.4850 |
12 | 48.70 | 1.7477 | 48.32 | 1.3706 |
13 | 40.21 | 4.1675 | 39.62 | 3.5770 |
14 | 23.79 | -0.4113 | 23.74 | -0.4622 |
15 | 7.97 | 0.7120 | 8.07 | 0.8143 |
16 | 6.04 | -4.7695 | 6.06 | -4.7475 |
17 | 27.46 | 0.4844 | 27.85 | 0.8682 |
18 | 11.76 | 0.5982 | 11.55 | 0.3918 |
19 | 4.78 | 0.1769 | 4.80 | 0.1976 |
20 | 18.74 | -1.4893 | 18.68 | -1.5539 |
21 | 1.14 | 0.2037 | 1.06 | 0.1208 |
22 | 4.78 | 1.5464 | 4.84 | 1.6076 |
23 | 5.39 | 0.1341 | 5.52 | 0.2585 |
24 | 12.16 | -0.3555 | 12.20 | -0.3236 |
25 | 23.92 | -2.5697 | 23.96 | -2.5253 |
26 | 18.18 | 0.0214 | 18.10 | -0.0641 |
27 | 67.59 | 3.4193 | 67.95 | 3.7814 |
28 | 28.97 | -2.2526 | 29.00 | -2.2200 |
29 | 16.34 | 4.4411 | 16.27 | 4.3686 |
30 | 10.50 | 1.0000 | 10.35 | 0.8513 |
31 | 18.68 | 4.6256 | 18.90 | 4.8514 |
32 | 10.08 | 2.9817 | 9.98 | 2.8841 |
33 | 11.55 | 5.9251 | 10.59 | 4.9660 |
34 | 7.88 | 0.6235 | 7.91 | 0.6503 |
MD | -0.01 | 0.07 | ||
MAD | 2.04 | 1.86 | ||
RMSD | 2.75 | 2.46 |