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 | 7.39 | -2.4249 | 9.49 | -0.3165 |
2 | 7.78 | -1.8839 | 9.41 | -0.2461 |
3 | 8.59 | -2.7828 | 10.80 | -0.5725 |
4 | 7.13 | -1.9084 | 8.89 | -0.1536 |
5 | 7.26 | -1.4542 | 8.50 | -0.2069 |
6 | 9.02 | -1.8865 | 10.62 | -0.2921 |
7 | 10.18 | -2.8709 | 12.68 | -0.3667 |
8 | 9.56 | -2.3263 | 11.57 | -0.3177 |
9 | 10.22 | -3.3147 | 12.86 | -0.6722 |
10 | 8.42 | -3.0141 | 11.07 | -0.3581 |
11 | 9.15 | -3.8190 | 12.26 | -0.7074 |
12 | 9.20 | -3.5731 | 12.24 | -0.5297 |
13 | 8.84 | -2.3863 | 10.99 | -0.2424 |
14 | 7.77 | -2.3920 | 10.11 | -0.0450 |
15 | 9.51 | -5.5435 | 13.89 | -1.1571 |
16 | 1.18 | -1.2001 | 1.42 | -0.9620 |
17 | 8.90 | -1.7715 | 9.88 | -0.7871 |
18 | 4.47 | -1.8820 | 5.27 | -1.0836 |
19 | 12.28 | -2.6007 | 13.91 | -0.9725 |
20 | 7.20 | -3.4489 | 9.02 | -1.6295 |
21 | 7.50 | -2.6102 | 8.89 | -1.2212 |
22 | 5.97 | -3.1588 | 7.71 | -1.4154 |
23 | 7.75 | -2.7346 | 9.30 | -1.1841 |
24 | 7.15 | -2.6666 | 8.56 | -1.2613 |
25 | 13.53 | -5.7739 | 16.68 | -2.6153 |
26 | 4.47 | -5.2044 | 8.07 | -1.6005 |
27 | 10.22 | -4.9686 | 13.13 | -2.0595 |
28 | 21.00 | -5.0522 | 23.93 | -2.1181 |
29 | 17.94 | -5.5106 | 21.20 | -2.2474 |
30 | 21.49 | -6.4704 | 25.73 | -2.2343 |
31 | 20.33 | -5.0778 | 24.00 | -1.4070 |
32 | 20.96 | -6.5970 | 23.43 | -4.1260 |
33 | 30.25 | -9.3144 | 34.73 | -4.8332 |
34 | 22.95 | -9.4693 | 27.66 | -4.7608 |
35 | 39.68 | -11.7634 | 46.28 | -5.1642 |
36 | 35.41 | -11.6510 | 39.68 | -7.3786 |
MD | -4.18 | -1.59 | ||
MAD | 4.18 | 1.59 | ||
RMSD | 4.97 | 2.30 |