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 | 33.42 | -1.9229 | 33.40 | -1.9424 |
| 2 | 22.64 | -8.2787 | 22.37 | -8.5500 |
| 3 | 21.36 | -6.9438 | 21.43 | -6.8684 |
| 4 | 27.51 | -12.0483 | 27.44 | -12.1221 |
| 5 | 20.60 | -7.5799 | 20.68 | -7.5029 |
| 6 | 25.20 | -10.4359 | 24.66 | -10.9766 |
| 7 | 10.17 | -11.9698 | 8.17 | -13.9679 |
| 8 | 8.08 | -10.1764 | 5.96 | -12.3013 |
| 9 | 6.32 | -3.4844 | 3.05 | -6.7516 |
| 10 | 22.02 | -1.5325 | 21.94 | -1.6128 |
| 11 | 15.67 | -10.6315 | 14.77 | -11.5306 |
| 12 | 9.48 | -8.6197 | 8.50 | -9.5950 |
| 13 | 6.64 | -5.5599 | 5.43 | -6.7693 |
| 14 | 4.07 | -7.0281 | 2.97 | -8.1345 |
| 15 | 0.20 | -5.0982 | -0.98 | -6.2800 |
| 16 | -0.73 | -4.7339 | -2.07 | -6.0714 |
| 17 | 4.24 | -7.2601 | 2.82 | -8.6800 |
| 18 | -1.73 | -5.7259 | -3.28 | -7.2844 |
| 19 | -4.90 | -3.4965 | -6.56 | -5.1566 |
| 20 | 7.72 | -7.2669 | 5.61 | -9.3743 |
| 21 | 4.84 | -8.6929 | 2.80 | -10.7274 |
| 22 | 13.00 | -6.8122 | 11.20 | -8.6066 |
| 23 | 18.71 | -6.6397 | 16.81 | -8.5470 |
| 24 | 11.90 | -6.2003 | 9.94 | -8.1580 |
| 25 | 12.02 | -6.1740 | 9.90 | -8.2896 |
| 26 | 22.36 | -5.7185 | 20.32 | -7.7499 |
| MD | -6.92 | -8.21 | ||
| MAD | 6.92 | 8.21 | ||
| RMSD | 7.43 | 8.67 | ||