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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.68 | -1.4925 | 3.09 | -0.0755 |
| 2 | 3.85 | -1.1673 | 5.00 | -0.0236 |
| 3 | 14.32 | -4.4808 | 17.80 | -1.0041 |
| 4 | 11.38 | -4.7354 | 15.06 | -1.0583 |
| 5 | 14.81 | -5.8832 | 19.23 | -1.4629 |
| 6 | 11.72 | -5.2837 | 16.83 | -0.1724 |
| 7 | 10.50 | -6.2424 | 15.99 | -0.7499 |
| 8 | -0.45 | -0.9838 | 0.62 | 0.0918 |
| 9 | -1.13 | -2.6320 | 1.91 | 0.4139 |
| 10 | -1.22 | -2.6734 | 1.59 | 0.1385 |
| 11 | -4.56 | -7.1753 | 2.63 | 0.0119 |
| 12 | -3.77 | -7.9671 | 4.01 | -0.1865 |
| 13 | -1.51 | -11.2500 | 9.72 | -0.0230 |
| 14 | -6.06 | -10.6532 | 4.32 | -0.2747 |
| 15 | -4.56 | -16.2246 | 11.01 | -0.6511 |
| 16 | 0.44 | -1.0719 | 1.81 | 0.3007 |
| 17 | 0.90 | -2.3923 | 3.90 | 0.6109 |
| 18 | -0.28 | -2.5975 | 2.68 | 0.3578 |
| 19 | 1.09 | -3.4608 | 4.97 | 0.4197 |
| 20 | -1.69 | -4.3990 | 2.89 | 0.1794 |
| 21 | -0.35 | -5.9701 | 5.88 | 0.2627 |
| 22 | 1.12 | -5.9715 | 6.55 | -0.5416 |
| MD | -5.21 | -0.16 | ||
| MAD | 5.21 | 0.41 | ||
| RMSD | 6.39 | 0.55 | ||