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 | 31.88 | -3.4609 | 31.90 | -3.4353 |
| 2 | 27.20 | -3.7195 | 26.19 | -4.7252 |
| 3 | 23.72 | -4.5824 | 24.15 | -4.1456 |
| 4 | 33.29 | -6.2659 | 32.66 | -6.9043 |
| 5 | 23.71 | -4.4724 | 23.96 | -4.2161 |
| 6 | 30.18 | -5.4584 | 27.29 | -8.3465 |
| 7 | 22.19 | 0.0484 | 14.41 | -7.7276 |
| 8 | 20.23 | 1.9725 | 12.03 | -6.2344 |
| 9 | 20.14 | 10.3382 | 8.85 | -0.9455 |
| 10 | 19.68 | -3.8701 | 19.47 | -4.0806 |
| 11 | 25.92 | -0.3813 | 21.89 | -4.4139 |
| 12 | 19.61 | 1.5118 | 15.27 | -2.8307 |
| 13 | 15.34 | 3.1379 | 10.24 | -1.9558 |
| 14 | 11.87 | 0.7734 | 7.32 | -3.7765 |
| 15 | 8.58 | 3.2784 | 3.81 | -1.4853 |
| 16 | 7.75 | 3.7497 | 2.58 | -1.4245 |
| 17 | 14.51 | 3.0117 | 8.71 | -2.7939 |
| 18 | 8.37 | 4.3746 | 1.88 | -2.1225 |
| 19 | 3.81 | 5.2054 | -2.44 | -1.0429 |
| 20 | 20.02 | 5.0388 | 11.84 | -3.1448 |
| 21 | 17.99 | 4.4612 | 10.10 | -3.4283 |
| 22 | 25.33 | 5.5202 | 18.30 | -1.5058 |
| 23 | 30.99 | 5.6355 | 23.33 | -2.0205 |
| 24 | 24.37 | 6.2734 | 16.59 | -1.5063 |
| 25 | 24.41 | 6.2172 | 15.92 | -2.2698 |
| 26 | 34.71 | 6.6328 | 26.60 | -1.4734 |
| MD | 1.73 | -3.38 | ||
| MAD | 4.21 | 3.38 | ||
| RMSD | 4.74 | 3.94 | ||