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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.51 | 0.4908 | -0.14 | 0.8595 |
| 2 | -7.68 | 5.6200 | -2.82 | 10.4838 |
| 3 | -10.00 | 4.3012 | -9.99 | 4.3070 |
| 4 | -5.21 | 13.9879 | -20.71 | -1.5069 |
| 5 | -33.24 | -13.7396 | -34.28 | -14.7821 |
| 6 | -2.48 | 24.4219 | -3.68 | 23.2214 |
| 7 | -39.87 | -1.7656 | -42.22 | -4.1249 |
| 8 | -101.61 | -13.2137 | -101.67 | -13.2747 |
| 9 | -85.36 | 15.6362 | -91.79 | 9.2089 |
| MD | 3.97 | 1.60 | ||
| MAD | 10.35 | 9.09 | ||
| RMSD | 12.71 | 11.39 | ||