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 | 0.99 | -0.5273 | 1.57 | 0.0435 |
| 2 | 1.97 | 0.3585 | 1.93 | 0.3198 |
| 3 | 2.34 | 0.3970 | 2.77 | 0.8217 |
| 4 | 1.47 | -0.3298 | 1.98 | 0.1881 |
| 5 | 1.95 | -0.1440 | 2.30 | 0.2003 |
| 6 | 2.27 | 0.3411 | 2.33 | 0.3979 |
| 7 | 1.48 | -0.6949 | 1.91 | -0.2696 |
| 8 | 1.74 | -0.6148 | 1.97 | -0.3865 |
| 9 | 2.61 | 0.0529 | 2.83 | 0.2691 |
| 10 | 2.92 | 0.2433 | 3.05 | 0.3789 |
| MD | -0.09 | 0.20 | ||
| MAD | 0.37 | 0.33 | ||
| RMSD | 0.42 | 0.38 | ||