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 | 0.47 | -1.0564 | 1.34 | -0.1779 |
| 2 | 2.42 | 0.8156 | 2.32 | 0.7099 |
| 3 | 2.89 | 0.9445 | 3.32 | 1.3758 |
| 4 | 1.48 | -0.3182 | 2.16 | 0.3664 |
| 5 | 1.69 | -0.4083 | 2.10 | -0.0001 |
| 6 | 2.85 | 0.9212 | 2.70 | 0.7702 |
| 7 | 1.17 | -1.0116 | 1.89 | -0.2874 |
| 8 | 1.39 | -0.9711 | 1.91 | -0.4457 |
| 9 | 2.43 | -0.1346 | 2.76 | 0.1947 |
| 10 | 3.30 | 0.6281 | 3.33 | 0.6543 |
| MD | -0.06 | 0.32 | ||
| MAD | 0.72 | 0.50 | ||
| RMSD | 0.79 | 0.62 | ||