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 | -29.87 | 1.9734 | -32.06 | -0.2226 |
| 2 | -1.82 | -1.7580 | -0.35 | -0.2921 |
| 3 | 35.63 | -1.6436 | 36.38 | -0.8941 |
| 4 | -12.61 | 6.3267 | -17.37 | 1.5698 |
| 5 | -41.52 | 6.7532 | -44.02 | 4.2484 |
| 6 | -29.09 | 15.9674 | -40.54 | 4.5159 |
| 7 | -26.15 | -1.7523 | -27.88 | -3.4814 |
| 8 | 40.97 | 0.5745 | 38.92 | -1.4758 |
| 9 | -11.69 | 2.9144 | -15.44 | -0.8400 |
| 10 | 25.29 | 6.4859 | 20.50 | 1.7024 |
| 11 | -19.89 | 10.9104 | -28.60 | 2.1969 |
| 12 | 20.09 | 2.4875 | 17.52 | -0.0763 |
| MD | 4.10 | 0.58 | ||
| MAD | 4.96 | 1.79 | ||
| RMSD | 6.64 | 2.32 | ||