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 | 37.91 | -0.4877 | 38.40 | 0.0033 |
| 2 | 22.99 | -2.0081 | 24.47 | -0.5305 |
| 3 | 15.17 | -4.0260 | 17.41 | -1.7886 |
| 4 | 86.02 | 2.8158 | 89.44 | 6.2410 |
| 5 | 46.91 | -7.6867 | 55.97 | 1.3665 |
| 6 | 38.82 | -8.2840 | 50.82 | 3.7236 |
| MD | -3.28 | 1.50 | ||
| MAD | 4.22 | 2.28 | ||
| RMSD | 5.10 | 3.11 | ||