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 | 1.63 | 2.6346 | 2.22 | 3.2195 |
| 2 | -19.62 | -6.3226 | -12.02 | 1.2777 |
| 3 | -1.47 | 12.8290 | -1.54 | 12.7613 |
| 4 | 8.40 | 27.6046 | -12.63 | 6.5703 |
| 5 | -10.90 | 8.5971 | -12.30 | 7.1992 |
| 6 | -9.40 | 17.5025 | -10.76 | 16.1390 |
| 7 | -27.37 | 10.7325 | -30.91 | 7.1904 |
| 8 | -111.39 | -22.9907 | -111.53 | -23.1336 |
| 9 | -82.64 | 18.3563 | -92.24 | 8.7631 |
| MD | 7.66 | 4.44 | ||
| MAD | 14.17 | 9.58 | ||
| RMSD | 16.11 | 11.52 | ||