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 | -34.87 | 8.9289 | -40.52 | 3.2780 |
| 2 | -54.70 | 4.5986 | -57.82 | 1.4774 |
| 3 | -17.55 | 12.4476 | -24.39 | 5.6101 |
| 4 | -25.42 | 7.6750 | -29.84 | 3.2632 |
| 5 | -24.40 | 12.1018 | -31.91 | 4.5883 |
| 6 | -40.16 | 8.0362 | -45.25 | 2.9523 |
| 7 | 3.52 | 17.9161 | -5.52 | 8.8815 |
| 8 | 1.34 | 17.5367 | -7.43 | 8.7725 |
| 9 | 0.94 | 18.1361 | -8.39 | 8.8139 |
| 10 | -1.59 | 17.6146 | -10.59 | 8.6054 |
| 11 | -13.99 | 17.6051 | -24.07 | 7.5265 |
| 12 | -14.88 | 17.2180 | -24.97 | 7.1264 |
| 13 | -16.32 | 17.7793 | -26.72 | 7.3794 |
| 14 | -17.15 | 17.2470 | -27.51 | 6.8901 |
| MD | 13.92 | 6.08 | ||
| MAD | 13.92 | 6.08 | ||
| RMSD | 14.67 | 6.56 | ||