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 | 0.89 | 0.0571 | 0.73 | -0.1012 |
| 2 | 2.04 | -0.5569 | 3.11 | 0.5131 |
| 3 | 2.91 | -0.4647 | 3.79 | 0.4196 |
| 4 | 3.49 | -1.3837 | 4.75 | -0.1249 |
| 5 | 3.62 | -1.5641 | 4.97 | -0.2080 |
| 6 | 4.05 | -0.4154 | 4.81 | 0.3413 |
| 7 | 3.98 | -0.7009 | 4.84 | 0.1631 |
| 8 | 4.08 | -2.6130 | 5.79 | -0.8983 |
| 9 | 4.43 | -2.3196 | 6.23 | -0.5202 |
| 10 | 4.63 | -1.4490 | 6.00 | -0.0787 |
| 11 | 4.85 | -1.1954 | 6.16 | 0.1138 |
| 12 | 5.48 | -0.6888 | 5.97 | -0.1957 |
| 13 | 4.59 | -2.1597 | 6.22 | -0.5346 |
| 14 | 4.70 | -2.0063 | 5.86 | -0.8497 |
| 15 | 0.68 | 0.4139 | 0.33 | 0.0579 |
| 16 | 8.64 | 2.7168 | 4.59 | -1.3252 |
| 17 | 6.96 | 1.6688 | 3.47 | -1.8194 |
| MD | -0.74 | -0.30 | ||
| MAD | 1.32 | 0.49 | ||
| RMSD | 1.55 | 0.68 | ||