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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.88 | -0.2949 | 3.51 | 0.3411 |
| 2 | 5.25 | 0.2344 | 5.75 | 0.7314 |
| 3 | 17.85 | -0.9524 | 19.40 | 0.6034 |
| 4 | 14.72 | -1.4049 | 16.47 | 0.3527 |
| 5 | 18.31 | -2.3841 | 20.70 | 0.0059 |
| 6 | 15.00 | -2.0002 | 17.85 | 0.8514 |
| 7 | 14.03 | -2.7130 | 17.13 | 0.3905 |
| 8 | -0.06 | -0.5930 | 0.69 | 0.1581 |
| 9 | 0.15 | -1.3527 | 1.61 | 0.1084 |
| 10 | -0.08 | -1.5334 | 1.57 | 0.1201 |
| 11 | -1.88 | -4.5004 | 2.67 | 0.0471 |
| 12 | -0.75 | -4.9548 | 3.85 | -0.3541 |
| 13 | 2.73 | -7.0116 | 9.47 | -0.2709 |
| 14 | -2.19 | -6.7802 | 4.16 | -0.4335 |
| 15 | 1.45 | -10.2060 | 10.55 | -1.1119 |
| 16 | 1.05 | -0.4650 | 1.82 | 0.3097 |
| 17 | 2.13 | -1.1573 | 3.83 | 0.5446 |
| 18 | 0.87 | -1.4503 | 2.61 | 0.2892 |
| 19 | 2.51 | -2.0356 | 4.36 | -0.1890 |
| 20 | -0.10 | -2.8081 | 2.63 | -0.0796 |
| 21 | 1.72 | -3.8995 | 5.39 | -0.2252 |
| 22 | 3.87 | -3.2173 | 6.99 | -0.1020 |
| MD | -2.79 | 0.09 | ||
| MAD | 2.82 | 0.35 | ||
| RMSD | 3.75 | 0.44 | ||