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 | 76.18 | 18.7417 | 76.18 | 18.7436 |
| 2 | 45.76 | 10.4209 | 46.73 | 11.3872 |
| 3 | 55.90 | 18.6495 | 56.64 | 19.3867 |
| 4 | 38.94 | 3.6580 | 40.94 | 5.6556 |
| 5 | 25.81 | 3.2354 | 27.05 | 4.4774 |
| 6 | 20.07 | 21.0837 | 19.77 | 20.7782 |
| 7 | 2.58 | 1.4982 | 3.11 | 2.0261 |
| 8 | 3.19 | -6.3054 | 3.26 | -6.2418 |
| 9 | 16.09 | 5.5920 | 16.84 | 6.3412 |
| 10 | 66.32 | -3.2373 | 68.02 | -1.5437 |
| 11 | 127.63 | 33.2682 | 127.72 | 33.3584 |
| MD | 9.69 | 10.40 | ||
| MAD | 11.43 | 11.81 | ||
| RMSD | 14.97 | 15.19 | ||