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 | 35.89 | 0.0933 | 36.61 | 0.8132 |
| 2 | 43.23 | -9.3683 | 44.31 | -8.2903 |
| 3 | 23.43 | -7.9680 | 26.15 | -5.2475 |
| 4 | 19.64 | -8.7630 | 23.40 | -5.0002 |
| 5 | 33.29 | -4.5118 | 35.68 | -2.1195 |
| 6 | 23.21 | -6.7891 | 26.83 | -3.1717 |
| 7 | 12.15 | -9.2482 | 17.12 | -4.2810 |
| MD | -6.65 | -3.90 | ||
| MAD | 6.68 | 4.13 | ||
| RMSD | 7.37 | 4.70 | ||