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 | 168.49 | 0.6950 | 168.56 | 0.7604 |
| 2 | 198.72 | 5.3220 | 198.92 | 5.5177 |
| 3 | 216.74 | 7.0376 | 216.94 | 7.2379 |
| 4 | 228.29 | 8.5914 | 228.50 | 8.7958 |
| 5 | 211.41 | -0.4884 | 211.43 | -0.4687 |
| 6 | 171.08 | -0.5185 | 171.09 | -0.5071 |
| 7 | 159.23 | 1.8323 | 159.29 | 1.8865 |
| 8 | 159.86 | 3.0593 | 160.02 | 3.2205 |
| 9 | 192.77 | 0.0746 | 192.99 | 0.2921 |
| 10 | 176.61 | 2.4076 | 176.66 | 2.4571 |
| 11 | 140.52 | 2.7235 | 140.54 | 2.7424 |
| 12 | 106.65 | 0.3499 | 106.65 | 0.3500 |
| MD | 2.59 | 2.69 | ||
| MAD | 2.76 | 2.85 | ||
| RMSD | 3.86 | 3.97 | ||