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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -34.32 | -2.4830 | -34.65 | -2.8147 |
| 2 | 2.19 | 2.2507 | 2.41 | 2.4667 |
| 3 | 42.33 | 5.0619 | 42.44 | 5.1657 |
| 4 | -21.81 | -2.8688 | -22.60 | -3.6641 |
| 5 | -45.84 | 2.4338 | -46.33 | 1.9372 |
| 6 | -45.98 | -0.9205 | -48.04 | -2.9755 |
| 7 | -27.53 | -3.1272 | -27.83 | -3.4316 |
| 8 | 39.02 | -1.3812 | 38.71 | -1.6922 |
| 9 | -15.04 | -0.4405 | -15.91 | -1.3105 |
| 10 | 16.02 | -2.7827 | 15.07 | -3.7261 |
| 11 | -28.15 | 2.6478 | -30.13 | 0.6700 |
| 12 | 13.87 | -3.7285 | 13.33 | -4.2703 |
| MD | -0.44 | -1.14 | ||
| MAD | 2.51 | 2.84 | ||
| RMSD | 2.77 | 3.10 | ||