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 | 35.52 | -5.0735 | 38.15 | -2.4430 |
| 2 | 12.32 | 0.6369 | 12.24 | 0.5627 |
| 3 | 34.75 | -0.1941 | 35.13 | 0.1925 |
| 4 | 31.49 | 5.6008 | 31.60 | 5.7138 |
| 5 | 16.23 | -2.5629 | 17.57 | -1.2180 |
| 6 | 25.57 | 7.2665 | 23.08 | 4.7810 |
| 7 | 18.28 | -4.0274 | 18.98 | -3.3279 |
| 8 | 5.01 | -2.9011 | 5.17 | -2.7368 |
| 9 | 39.78 | 1.6525 | 40.10 | 1.9660 |
| 10 | -0.46 | -1.4204 | -0.39 | -1.3506 |
| 11 | 31.65 | -3.4328 | 31.81 | -3.2671 |
| 12 | 4.03 | -1.1736 | 4.24 | -0.9587 |
| 13 | -3.53 | -7.3977 | -3.15 | -7.0181 |
| 14 | 26.30 | 3.7068 | 26.05 | 3.4644 |
| 15 | 12.91 | 1.8374 | 13.26 | 2.1926 |
| 16 | 17.34 | -8.7409 | 18.05 | -8.0302 |
| 17 | 13.66 | -3.3623 | 13.42 | -3.6007 |
| 18 | 5.00 | 0.4784 | 4.74 | 0.2224 |
| 19 | 9.87 | -3.5071 | 10.46 | -2.9238 |
| 20 | -5.25 | -5.7263 | -3.49 | -3.9701 |
| 21 | 23.00 | -4.6097 | 23.40 | -4.2102 |
| 22 | 14.01 | -2.0387 | 14.52 | -1.5293 |
| MD | -1.59 | -1.25 | ||
| MAD | 3.52 | 2.99 | ||
| RMSD | 4.21 | 3.61 | ||