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.
| MPWB1K | MPWB1K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.68 | 0.0827 | 0.57 | -0.0302 |
| 2 | 0.71 | 0.0999 | 0.58 | -0.0305 |
| 3 | 1.11 | 0.1477 | 0.71 | -0.2464 |
| 4 | 3.04 | 0.2239 | 2.70 | -0.1160 |
| 5 | 0.71 | 0.1118 | 0.56 | -0.0345 |
| 6 | 0.74 | 0.1339 | 0.59 | -0.0163 |
| 7 | 1.11 | 0.1776 | 0.66 | -0.2731 |
| 8 | 1.40 | 0.2248 | 1.09 | -0.0867 |
| 9 | 1.50 | 0.1979 | 1.25 | -0.0525 |
| 10 | 1.42 | 0.1677 | 0.69 | -0.5635 |
| 11 | 2.89 | 0.2545 | 2.48 | -0.1503 |
| 12 | 3.01 | 0.2699 | 2.62 | -0.1180 |
| 13 | 3.58 | 0.2975 | 3.08 | -0.2000 |
| 14 | 3.44 | 0.3523 | 2.71 | -0.3726 |
| 15 | 5.36 | 0.4318 | 4.65 | -0.2713 |
| MD | 0.21 | -0.17 | ||
| MAD | 0.21 | 0.17 | ||
| RMSD | 0.23 | 0.23 | ||