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 | 67.87 | 10.4266 | 67.87 | 10.4287 |
| 2 | 39.34 | 4.0041 | 40.15 | 4.8081 |
| 3 | 43.68 | 6.4347 | 44.41 | 7.1580 |
| 4 | 37.40 | 2.1208 | 39.12 | 3.8376 |
| 5 | 30.23 | 7.6565 | 31.27 | 8.7042 |
| 6 | 3.12 | 4.1309 | 2.77 | 3.7818 |
| 7 | 0.55 | -0.5343 | 0.90 | -0.1824 |
| 8 | 5.18 | -4.3176 | 5.35 | -4.1485 |
| 9 | 10.78 | 0.2823 | 11.53 | 1.0314 |
| 10 | 77.75 | 8.1924 | 79.63 | 10.0711 |
| 11 | 102.68 | 8.3168 | 102.73 | 8.3694 |
| MD | 4.25 | 4.90 | ||
| MAD | 5.13 | 5.68 | ||
| RMSD | 6.04 | 6.59 | ||