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 | -1.33 | 0.5722 | -2.15 | -0.2473 |
| 2 | 4.77 | -2.9733 | 3.75 | -3.9851 |
| 3 | -80.30 | -16.5023 | -80.75 | -16.9542 |
| 4 | -1.27 | 0.6746 | -2.31 | -0.3666 |
| 5 | 1.29 | -2.0841 | -0.33 | -3.7044 |
| 6 | -72.23 | -15.0801 | -73.15 | -16.0026 |
| MD | -5.90 | -6.88 | ||
| MAD | 6.31 | 6.88 | ||
| RMSD | 9.25 | 9.78 | ||