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 | -34.55 | -2.7103 | -35.19 | -3.3459 |
| 2 | 2.20 | 2.2568 | 2.61 | 2.6715 |
| 3 | 41.99 | 4.7168 | 42.19 | 4.9164 |
| 4 | -22.35 | -3.4064 | -23.85 | -4.9089 |
| 5 | -46.54 | 1.7336 | -47.44 | 0.8347 |
| 6 | -46.30 | -1.2444 | -50.10 | -5.0352 |
| 7 | -27.96 | -3.5583 | -28.53 | -4.1284 |
| 8 | 39.40 | -0.9992 | 38.82 | -1.5812 |
| 9 | -14.69 | -0.0868 | -16.17 | -1.5671 |
| 10 | 17.04 | -1.7564 | 15.27 | -3.5252 |
| 11 | -27.83 | 2.9728 | -31.41 | -0.6107 |
| 12 | 14.75 | -2.8520 | 13.79 | -3.8094 |
| MD | -0.41 | -1.67 | ||
| MAD | 2.36 | 3.08 | ||
| RMSD | 2.65 | 3.44 | ||