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 | 0.92 | 0.0885 | 0.85 | 0.0171 |
| 2 | 2.09 | -0.5059 | 2.41 | -0.1885 |
| 3 | 2.93 | -0.4402 | 3.17 | -0.2043 |
| 4 | 4.41 | -0.4584 | 4.81 | -0.0615 |
| 5 | 4.77 | -0.4122 | 5.20 | 0.0179 |
| 6 | 4.02 | -0.4478 | 4.23 | -0.2400 |
| 7 | 4.20 | -0.4848 | 4.44 | -0.2409 |
| 8 | 5.90 | -0.7893 | 6.42 | -0.2652 |
| 9 | 6.03 | -0.7157 | 6.61 | -0.1393 |
| 10 | 5.44 | -0.6428 | 5.88 | -0.2043 |
| 11 | 5.40 | -0.6450 | 5.83 | -0.2220 |
| 12 | 6.46 | 0.2925 | 6.56 | 0.3878 |
| 13 | 6.12 | -0.6291 | 6.67 | -0.0785 |
| 14 | 5.83 | -0.8775 | 6.21 | -0.5007 |
| 15 | 0.22 | -0.0486 | 0.12 | -0.1533 |
| 16 | 6.21 | 0.2874 | 4.85 | -1.0729 |
| 17 | 6.41 | 1.1220 | 5.23 | -0.0608 |
| MD | -0.31 | -0.19 | ||
| MAD | 0.52 | 0.24 | ||
| RMSD | 0.59 | 0.34 | ||