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 | 1.66 | 0.1378 | 2.02 | 0.4994 |
| 2 | 2.24 | 0.6346 | 2.16 | 0.5475 |
| 3 | 2.29 | 0.3454 | 2.45 | 0.5044 |
| 4 | 2.26 | 0.4614 | 2.49 | 0.6992 |
| 5 | 2.21 | 0.1127 | 2.37 | 0.2728 |
| 6 | 2.31 | 0.3798 | 2.20 | 0.2696 |
| 7 | 2.19 | 0.0118 | 2.43 | 0.2531 |
| 8 | 2.35 | -0.0081 | 2.53 | 0.1698 |
| 9 | 3.42 | 0.8534 | 3.47 | 0.9034 |
| 10 | 3.26 | 0.5833 | 3.21 | 0.5324 |
| MD | 0.35 | 0.47 | ||
| MAD | 0.35 | 0.47 | ||
| RMSD | 0.44 | 0.51 | ||