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 | 39.55 | 3.7474 | 40.17 | 4.3728 |
| 2 | 51.56 | -1.0416 | 52.47 | -0.1289 |
| 3 | 31.04 | -0.3554 | 33.57 | 2.1673 |
| 4 | 27.48 | -0.9167 | 31.07 | 2.6691 |
| 5 | 38.00 | 0.1995 | 39.69 | 1.8911 |
| 6 | 30.38 | 0.3787 | 32.99 | 2.9897 |
| 7 | 22.16 | 0.7583 | 25.82 | 4.4221 |
| MD | 0.40 | 2.63 | ||
| MAD | 1.06 | 2.66 | ||
| RMSD | 1.55 | 3.00 | ||