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 | -1.24 | -0.2356 | -1.04 | -0.0375 |
| 2 | -2.04 | 11.2567 | 0.95 | 14.2485 |
| 3 | -11.23 | 3.0671 | -11.25 | 3.0546 |
| 4 | -14.55 | 4.6488 | -22.05 | -2.8495 |
| 5 | -39.68 | -20.1770 | -39.88 | -20.3816 |
| 6 | -0.35 | 26.5482 | -0.89 | 26.0102 |
| 7 | -40.35 | -2.2458 | -41.43 | -3.3282 |
| 8 | -102.64 | -14.2434 | -102.69 | -14.2885 |
| 9 | -96.29 | 4.7149 | -100.04 | 0.9629 |
| MD | 1.48 | 0.38 | ||
| MAD | 9.68 | 9.46 | ||
| RMSD | 12.91 | 13.03 | ||