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.
| BMK | BMK-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.65 | 1.2496 | -2.26 | -0.3575 |
| 2 | 4.90 | -2.8443 | 2.85 | -4.8864 |
| 3 | -76.98 | -13.1764 | -77.89 | -14.0858 |
| 4 | -0.95 | 0.9890 | -2.97 | -1.0297 |
| 5 | 0.95 | -2.4241 | -2.33 | -5.6992 |
| 6 | -69.40 | -12.2498 | -71.27 | -14.1172 |
| MD | -4.74 | -6.70 | ||
| MAD | 5.49 | 6.70 | ||
| RMSD | 7.53 | 8.71 | ||