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 | 1.27 | -0.2484 | 2.02 | 0.4944 |
| 2 | 1.39 | -0.2199 | 1.23 | -0.3835 |
| 3 | 1.92 | -0.0272 | 2.27 | 0.3213 |
| 4 | 1.36 | -0.4334 | 1.87 | 0.0712 |
| 5 | 2.08 | -0.0149 | 2.42 | 0.3223 |
| 6 | 1.69 | -0.2429 | 1.49 | -0.4390 |
| 7 | 1.83 | -0.3513 | 2.34 | 0.1627 |
| 8 | 2.02 | -0.3403 | 2.39 | 0.0327 |
| 9 | 2.39 | -0.1735 | 2.53 | -0.0352 |
| 10 | 2.41 | -0.2595 | 2.34 | -0.3318 |
| MD | -0.23 | 0.02 | ||
| MAD | 0.23 | 0.26 | ||
| RMSD | 0.26 | 0.31 | ||