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 | 0.76 | -0.0666 | 0.64 | -0.1880 |
| 2 | 1.88 | -0.7167 | 2.52 | -0.0789 |
| 3 | 2.66 | -0.7107 | 3.15 | -0.2153 |
| 4 | 4.58 | -0.2930 | 5.40 | 0.5292 |
| 5 | 4.81 | -0.3722 | 5.66 | 0.4765 |
| 6 | 4.04 | -0.4263 | 4.54 | 0.0657 |
| 7 | 4.20 | -0.4832 | 4.78 | 0.0987 |
| 8 | 6.03 | -0.6611 | 7.10 | 0.4133 |
| 9 | 6.13 | -0.6229 | 7.31 | 0.5644 |
| 10 | 5.30 | -0.7816 | 6.27 | 0.1870 |
| 11 | 5.26 | -0.7913 | 6.18 | 0.1292 |
| 12 | 5.99 | -0.1798 | 6.21 | 0.0369 |
| 13 | 6.37 | -0.3809 | 7.49 | 0.7444 |
| 14 | 6.03 | -0.6814 | 6.85 | 0.1393 |
| 15 | 0.12 | -0.1493 | -0.11 | -0.3823 |
| 16 | 6.47 | 0.5520 | 3.67 | -2.2484 |
| 17 | 5.83 | 0.5436 | 3.41 | -1.8788 |
| MD | -0.37 | -0.09 | ||
| MAD | 0.49 | 0.49 | ||
| RMSD | 0.54 | 0.78 | ||