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 | 1.7571 | 1.17 | 2.1669 |
| 2 | -4.30 | 9.0012 | 2.34 | 15.6431 |
| 3 | -10.83 | 3.4664 | -10.86 | 3.4398 |
| 4 | -15.26 | 3.9414 | -29.48 | -10.2829 |
| 5 | -28.13 | -8.6277 | -28.73 | -9.2340 |
| 6 | -12.52 | 14.3822 | -13.61 | 13.2897 |
| 7 | -38.00 | 0.1009 | -40.17 | -2.0725 |
| 8 | -76.72 | 11.6836 | -76.81 | 11.5916 |
| 9 | -107.23 | -6.2292 | -114.85 | -13.8462 |
| MD | 3.28 | 1.19 | ||
| MAD | 6.58 | 9.06 | ||
| RMSD | 7.95 | 10.32 | ||