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 | 2.22 | -0.9460 | 3.09 | -0.0835 |
| 2 | 4.44 | -0.5807 | 5.17 | 0.1482 |
| 3 | 17.91 | -0.8888 | 20.33 | 1.5254 |
| 4 | 14.67 | -1.4498 | 17.22 | 1.0973 |
| 5 | 18.42 | -2.2713 | 21.50 | 0.8054 |
| 6 | 13.90 | -3.1048 | 17.39 | 0.3854 |
| 7 | 13.27 | -3.4682 | 17.09 | 0.3463 |
| 8 | -0.79 | -1.3217 | -0.13 | -0.6604 |
| 9 | -0.22 | -1.7241 | 1.91 | 0.4126 |
| 10 | -0.30 | -1.7497 | 1.62 | 0.1730 |
| 11 | -1.54 | -4.1580 | 3.44 | 0.8215 |
| 12 | 0.20 | -3.9979 | 5.71 | 1.5051 |
| 13 | 4.80 | -4.9372 | 12.77 | 3.0339 |
| 14 | -1.01 | -5.5972 | 6.27 | 1.6823 |
| 15 | 5.42 | -6.2428 | 16.47 | 4.8148 |
| 16 | 0.46 | -1.0463 | 1.40 | -0.1147 |
| 17 | 1.82 | -1.4677 | 3.85 | 0.5628 |
| 18 | 0.68 | -1.6431 | 2.67 | 0.3508 |
| 19 | 2.84 | -1.7072 | 5.56 | 1.0109 |
| 20 | -0.15 | -2.8609 | 3.00 | 0.2884 |
| 21 | 1.91 | -3.7068 | 6.09 | 0.4656 |
| 22 | 4.47 | -2.6237 | 8.27 | 1.1846 |
| MD | -2.61 | 0.90 | ||
| MAD | 2.61 | 0.98 | ||
| RMSD | 3.05 | 1.45 | ||