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 | 40.66 | 5.3163 | 40.69 | 5.3463 |
| 2 | 31.90 | 0.9760 | 31.37 | 0.4485 |
| 3 | 29.12 | 0.8191 | 29.39 | 1.0921 |
| 4 | 40.60 | 1.0386 | 40.39 | 0.8324 |
| 5 | 27.51 | -0.6721 | 27.76 | -0.4179 |
| 6 | 37.35 | 1.7099 | 35.62 | -0.0209 |
| 7 | 25.53 | 3.3887 | 20.55 | -1.5868 |
| 8 | 22.12 | 3.8575 | 16.76 | -1.4972 |
| 9 | 20.52 | 10.7175 | 12.90 | 3.1004 |
| 10 | 21.86 | -1.6880 | 21.65 | -1.8993 |
| 11 | 29.69 | 3.3898 | 27.09 | 0.7868 |
| 12 | 23.30 | 5.1953 | 20.60 | 2.4958 |
| 13 | 19.26 | 7.0636 | 15.97 | 3.7687 |
| 14 | 17.67 | 6.5733 | 14.61 | 3.5084 |
| 15 | 11.38 | 6.0830 | 8.27 | 2.9746 |
| 16 | 10.67 | 6.6652 | 7.24 | 3.2360 |
| 17 | 15.95 | 4.4519 | 12.12 | 0.6182 |
| 18 | 9.21 | 5.2082 | 5.04 | 1.0363 |
| 19 | 3.92 | 5.3244 | -0.22 | 1.1838 |
| 20 | 22.10 | 7.1177 | 16.79 | 1.8016 |
| 21 | 20.21 | 6.6755 | 14.98 | 1.4480 |
| 22 | 26.54 | 6.7294 | 21.97 | 2.1649 |
| 23 | 32.65 | 7.2924 | 27.70 | 2.3452 |
| 24 | 25.96 | 7.8619 | 20.90 | 2.7966 |
| 25 | 26.18 | 7.9849 | 20.55 | 2.3561 |
| 26 | 35.55 | 7.4795 | 30.15 | 2.0718 |
| MD | 4.87 | 1.54 | ||
| MAD | 5.05 | 1.96 | ||
| RMSD | 5.69 | 2.30 | ||