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 | -64.80 | 0.2808 | -64.62 | 0.4590 |
| 2 | -22.47 | 4.1740 | -21.91 | 4.7333 |
| 3 | -105.78 | -1.8717 | -105.78 | -1.8680 |
| 4 | -54.73 | -1.9870 | -55.28 | -2.5407 |
| 5 | -37.57 | -4.9226 | -37.44 | -4.7920 |
| 6 | -28.75 | -2.0209 | -28.72 | -1.9873 |
| 7 | -21.83 | -1.7204 | -22.01 | -1.8990 |
| 8 | -38.79 | -2.5543 | -38.35 | -2.1093 |
| 9 | 0.52 | -3.4498 | 0.49 | -3.4820 |
| 10 | -20.30 | -0.7931 | -20.45 | -0.9399 |
| 11 | -41.35 | -1.3193 | -41.64 | -1.6103 |
| 12 | -27.94 | -1.8248 | -29.72 | -3.6015 |
| 13 | -11.49 | 3.5565 | -11.52 | 3.5333 |
| 14 | -1.80 | 1.1979 | -1.80 | 1.1997 |
| 15 | -15.84 | 0.2615 | -15.84 | 0.2558 |
| 16 | -4.99 | -1.7869 | -5.02 | -1.8176 |
| 17 | -10.85 | 2.0484 | -10.83 | 2.0734 |
| 18 | -8.92 | 0.5836 | -8.90 | 0.5980 |
| 19 | -6.79 | -0.5891 | -6.82 | -0.6179 |
| 20 | -15.00 | 1.4989 | -14.61 | 1.8900 |
| 21 | -30.62 | 0.9760 | -30.62 | 0.9756 |
| 22 | 5.81 | 0.2140 | 5.84 | 0.2443 |
| 23 | -20.13 | -0.0281 | -20.00 | 0.0985 |
| 24 | -0.83 | 1.5729 | -0.83 | 1.5733 |
| 25 | -13.40 | 0.4000 | -13.36 | 0.4387 |
| 26 | -0.98 | -0.3750 | -0.97 | -0.3736 |
| 27 | -13.53 | 0.8695 | -13.55 | 0.8476 |
| 28 | -9.38 | 1.4190 | -9.77 | 1.0310 |
| 29 | -6.08 | 0.9153 | -5.71 | 1.2920 |
| 30 | -1.94 | 1.3648 | -1.92 | 1.3754 |
| MD | -0.13 | -0.17 | ||
| MAD | 1.55 | 1.68 | ||
| RMSD | 1.95 | 2.09 | ||