All results were obtained with the aug-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 | 28.73 | -0.4697 | 28.73 | -0.4697 |
| 2 | 32.57 | -1.1276 | 32.57 | -1.1276 |
| 3 | 75.57 | -2.8256 | 75.57 | -2.8256 |
| 4 | 29.89 | -2.2066 | 29.89 | -2.2066 |
| 5 | 18.47 | 1.1655 | 18.47 | 1.1655 |
| 6 | 48.96 | 0.9631 | 48.96 | 0.9631 |
| 7 | 84.77 | 1.2727 | 84.77 | 1.2727 |
| 8 | 26.96 | -0.9365 | 26.96 | -0.9365 |
| 9 | 11.69 | -1.7125 | 11.66 | -1.7436 |
| 10 | -2.31 | -3.5076 | -2.34 | -3.5404 |
| 11 | 5.54 | -2.7573 | 5.54 | -2.7573 |
| 12 | 13.26 | -3.5373 | 13.26 | -3.5382 |
| 13 | 37.83 | -3.8678 | 37.83 | -3.8679 |
| 14 | 26.92 | -2.3832 | 26.92 | -2.3829 |
| 15 | 23.31 | -1.7860 | 23.33 | -1.7737 |
| 16 | 30.04 | -1.3565 | 29.99 | -1.4100 |
| 17 | 22.90 | -0.6024 | 22.90 | -0.6024 |
| 18 | 27.80 | -0.9979 | 27.81 | -0.9937 |
| 19 | 53.26 | -0.9420 | 53.26 | -0.9420 |
| 20 | 7.57 | -1.9340 | 7.57 | -1.9328 |
| 21 | 2.07 | 2.2674 | 2.07 | 2.2683 |
| 22 | 95.14 | 5.6366 | 95.14 | 5.6366 |
| 23 | 25.12 | 0.2200 | 25.12 | 0.2212 |
| 24 | 40.05 | 2.0542 | 40.06 | 2.0597 |
| 25 | 56.24 | 1.5399 | 56.44 | 1.7371 |
| MD | -0.71 | -0.71 | ||
| MAD | 1.92 | 1.94 | ||
| RMSD | 2.28 | 2.29 | ||