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 | -33.23 | -1.3857 | -34.52 | -2.6769 |
| 2 | -0.26 | -0.1992 | 0.58 | 0.6448 |
| 3 | 38.74 | 1.4669 | 39.14 | 1.8737 |
| 4 | -19.39 | -0.4499 | -22.40 | -3.4648 |
| 5 | -48.72 | -0.4473 | -50.45 | -2.1841 |
| 6 | -42.05 | 3.0087 | -49.50 | -4.4364 |
| 7 | -25.50 | -1.0983 | -26.63 | -2.2333 |
| 8 | 41.97 | 1.5724 | 40.81 | 0.4141 |
| 9 | -11.89 | 2.7088 | -14.59 | 0.0126 |
| 10 | 19.88 | 1.0787 | 16.35 | -2.4505 |
| 11 | -25.80 | 4.9962 | -32.73 | -1.9252 |
| 12 | 17.09 | -0.5091 | 15.26 | -2.3357 |
| MD | 0.90 | -1.56 | ||
| MAD | 1.58 | 2.05 | ||
| RMSD | 2.06 | 2.38 | ||