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 | -45.78 | -1.9848 | -49.34 | -5.5376 |
| 2 | -62.72 | -3.4198 | -64.58 | -5.2759 |
| 3 | -30.13 | -0.1332 | -34.45 | -4.4517 |
| 4 | -34.98 | -1.8786 | -37.68 | -4.5757 |
| 5 | -36.77 | -0.2677 | -41.48 | -4.9764 |
| 6 | -49.19 | -0.9913 | -52.32 | -4.1201 |
| 7 | -9.66 | 4.7366 | -15.82 | -1.4235 |
| 8 | -12.07 | 4.1262 | -18.10 | -1.8986 |
| 9 | -12.40 | 4.7969 | -18.75 | -1.5486 |
| 10 | -15.01 | 4.1896 | -21.21 | -2.0070 |
| 11 | -30.12 | 1.4831 | -36.94 | -5.3408 |
| 12 | -30.92 | 1.1778 | -37.74 | -5.6378 |
| 13 | -32.53 | 1.5652 | -39.56 | -5.4635 |
| 14 | -33.27 | 1.1336 | -40.24 | -5.8432 |
| MD | 1.04 | -4.15 | ||
| MAD | 2.28 | 4.15 | ||
| RMSD | 2.77 | 4.45 | ||