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 | 37.85 | 2.0506 | 39.10 | 3.3007 |
| 2 | 50.65 | -1.9512 | 52.47 | -0.1341 |
| 3 | 26.86 | -4.5376 | 31.92 | 0.5178 |
| 4 | 22.53 | -5.8723 | 29.73 | 1.3327 |
| 5 | 35.85 | -1.9479 | 39.01 | 1.2120 |
| 6 | 27.01 | -2.9950 | 31.95 | 1.9464 |
| 7 | 17.87 | -3.5326 | 24.80 | 3.4042 |
| MD | -2.68 | 1.65 | ||
| MAD | 3.27 | 1.69 | ||
| RMSD | 3.55 | 2.06 | ||