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 | 0.75 | 0.1476 | 0.51 | -0.0869 |
| 2 | 0.62 | 0.0012 | 0.36 | -0.2558 |
| 3 | 1.14 | 0.1821 | 0.35 | -0.6136 |
| 4 | 2.96 | 0.1469 | 2.28 | -0.5371 |
| 5 | 0.72 | 0.1300 | 0.45 | -0.1434 |
| 6 | 0.73 | 0.1291 | 0.45 | -0.1543 |
| 7 | 1.26 | 0.3240 | 0.38 | -0.5525 |
| 8 | 1.42 | 0.2406 | 0.83 | -0.3503 |
| 9 | 1.54 | 0.2416 | 1.06 | -0.2397 |
| 10 | 1.73 | 0.4760 | 0.27 | -0.9756 |
| 11 | 3.06 | 0.4276 | 2.28 | -0.3523 |
| 12 | 3.07 | 0.3270 | 2.32 | -0.4228 |
| 13 | 3.60 | 0.3218 | 2.64 | -0.6456 |
| 14 | 3.42 | 0.3394 | 2.00 | -1.0798 |
| 15 | 5.36 | 0.4373 | 3.99 | -0.9396 |
| MD | 0.26 | -0.49 | ||
| MAD | 0.26 | 0.49 | ||
| RMSD | 0.29 | 0.58 | ||