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 | 36.57 | -1.8341 | 37.03 | -1.3696 |
| 2 | 22.19 | -2.8064 | 23.67 | -1.3264 |
| 3 | 16.72 | -2.4816 | 19.01 | -0.1944 |
| 4 | 83.07 | -0.1303 | 86.22 | 3.0228 |
| 5 | 57.29 | 2.6876 | 67.09 | 12.4916 |
| 6 | 51.83 | 4.7315 | 67.46 | 20.3562 |
| MD | 0.03 | 5.50 | ||
| MAD | 2.45 | 6.46 | ||
| RMSD | 2.80 | 9.86 | ||