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.
| SVWN | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -3.31 | -4.9344 |
| 2 | 17.07 | -4.8139 |
| 3 | 2.19 | -5.0067 |
| 4 | 0.78 | -0.2096 |
| 5 | 0.97 | 0.0382 |
| 6 | 4.06 | 1.4372 |
| 7 | 6.15 | -5.0012 |
| 8 | 22.85 | -0.0480 |
| 9 | 9.36 | 2.4151 |
| 10 | 4.00 | 0.4159 |
| 11 | 2.89 | 0.9805 |
| 12 | 46.70 | -0.2469 |
| 13 | 39.25 | 3.2143 |
| 14 | 24.79 | 0.5873 |
| 15 | 7.61 | 0.3534 |
| 16 | 5.28 | -5.5313 |
| 17 | 26.54 | -0.4355 |
| 18 | 12.02 | 0.8574 |
| 19 | 3.83 | -0.7686 |
| 20 | 18.04 | -2.1887 |
| 21 | 1.32 | 0.3781 |
| 22 | 7.32 | 4.0872 |
| 23 | 4.82 | -0.4407 |
| 24 | 11.96 | -0.5606 |
| 25 | 21.99 | -4.4951 |
| 26 | 18.11 | -0.0521 |
| 27 | 64.12 | -0.0472 |
| 28 | 27.56 | -3.6632 |
| 29 | 15.54 | 3.6350 |
| 30 | 8.92 | -0.5800 |
| 31 | 19.00 | 4.9516 |
| 32 | 14.51 | 7.4123 |
| 33 | 9.12 | 3.5013 |
| 34 | 11.02 | 3.7640 |
| MD | -0.03 | |
| MAD | 2.27 | |
| RMSD | 3.09 | |