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 | 162.38 | -5.4177 |
| 2 | 188.35 | -5.0498 |
| 3 | 205.84 | -3.8641 |
| 4 | 217.16 | -2.5447 |
| 5 | 206.94 | -4.9642 |
| 6 | 168.79 | -2.8074 |
| 7 | 153.92 | -3.4791 |
| 8 | 150.15 | -6.6521 |
| 9 | 183.53 | -9.1743 |
| 10 | 169.32 | -4.8843 |
| 11 | 134.97 | -2.8316 |
| 12 | 104.31 | -1.9913 |
| MD | -4.47 | |
| MAD | 4.47 | |
| RMSD | 4.87 | |