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 | 47.41 | 6.8203 |
| 2 | 13.86 | 2.1809 |
| 3 | 45.82 | 10.8762 |
| 4 | 39.17 | 13.2757 |
| 5 | 22.18 | 3.3950 |
| 6 | 30.75 | 12.4538 |
| 7 | 21.90 | -0.4059 |
| 8 | 7.87 | -0.0437 |
| 9 | 26.41 | -11.7150 |
| 10 | -0.29 | -1.2494 |
| 11 | 31.59 | -3.4865 |
| 12 | 10.10 | 4.8966 |
| 13 | 2.01 | -1.8585 |
| 14 | 31.25 | 8.6593 |
| 15 | 14.26 | 3.1939 |
| 16 | 9.58 | -16.5017 |
| 17 | 15.95 | -1.0689 |
| 18 | 5.79 | 1.2668 |
| 19 | 10.80 | -2.5793 |
| 20 | -0.58 | -1.0605 |
| 21 | 21.73 | -5.8759 |
| 22 | 15.96 | -0.0882 |
| MD | 0.96 | |
| MAD | 5.13 | |
| RMSD | 7.05 | |