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 | 5.28 | 2.1120 |
| 2 | 8.23 | 3.2149 |
| 3 | 27.18 | 8.3849 |
| 4 | 22.11 | 5.9939 |
| 5 | 26.36 | 5.6684 |
| 6 | 23.02 | 6.0159 |
| 7 | 22.19 | 5.4498 |
| 8 | 0.84 | 0.3097 |
| 9 | 2.45 | 0.9467 |
| 10 | 2.04 | 0.5873 |
| 11 | 2.80 | 0.1798 |
| 12 | 4.50 | 0.2953 |
| 13 | 10.34 | 0.6004 |
| 14 | 4.36 | -0.2292 |
| 15 | 12.19 | 0.5292 |
| 16 | 2.30 | 0.7933 |
| 17 | 4.78 | 1.4886 |
| 18 | 3.17 | 0.8452 |
| 19 | 5.87 | 1.3168 |
| 20 | 3.21 | 0.4952 |
| 21 | 6.32 | 0.6991 |
| 22 | 9.38 | 2.2894 |
| MD | 2.18 | |
| MAD | 2.20 | |
| RMSD | 3.25 | |