All results were obtained with the aug-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 | 41.96 | 12.7623 |
| 2 | 47.62 | 13.9178 |
| 3 | 95.13 | 16.7286 |
| 4 | 37.14 | 5.0358 |
| 5 | 24.67 | 7.3679 |
| 6 | 55.38 | 7.3820 |
| 7 | 90.77 | 7.2659 |
| 8 | 39.97 | 12.0722 |
| 9 | 21.58 | 8.1843 |
| 10 | 9.98 | 8.7835 |
| 11 | 19.22 | 10.9167 |
| 12 | 28.07 | 11.2657 |
| 13 | 54.69 | 12.9941 |
| 14 | 34.13 | 4.8304 |
| 15 | 30.40 | 5.2988 |
| 16 | 36.29 | 4.8914 |
| 17 | 30.03 | 6.5284 |
| 18 | 34.84 | 6.0378 |
| 19 | 59.72 | 5.5232 |
| 20 | 10.82 | 1.3165 |
| 21 | 7.92 | 8.1206 |
| 22 | 92.24 | 2.7429 |
| 23 | 29.75 | 4.8539 |
| 24 | 38.19 | 0.1858 |
| 25 | 56.21 | 1.5134 |
| MD | 7.46 | |
| MAD | 7.46 | |
| RMSD | 8.52 | |