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 | 33.82 | -1.5181 |
| 2 | 21.06 | -9.8636 |
| 3 | 21.13 | -7.1710 |
| 4 | 25.26 | -14.3046 |
| 5 | 19.40 | -8.7813 |
| 6 | 23.54 | -12.0986 |
| 7 | 4.18 | -17.9647 |
| 8 | 2.32 | -15.9384 |
| 9 | -0.52 | -10.3159 |
| 10 | 22.77 | -0.7756 |
| 11 | 9.93 | -16.3681 |
| 12 | 3.99 | -14.1115 |
| 13 | 2.33 | -9.8685 |
| 14 | 0.05 | -11.0546 |
| 15 | -4.34 | -9.6442 |
| 16 | -5.23 | -9.2297 |
| 17 | -1.20 | -12.6993 |
| 18 | -6.86 | -10.8562 |
| 19 | -9.45 | -8.0500 |
| 20 | 2.00 | -12.9791 |
| 21 | -1.17 | -14.7002 |
| 22 | 7.47 | -12.3373 |
| 23 | 13.57 | -11.7875 |
| 24 | 6.35 | -11.7495 |
| 25 | 6.40 | -11.7880 |
| 26 | 16.96 | -11.1127 |
| MD | -11.04 | |
| MAD | 11.04 | |
| RMSD | 11.68 | |