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 | 6.47 | 7.4284 |
| 2 | -11.35 | -9.3207 |
| 3 | 17.37 | 19.9183 |
| 4 | -2.00 | 1.8818 |
| 5 | -21.11 | -14.0963 |
| 6 | -11.73 | -1.7748 |
| 7 | -39.32 | -19.1910 |
| 8 | -41.97 | -16.6035 |
| 9 | -29.23 | -2.8053 |
| 10 | -27.35 | -0.4957 |
| 11 | -14.53 | 11.8027 |
| 12 | -39.18 | -9.9481 |
| 13 | -52.35 | -19.6216 |
| 14 | -50.15 | -16.2373 |
| 15 | -67.78 | -28.9058 |
| 16 | -46.48 | 0.5959 |
| 17 | -59.40 | -10.9821 |
| 18 | -63.90 | -3.4298 |
| 19 | -90.13 | -25.3536 |
| 20 | -60.13 | 8.5946 |
| 21 | -58.46 | 22.2757 |
| 22 | -137.19 | -28.1256 |
| 23 | -132.71 | 1.5818 |
| 24 | -194.10 | -42.5272 |
| 25 | -209.11 | 3.5920 |
| MD | -6.87 | |
| MAD | 13.08 | |
| RMSD | 16.83 | |