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.
| SPW92 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 84.54 | 27.1035 |
| 2 | 56.48 | 21.1427 |
| 3 | 67.24 | 29.9885 |
| 4 | 54.52 | 19.2423 |
| 5 | 42.22 | 19.6481 |
| 6 | 29.82 | 30.8288 |
| 7 | 3.81 | 2.7295 |
| 8 | 13.95 | 4.4494 |
| 9 | 23.45 | 12.9548 |
| 10 | 72.35 | 2.7852 |
| 11 | 120.18 | 25.8224 |
| MD | 17.88 | |
| MAD | 17.88 | |
| RMSD | 20.58 | |