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 | -46.78 | -14.9375 |
| 2 | 9.22 | 9.2822 |
| 3 | 45.31 | 8.0398 |
| 4 | -32.51 | -13.5705 |
| 5 | -49.10 | -0.8324 |
| 6 | -68.76 | -23.7035 |
| 7 | -41.21 | -16.8058 |
| 8 | 32.15 | -8.2519 |
| 9 | -23.31 | -8.7092 |
| 10 | 13.52 | -5.2803 |
| 11 | -36.52 | -5.7162 |
| 12 | 13.31 | -4.2891 |
| MD | -7.06 | |
| MAD | 9.95 | |
| RMSD | 11.64 | |