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.
| SPW92 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 41.81 | 12.6070 |
| 2 | 47.67 | 13.9750 |
| 3 | 95.12 | 16.7230 |
| 4 | 37.01 | 4.9149 |
| 5 | 24.87 | 7.5717 |
| 6 | 55.51 | 7.5143 |
| 7 | 90.82 | 7.3234 |
| 8 | 39.85 | 11.9454 |
| 9 | 21.72 | 8.3206 |
| 10 | 10.10 | 8.9028 |
| 11 | 19.32 | 11.0240 |
| 12 | 28.14 | 11.3408 |
| 13 | 54.73 | 13.0290 |
| 14 | 34.02 | 4.7187 |
| 15 | 30.32 | 5.2163 |
| 16 | 36.43 | 5.0284 |
| 17 | 30.20 | 6.6972 |
| 18 | 34.96 | 6.1586 |
| 19 | 59.81 | 5.6118 |
| 20 | 10.84 | 1.3440 |
| 21 | 7.85 | 8.0492 |
| 22 | 92.29 | 2.7933 |
| 23 | 29.66 | 4.7639 |
| 24 | 38.27 | 0.2700 |
| 25 | 56.21 | 1.5058 |
| MD | 7.49 | |
| MAD | 7.49 | |
| RMSD | 8.54 | |