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 | 5.28 | 2.1122 |
| 2 | 8.23 | 3.2121 |
| 3 | 27.15 | 8.3524 |
| 4 | 22.09 | 5.9717 |
| 5 | 26.34 | 5.6451 |
| 6 | 22.99 | 5.9944 |
| 7 | 22.17 | 5.4290 |
| 8 | 0.84 | 0.3118 |
| 9 | 2.45 | 0.9476 |
| 10 | 2.04 | 0.5890 |
| 11 | 2.80 | 0.1844 |
| 12 | 4.50 | 0.2963 |
| 13 | 10.34 | 0.6007 |
| 14 | 4.37 | -0.2236 |
| 15 | 12.19 | 0.5295 |
| 16 | 2.30 | 0.7930 |
| 17 | 4.78 | 1.4892 |
| 18 | 3.17 | 0.8463 |
| 19 | 5.86 | 1.3146 |
| 20 | 3.20 | 0.4947 |
| 21 | 6.32 | 0.6985 |
| 22 | 9.37 | 2.2838 |
| MD | 2.18 | |
| MAD | 2.20 | |
| RMSD | 3.24 | |