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 | 11.71 | 1.9019 |
| 2 | 11.11 | 1.4512 |
| 3 | 13.20 | 1.8308 |
| 4 | 10.80 | 1.7558 |
| 5 | 9.69 | 0.9817 |
| 6 | 12.06 | 1.1540 |
| 7 | 15.14 | 2.0895 |
| 8 | 13.51 | 1.6243 |
| 9 | 15.46 | 1.9253 |
| 10 | 13.68 | 2.2463 |
| 11 | 15.58 | 2.6093 |
| 12 | 15.21 | 2.4424 |
| 13 | 13.11 | 1.8819 |
| 14 | 12.27 | 2.1108 |
| 15 | 18.27 | 3.2237 |
| 16 | 0.83 | -1.5528 |
| 17 | 10.48 | -0.1947 |
| 18 | 5.16 | -1.1909 |
| 19 | 15.06 | 0.1826 |
| 20 | 9.80 | -0.8486 |
| 21 | 9.22 | -0.8885 |
| 22 | 8.33 | -0.8044 |
| 23 | 9.78 | -0.6974 |
| 24 | 8.85 | -0.9657 |
| 25 | 17.50 | -1.8001 |
| 26 | 9.51 | -0.1558 |
| 27 | 13.65 | -1.5423 |
| 28 | 25.31 | -0.7448 |
| 29 | 22.53 | -0.9161 |
| 30 | 27.76 | -0.1956 |
| 31 | 26.46 | 1.0466 |
| 32 | 23.54 | -4.0152 |
| 33 | 36.32 | -3.2444 |
| 34 | 29.48 | -2.9362 |
| 35 | 49.19 | -2.2480 |
| 36 | 39.13 | -7.9255 |
| MD | -0.07 | |
| MAD | 1.76 | |
| RMSD | 2.24 | |