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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -34.66 | -2.8235 | -35.32 | -3.4825 |
| 2 | 2.85 | 2.9132 | 3.27 | 3.3276 |
| 3 | 42.32 | 5.0466 | 42.52 | 5.2544 |
| 4 | -20.76 | -1.8184 | -22.37 | -3.4350 |
| 5 | -43.35 | 4.9239 | -44.48 | 3.7925 |
| 6 | -45.21 | -0.1470 | -49.55 | -4.4851 |
| 7 | -29.52 | -5.1214 | -30.19 | -5.7926 |
| 8 | 38.34 | -2.0597 | 37.79 | -2.6079 |
| 9 | -15.68 | -1.0816 | -17.74 | -3.1431 |
| 10 | 19.78 | 0.9798 | 18.26 | -0.5368 |
| 11 | -27.79 | 3.0087 | -31.97 | -1.1715 |
| 12 | 16.44 | -1.1610 | 15.67 | -1.9322 |
| MD | 0.22 | -1.18 | ||
| MAD | 2.59 | 3.25 | ||
| RMSD | 3.06 | 3.57 | ||