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 | 0.85 | 0.0232 | 0.75 | -0.0809 |
| 2 | 2.27 | -0.3310 | 2.71 | 0.1107 |
| 3 | 3.07 | -0.2995 | 3.40 | 0.0270 |
| 4 | 4.26 | -0.6087 | 4.61 | -0.2637 |
| 5 | 4.51 | -0.6739 | 4.92 | -0.2640 |
| 6 | 4.46 | -0.0135 | 4.56 | 0.0946 |
| 7 | 4.54 | -0.1429 | 4.67 | -0.0090 |
| 8 | 5.56 | -1.1327 | 6.14 | -0.5506 |
| 9 | 5.76 | -0.9878 | 6.38 | -0.3728 |
| 10 | 5.51 | -0.5686 | 5.91 | -0.1710 |
| 11 | 5.59 | -0.4613 | 5.98 | -0.0706 |
| 12 | 6.04 | -0.1287 | 6.14 | -0.0270 |
| 13 | 5.89 | -0.8631 | 6.42 | -0.3271 |
| 14 | 5.83 | -0.8784 | 6.23 | -0.4798 |
| 15 | 0.24 | -0.0317 | 0.16 | -0.1088 |
| 16 | 7.21 | 1.2901 | 5.69 | -0.2309 |
| 17 | 5.66 | 0.3737 | 4.21 | -1.0842 |
| MD | -0.32 | -0.22 | ||
| MAD | 0.52 | 0.25 | ||
| RMSD | 0.65 | 0.36 | ||