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 | 0.12 | -1.1689 | 1.19 | -0.1043 |
| 2 | 2.03 | -0.3901 | 2.75 | 0.3313 |
| 3 | 0.42 | -0.9752 | 1.34 | -0.0615 |
| 4 | 0.18 | -0.6690 | 0.88 | 0.0287 |
| 5 | 0.28 | -0.8826 | 1.12 | -0.0382 |
| 6 | 0.47 | -0.9453 | 1.31 | -0.1050 |
| 7 | 0.38 | -0.3111 | 0.80 | 0.1069 |
| 8 | -0.04 | -1.3596 | 1.13 | -0.1892 |
| 9 | 0.02 | -0.6585 | 0.75 | 0.0667 |
| 10 | 0.12 | -0.3224 | 0.47 | 0.0337 |
| 11 | -0.01 | -0.8065 | 0.89 | 0.0896 |
| 12 | 0.02 | -1.0168 | 1.16 | 0.1158 |
| 13 | 0.00 | -1.2883 | 1.36 | 0.0688 |
| 14 | 0.04 | -0.6606 | 0.85 | 0.1514 |
| 15 | 0.12 | -1.1756 | 1.05 | -0.2493 |
| 16 | 1.54 | -0.1631 | 1.92 | 0.2180 |
| 17 | 0.72 | -0.4234 | 1.29 | 0.1453 |
| 18 | 2.01 | -0.1866 | 2.61 | 0.4142 |
| 19 | 1.83 | -0.2402 | 2.55 | 0.4765 |
| 20 | 1.27 | -0.3666 | 2.10 | 0.4582 |
| 21 | 2.47 | -0.3325 | 3.19 | 0.3893 |
| 22 | -0.15 | -0.7313 | 0.61 | 0.0296 |
| 23 | 0.37 | -0.3139 | 0.76 | 0.0841 |
| 24 | -0.09 | -0.5902 | 0.45 | -0.0526 |
| 25 | 0.51 | -0.7321 | 1.24 | 0.0034 |
| 26 | 0.42 | -0.8185 | 1.25 | 0.0107 |
| 27 | 0.23 | -0.6130 | 1.07 | 0.2336 |
| 28 | 3.11 | -0.1808 | 3.86 | 0.5716 |
| MD | -0.65 | 0.12 | ||
| MAD | 0.65 | 0.17 | ||
| RMSD | 0.74 | 0.23 | ||