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 | 2.85 | -0.3178 | 3.44 | 0.2706 |
| 2 | 5.16 | 0.1440 | 5.63 | 0.6070 |
| 3 | 19.16 | 0.3592 | 20.56 | 1.7606 |
| 4 | 15.51 | -0.6121 | 17.11 | 0.9909 |
| 5 | 19.36 | -1.3279 | 21.56 | 0.8734 |
| 6 | 15.57 | -1.4322 | 18.18 | 1.1794 |
| 7 | 14.67 | -2.0669 | 17.50 | 0.7577 |
| 8 | 0.04 | -0.4922 | 0.68 | 0.1513 |
| 9 | 0.35 | -1.1464 | 1.65 | 0.1502 |
| 10 | 0.13 | -1.3168 | 1.65 | 0.2025 |
| 11 | -1.69 | -4.3096 | 2.41 | -0.2060 |
| 12 | -0.45 | -4.6539 | 3.66 | -0.5357 |
| 13 | 3.48 | -6.2560 | 9.54 | -0.1991 |
| 14 | -2.01 | -6.6035 | 3.73 | -0.8640 |
| 15 | 2.36 | -9.2989 | 10.57 | -1.0949 |
| 16 | 1.23 | -0.2776 | 1.93 | 0.4231 |
| 17 | 2.45 | -0.8365 | 3.98 | 0.6936 |
| 18 | 1.16 | -1.1621 | 2.74 | 0.4247 |
| 19 | 3.34 | -1.2081 | 5.07 | 0.5195 |
| 20 | 0.42 | -2.2883 | 2.96 | 0.2459 |
| 21 | 2.47 | -3.1550 | 5.84 | 0.2154 |
| 22 | 4.37 | -2.7242 | 7.22 | 0.1296 |
| MD | -2.32 | 0.30 | ||
| MAD | 2.36 | 0.57 | ||
| RMSD | 3.36 | 0.70 | ||