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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 32.18 | -3.1641 | 32.12 | -3.2218 |
| 2 | 25.45 | -5.4668 | 24.96 | -5.9591 |
| 3 | 23.23 | -5.0678 | 23.19 | -5.1110 |
| 4 | 31.27 | -8.2933 | 31.10 | -8.4645 |
| 5 | 22.76 | -5.4238 | 22.87 | -5.3105 |
| 6 | 28.15 | -7.4922 | 27.27 | -8.3679 |
| 7 | 16.46 | -5.6779 | 13.65 | -8.4868 |
| 8 | 14.57 | -3.6899 | 11.58 | -6.6786 |
| 9 | 13.41 | 3.6102 | 8.92 | -0.8800 |
| 10 | 20.21 | -3.3357 | 20.13 | -3.4160 |
| 11 | 20.76 | -5.5432 | 19.48 | -6.8195 |
| 12 | 14.57 | -3.5321 | 13.14 | -4.9591 |
| 13 | 10.98 | -1.2213 | 9.24 | -2.9588 |
| 14 | 7.79 | -3.3112 | 6.19 | -4.9062 |
| 15 | 4.22 | -1.0770 | 2.51 | -2.7944 |
| 16 | 3.40 | -0.6009 | 1.48 | -2.5197 |
| 17 | 9.47 | -2.0260 | 7.44 | -4.0589 |
| 18 | 3.47 | -0.5258 | 1.23 | -2.7697 |
| 19 | -0.62 | 0.7839 | -3.01 | -1.6096 |
| 20 | 14.35 | -0.6370 | 11.38 | -3.6079 |
| 21 | 11.99 | -1.5440 | 9.12 | -4.4064 |
| 22 | 19.82 | 0.0078 | 17.24 | -2.5723 |
| 23 | 25.57 | 0.2118 | 22.82 | -2.5376 |
| 24 | 18.66 | 0.5613 | 15.93 | -2.1745 |
| 25 | 18.70 | 0.5116 | 15.73 | -2.4666 |
| 26 | 29.14 | 1.0657 | 26.24 | -1.8329 |
| MD | -2.34 | -4.19 | ||
| MAD | 2.86 | 4.19 | ||
| RMSD | 3.70 | 4.70 | ||