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 | 0.85 | 0.0222 | 0.74 | -0.0851 |
| 2 | 2.74 | 0.1369 | 3.19 | 0.5859 |
| 3 | 3.55 | 0.1808 | 3.88 | 0.5101 |
| 4 | 4.64 | -0.2294 | 4.89 | 0.0249 |
| 5 | 4.87 | -0.3066 | 5.19 | 0.0069 |
| 6 | 5.08 | 0.6116 | 5.13 | 0.6636 |
| 7 | 5.05 | 0.3679 | 5.11 | 0.4292 |
| 8 | 5.92 | -0.7725 | 6.41 | -0.2779 |
| 9 | 6.23 | -0.5187 | 6.72 | -0.0349 |
| 10 | 5.96 | -0.1223 | 6.28 | 0.2049 |
| 11 | 6.15 | 0.0998 | 6.48 | 0.4271 |
| 12 | 6.45 | 0.2811 | 6.46 | 0.2901 |
| 13 | 6.17 | -0.5757 | 6.57 | -0.1816 |
| 14 | 6.11 | -0.6009 | 6.40 | -0.3105 |
| 15 | 0.30 | 0.0267 | 0.23 | -0.0413 |
| 16 | 6.38 | 0.4646 | 4.92 | -1.0030 |
| 17 | 4.44 | -0.8494 | 2.94 | -2.3528 |
| MD | -0.10 | -0.07 | ||
| MAD | 0.36 | 0.44 | ||
| RMSD | 0.44 | 0.70 | ||