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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 36.82 | -3.7745 | 42.47 | 1.8850 |
| 2 | 13.48 | 1.8012 | 13.23 | 1.5459 |
| 3 | 39.04 | 4.0986 | 39.85 | 4.9086 |
| 4 | 33.39 | 7.5030 | 33.26 | 7.3708 |
| 5 | 16.36 | -2.4281 | 19.23 | 0.4436 |
| 6 | 26.26 | 7.9600 | 20.62 | 2.3221 |
| 7 | 19.16 | -3.1487 | 20.71 | -1.6010 |
| 8 | 6.14 | -1.7687 | 6.51 | -1.4034 |
| 9 | 37.70 | -0.4279 | 38.18 | 0.0461 |
| 10 | -0.14 | -1.1016 | -0.04 | -1.0048 |
| 11 | 31.76 | -3.3200 | 32.05 | -3.0350 |
| 12 | 5.43 | 0.2343 | 5.98 | 0.7786 |
| 13 | 0.62 | -3.2476 | 1.44 | -2.4302 |
| 14 | 26.13 | 3.5362 | 25.66 | 3.0683 |
| 15 | 13.74 | 2.6710 | 14.40 | 3.3328 |
| 16 | 15.66 | -10.4198 | 17.33 | -8.7543 |
| 17 | 14.75 | -2.2715 | 14.39 | -2.6310 |
| 18 | 5.74 | 1.2227 | 5.05 | 0.5347 |
| 19 | 11.76 | -1.6204 | 13.02 | -0.3613 |
| 20 | -6.15 | -6.6328 | -2.36 | -2.8420 |
| 21 | 22.61 | -5.0013 | 23.59 | -4.0232 |
| 22 | 14.14 | -1.9135 | 15.26 | -0.7942 |
| MD | -0.82 | -0.12 | ||
| MAD | 3.46 | 2.51 | ||
| RMSD | 4.30 | 3.31 | ||