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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| PBE | PBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.85 | 0.0222 | 0.73 | -0.0978 |
| 2 | 2.74 | 0.1369 | 3.45 | 0.8549 |
| 3 | 3.55 | 0.1808 | 4.14 | 0.7708 |
| 4 | 4.64 | -0.2294 | 5.52 | 0.6516 |
| 5 | 4.87 | -0.3066 | 5.85 | 0.6664 |
| 6 | 5.08 | 0.6116 | 5.46 | 0.9886 |
| 7 | 5.05 | 0.3679 | 5.46 | 0.7799 |
| 8 | 5.92 | -0.7725 | 7.03 | 0.3435 |
| 9 | 6.23 | -0.5187 | 7.32 | 0.5723 |
| 10 | 5.96 | -0.1223 | 6.69 | 0.6107 |
| 11 | 6.15 | 0.0998 | 6.88 | 0.8328 |
| 12 | 6.45 | 0.2811 | 6.77 | 0.5971 |
| 13 | 6.17 | -0.5757 | 7.17 | 0.4193 |
| 14 | 6.11 | -0.6009 | 6.85 | 0.1381 |
| 15 | 0.30 | 0.0267 | 0.15 | -0.1183 |
| 16 | 6.38 | 0.4646 | 3.93 | -1.9874 |
| 17 | 4.44 | -0.8494 | 2.07 | -3.2244 |
| MD | -0.10 | 0.16 | ||
| MAD | 0.36 | 0.80 | ||
| RMSD | 0.44 | 1.09 | ||
| max | 0.61 | 0.99 | ||
| min | -0.85 | -3.22 | ||