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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.97 | 0.3754 | 0.51 | -0.0886 |
| 2 | 1.01 | 0.3960 | 0.50 | -0.1150 |
| 3 | 2.11 | 1.1518 | 0.80 | -0.1562 |
| 4 | 3.69 | 0.8798 | 2.50 | -0.3102 |
| 5 | 1.01 | 0.4155 | 0.47 | -0.1215 |
| 6 | 1.05 | 0.4413 | 0.48 | -0.1217 |
| 7 | 2.20 | 1.2638 | 0.76 | -0.1772 |
| 8 | 2.09 | 0.9089 | 0.99 | -0.1851 |
| 9 | 2.06 | 0.7535 | 1.03 | -0.2745 |
| 10 | 3.29 | 2.0362 | 0.99 | -0.2558 |
| 11 | 3.65 | 1.0186 | 2.32 | -0.3164 |
| 12 | 3.71 | 0.9654 | 2.40 | -0.3396 |
| 13 | 4.62 | 1.3381 | 2.86 | -0.4249 |
| 14 | 4.86 | 1.7772 | 2.52 | -0.5658 |
| 15 | 6.64 | 1.7114 | 4.19 | -0.7386 |
| MD | 1.03 | -0.28 | ||
| MAD | 1.03 | 0.28 | ||
| RMSD | 1.15 | 0.33 | ||
| max | 2.04 | -0.09 | ||
| min | 0.38 | -0.74 | ||