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 | 0.87 | 0.0433 | 0.73 | -0.0987 |
| 2 | 2.20 | -0.4021 | 3.08 | 0.4789 |
| 3 | 3.04 | -0.3287 | 3.76 | 0.3913 |
| 4 | 3.77 | -1.1042 | 4.63 | -0.2382 |
| 5 | 3.92 | -1.2596 | 4.98 | -0.2026 |
| 6 | 4.30 | -0.1660 | 4.67 | 0.1990 |
| 7 | 4.24 | -0.4396 | 4.62 | -0.0646 |
| 8 | 4.56 | -2.1302 | 5.72 | -0.9692 |
| 9 | 4.90 | -1.8512 | 6.03 | -0.7182 |
| 10 | 4.97 | -1.1110 | 5.72 | -0.3570 |
| 11 | 5.18 | -0.8654 | 5.97 | -0.0824 |
| 12 | 5.66 | -0.5099 | 5.82 | -0.3529 |
| 13 | 5.03 | -1.7203 | 6.10 | -0.6493 |
| 14 | 5.09 | -1.6189 | 5.73 | -0.9799 |
| 15 | 0.56 | 0.2890 | 0.42 | 0.1520 |
| 16 | 7.97 | 2.0549 | 5.38 | -0.5441 |
| 17 | 6.17 | 0.8825 | 3.38 | -1.9065 |
| MD | -0.60 | -0.35 | ||
| MAD | 0.99 | 0.49 | ||
| RMSD | 1.19 | 0.67 | ||
| max | 2.05 | 0.48 | ||
| min | -2.13 | -1.91 | ||