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 | 4.05 | -0.9576 | 4.74 | -0.2736 |
| 2 | 12.63 | -3.1717 | 14.99 | -0.8147 |
| 3 | 23.50 | -3.8973 | 27.12 | -0.2763 |
| 4 | 31.27 | -4.6294 | 35.61 | -0.2874 |
| 5 | 36.15 | -9.8461 | 44.34 | -1.6581 |
| 6 | 36.68 | -9.1156 | 44.45 | -1.3516 |
| 7 | 38.19 | -7.1106 | 44.58 | -0.7186 |
| 8 | 38.72 | -5.5821 | 43.71 | -0.5871 |
| 9 | 58.88 | -13.7195 | 70.90 | -1.6985 |
| 10 | 58.83 | -13.7659 | 70.85 | -1.7459 |
| 11 | 167.20 | -32.8980 | 196.20 | -3.8980 |
| 12 | 160.68 | -51.9237 | 199.50 | -13.1017 |
| 13 | 163.48 | -51.5246 | 200.39 | -14.6146 |
| 14 | 167.04 | -50.8632 | 202.84 | -15.0632 |
| 15 | 34.82 | 1.3237 | 35.63 | 2.1317 |
| 16 | 56.78 | -0.1203 | 58.66 | 1.7637 |
| 17 | 74.82 | -1.6795 | 77.65 | 1.1485 |
| 18 | 109.20 | -8.5963 | 117.71 | -0.0863 |
| 19 | 109.30 | -5.6024 | 115.25 | 0.3486 |
| 20 | 27.32 | 0.7215 | 27.76 | 1.1615 |
| 21 | 47.81 | -0.5914 | 48.99 | 0.5856 |
| 22 | 65.20 | -2.3997 | 67.59 | -0.0137 |
| 23 | 77.65 | -7.1533 | 83.42 | -1.3813 |
| 24 | 77.99 | -6.8092 | 84.36 | -0.4412 |
| 25 | 89.94 | -10.7631 | 99.35 | -1.3451 |
| 26 | 102.99 | -12.7079 | 114.32 | -1.3769 |
| 27 | 19.32 | -9.1767 | 21.73 | -6.7687 |
| MD | -11.95 | -2.24 | ||
| MAD | 12.10 | 2.76 | ||
| RMSD | 19.52 | 5.10 | ||
| max | 1.32 | 2.13 | ||
| min | -51.92 | -15.06 | ||