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.
| OPBE | OPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -1.66 | -11.4678 | 7.46 | -2.3535 |
| 2 | 1.17 | -8.4900 | 7.84 | -1.8228 |
| 3 | -0.99 | -12.3618 | 8.67 | -2.7006 |
| 4 | -0.35 | -9.3851 | 7.07 | -1.9741 |
| 5 | 2.70 | -6.0091 | 7.38 | -1.3256 |
| 6 | 3.33 | -7.5812 | 9.24 | -1.6699 |
| 7 | 0.11 | -12.9367 | 10.47 | -2.5775 |
| 8 | 1.79 | -10.0986 | 9.73 | -2.1581 |
| 9 | -0.59 | -14.1228 | 10.52 | -3.0144 |
| 10 | -2.69 | -14.1152 | 8.63 | -2.8024 |
| 11 | -4.71 | -17.6786 | 9.19 | -3.7780 |
| 12 | -3.65 | -16.4197 | 9.73 | -3.0391 |
| 13 | 0.20 | -11.0281 | 8.92 | -2.3067 |
| 14 | -1.61 | -11.7736 | 7.79 | -2.3738 |
| 15 | -10.08 | -25.1297 | 10.00 | -5.0498 |
| 16 | 2.67 | 0.2892 | 2.20 | -0.1799 |
| 17 | 6.35 | -4.3159 | 9.51 | -1.1577 |
| 18 | 4.07 | -2.2753 | 5.56 | -0.7936 |
| 19 | 7.40 | -7.4804 | 13.02 | -1.8585 |
| 20 | 2.62 | -8.0318 | 8.73 | -1.9234 |
| 21 | 5.23 | -4.8825 | 8.70 | -1.4141 |
| 22 | 1.82 | -7.3103 | 7.56 | -1.5672 |
| 23 | 4.74 | -5.7409 | 9.06 | -1.4154 |
| 24 | 4.89 | -4.9331 | 8.40 | -1.4174 |
| 25 | 6.32 | -12.9842 | 16.57 | -2.7305 |
| 26 | -6.55 | -16.2170 | 6.03 | -3.6358 |
| 27 | 4.15 | -11.0442 | 12.57 | -2.6204 |
| 28 | 13.56 | -12.4931 | 22.99 | -3.0633 |
| 29 | 9.28 | -14.1745 | 20.45 | -2.9966 |
| 30 | 9.44 | -18.5196 | 23.99 | -3.9668 |
| 31 | 8.86 | -16.5532 | 21.70 | -3.7051 |
| 32 | 17.76 | -9.7974 | 24.52 | -3.0439 |
| 33 | 20.12 | -19.4448 | 34.44 | -5.1169 |
| 34 | 10.48 | -21.9414 | 27.09 | -5.3338 |
| 35 | 22.70 | -28.7408 | 44.73 | -6.7141 |
| 36 | 31.51 | -15.5536 | 42.22 | -4.8378 |
| MD | -11.97 | -2.73 | ||
| MAD | 11.98 | 2.73 | ||
| RMSD | 13.45 | 3.06 | ||