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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.98 | -2.0212 | -1.44 | -0.4760 |
| 2 | -4.21 | -2.1766 | -4.63 | -2.6033 |
| 3 | -1.39 | 1.1553 | -0.52 | 2.0278 |
| 4 | -8.31 | -4.4281 | -7.83 | -3.9473 |
| 5 | -7.36 | -0.3505 | -7.45 | -0.4397 |
| 6 | -13.46 | -3.5034 | -13.40 | -3.4389 |
| 7 | -23.12 | -2.9887 | -24.38 | -4.2484 |
| 8 | -31.64 | -6.2738 | -32.17 | -6.8027 |
| 9 | -30.88 | -4.4645 | -30.88 | -4.4565 |
| 10 | -33.00 | -6.1540 | -33.48 | -6.6327 |
| 11 | -18.08 | 8.2471 | -17.18 | 9.1489 |
| 12 | -31.38 | -2.1488 | -31.74 | -2.5148 |
| 13 | -31.45 | 1.2756 | -32.81 | -0.0827 |
| 14 | -46.09 | -12.1843 | -46.61 | -12.6965 |
| 15 | -46.56 | -7.6884 | -46.60 | -7.7279 |
| 16 | -47.13 | -0.0517 | -47.96 | -0.8781 |
| 17 | -53.24 | -4.8159 | -53.50 | -5.0758 |
| 18 | -74.25 | -13.7839 | -74.14 | -13.6690 |
| 19 | -69.98 | -5.2005 | -70.06 | -5.2839 |
| 20 | -70.82 | -2.1022 | -70.72 | -2.0030 |
| 21 | -84.97 | -4.2289 | -84.85 | -4.1139 |
| 22 | -106.12 | 2.9424 | -106.98 | 2.0756 |
| 23 | -139.23 | -4.9439 | -139.23 | -4.9417 |
| 24 | -159.43 | -7.8649 | -161.45 | -9.8839 |
| 25 | -219.03 | -6.3288 | -219.00 | -6.3027 |
| MD | -3.60 | -3.80 | ||
| MAD | 4.69 | 4.86 | ||
| RMSD | 5.75 | 6.02 | ||