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 | -0.56 | -1.8456 | 1.00 | -0.2934 |
| 2 | 1.84 | -0.5806 | 2.81 | 0.3915 |
| 3 | -0.09 | -1.4868 | 1.22 | -0.1786 |
| 4 | -0.19 | -1.0392 | 0.83 | -0.0202 |
| 5 | -0.22 | -1.3780 | 1.03 | -0.1318 |
| 6 | -0.35 | -1.7701 | 0.88 | -0.5367 |
| 7 | -0.07 | -0.7622 | 0.46 | -0.2340 |
| 8 | -0.68 | -1.9995 | 0.95 | -0.3720 |
| 9 | -0.47 | -1.1525 | 0.56 | -0.1231 |
| 10 | -0.14 | -0.5769 | 0.27 | -0.1690 |
| 11 | -0.35 | -1.1528 | 0.88 | 0.0849 |
| 12 | -0.42 | -1.4604 | 1.20 | 0.1576 |
| 13 | -0.71 | -1.9979 | 1.29 | 0.0010 |
| 14 | -0.41 | -1.1069 | 0.74 | 0.0441 |
| 15 | -0.61 | -1.9119 | 0.70 | -0.6001 |
| 16 | 1.11 | -0.5923 | 1.62 | -0.0839 |
| 17 | 0.17 | -0.9650 | 0.96 | -0.1842 |
| 18 | 1.21 | -0.9904 | 2.07 | -0.1329 |
| 19 | 0.93 | -1.1440 | 1.96 | -0.1126 |
| 20 | 0.24 | -1.3999 | 1.44 | -0.2046 |
| 21 | 1.95 | -0.8528 | 2.90 | 0.1009 |
| 22 | -0.61 | -1.1857 | 0.49 | -0.0920 |
| 23 | 0.10 | -0.5825 | 0.61 | -0.0669 |
| 24 | -0.45 | -0.9490 | 0.32 | -0.1828 |
| 25 | 0.10 | -1.1407 | 1.13 | -0.1060 |
| 26 | -0.06 | -1.3003 | 1.10 | -0.1375 |
| 27 | -0.33 | -1.1744 | 0.85 | 0.0093 |
| 28 | 2.45 | -0.8384 | 3.47 | 0.1813 |
| MD | -1.19 | -0.11 | ||
| MAD | 1.19 | 0.18 | ||
| RMSD | 1.26 | 0.23 | ||