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 | 2.60 | -0.5692 | 3.32 | 0.1547 |
| 2 | 5.02 | -0.0047 | 5.60 | 0.5819 |
| 3 | 19.14 | 0.3369 | 20.95 | 2.1546 |
| 4 | 15.51 | -0.6061 | 17.54 | 1.4227 |
| 5 | 19.65 | -1.0403 | 22.32 | 1.6301 |
| 6 | 14.76 | -2.2431 | 17.86 | 0.8646 |
| 7 | 14.07 | -2.6698 | 17.43 | 0.6885 |
| 8 | -0.17 | -0.6993 | 0.50 | -0.0325 |
| 9 | 0.09 | -1.4124 | 1.75 | 0.2461 |
| 10 | -0.28 | -1.7301 | 1.53 | 0.0807 |
| 11 | -2.97 | -5.5930 | 1.73 | -0.8895 |
| 12 | -1.44 | -5.6380 | 3.41 | -0.7864 |
| 13 | 2.95 | -6.7940 | 10.04 | 0.3008 |
| 14 | -3.66 | -8.2520 | 3.02 | -1.5654 |
| 15 | 1.22 | -10.4404 | 10.95 | -0.7089 |
| 16 | 1.03 | -0.4836 | 1.86 | 0.3456 |
| 17 | 2.01 | -1.2789 | 3.80 | 0.5128 |
| 18 | 0.76 | -1.5640 | 2.61 | 0.2945 |
| 19 | 2.99 | -1.5622 | 5.21 | 0.6604 |
| 20 | -0.14 | -2.8544 | 2.84 | 0.1300 |
| 21 | 1.59 | -4.0312 | 5.51 | -0.1073 |
| 22 | 4.14 | -2.9474 | 7.56 | 0.4670 |
| MD | -2.82 | 0.29 | ||
| MAD | 2.85 | 0.66 | ||
| RMSD | 3.96 | 0.87 | ||