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 | 0.90 | 0.3054 | 0.70 | 0.1058 |
| 2 | 0.94 | 0.3308 | 0.72 | 0.1084 |
| 3 | 1.83 | 0.8711 | 1.18 | 0.2169 |
| 4 | 3.64 | 0.8252 | 3.05 | 0.2345 |
| 5 | 0.94 | 0.3478 | 0.70 | 0.1021 |
| 6 | 0.98 | 0.3730 | 0.73 | 0.1239 |
| 7 | 1.91 | 0.9737 | 1.16 | 0.2281 |
| 8 | 1.91 | 0.7347 | 1.39 | 0.2151 |
| 9 | 1.95 | 0.6438 | 1.51 | 0.2071 |
| 10 | 2.78 | 1.5342 | 1.59 | 0.3365 |
| 11 | 3.58 | 0.9483 | 2.88 | 0.2509 |
| 12 | 3.64 | 0.9040 | 2.98 | 0.2443 |
| 13 | 4.53 | 1.2508 | 3.66 | 0.3817 |
| 14 | 4.58 | 1.5003 | 3.37 | 0.2837 |
| 15 | 6.50 | 1.5737 | 5.29 | 0.3693 |
| MD | 0.87 | 0.23 | ||
| MAD | 0.87 | 0.23 | ||
| RMSD | 0.97 | 0.24 | ||