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.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.90 | 0.0687 | 0.72 | -0.1052 |
| 2 | 2.04 | -0.5593 | 2.91 | 0.3072 |
| 3 | 2.91 | -0.4590 | 3.57 | 0.2020 |
| 4 | 3.79 | -1.0794 | 4.52 | -0.3476 |
| 5 | 3.92 | -1.2566 | 4.74 | -0.4399 |
| 6 | 4.44 | -0.0266 | 4.81 | 0.3387 |
| 7 | 4.41 | -0.2664 | 4.84 | 0.1556 |
| 8 | 4.74 | -1.9479 | 5.83 | -0.8605 |
| 9 | 5.05 | -1.7015 | 6.20 | -0.5514 |
| 10 | 5.14 | -0.9390 | 6.10 | 0.0183 |
| 11 | 5.33 | -0.7203 | 6.26 | 0.2087 |
| 12 | 5.49 | -0.6791 | 5.52 | -0.6522 |
| 13 | 5.31 | -1.4406 | 6.32 | -0.4312 |
| 14 | 5.39 | -1.3237 | 6.07 | -0.6431 |
| 15 | 0.43 | 0.1580 | 0.20 | -0.0730 |
| 16 | 7.83 | 1.9076 | 4.47 | -1.4517 |
| 17 | 5.82 | 0.5314 | 2.58 | -2.7072 |
| MD | -0.57 | -0.41 | ||
| MAD | 0.89 | 0.56 | ||
| RMSD | 1.08 | 0.85 | ||