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 | 0.47 | -1.0540 | 1.17 | -0.3501 |
| 2 | 2.00 | 0.3901 | 1.93 | 0.3214 |
| 3 | 2.38 | 0.4297 | 2.85 | 0.9037 |
| 4 | 1.06 | -0.7347 | 1.68 | -0.1104 |
| 5 | 1.60 | -0.4969 | 2.00 | -0.1020 |
| 6 | 2.34 | 0.4078 | 2.39 | 0.4596 |
| 7 | 1.13 | -1.0485 | 1.67 | -0.5076 |
| 8 | 1.28 | -1.0779 | 1.61 | -0.7494 |
| 9 | 1.84 | -0.7173 | 2.11 | -0.4491 |
| 10 | 2.82 | 0.1454 | 2.98 | 0.3051 |
| MD | -0.38 | -0.03 | ||
| MAD | 0.65 | 0.43 | ||
| RMSD | 0.72 | 0.49 | ||