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 | 1.00 | 0.3971 | 0.68 | 0.0789 |
| 2 | 1.03 | 0.4134 | 0.68 | 0.0637 |
| 3 | 2.20 | 1.2360 | 1.15 | 0.1880 |
| 4 | 3.72 | 0.9027 | 2.78 | -0.0373 |
| 5 | 1.03 | 0.4371 | 0.66 | 0.0613 |
| 6 | 1.06 | 0.4576 | 0.68 | 0.0715 |
| 7 | 2.29 | 1.3568 | 1.13 | 0.1934 |
| 8 | 2.14 | 0.9597 | 1.33 | 0.1522 |
| 9 | 2.09 | 0.7851 | 1.42 | 0.1145 |
| 10 | 3.44 | 2.1900 | 1.58 | 0.3279 |
| 11 | 3.70 | 1.0641 | 2.62 | -0.0116 |
| 12 | 3.73 | 0.9901 | 2.71 | -0.0347 |
| 13 | 4.69 | 1.4027 | 3.37 | 0.0887 |
| 14 | 4.93 | 1.8429 | 3.00 | -0.0874 |
| 15 | 6.65 | 1.7239 | 4.77 | -0.1588 |
| MD | 1.08 | 0.07 | ||
| MAD | 1.08 | 0.11 | ||
| RMSD | 1.20 | 0.14 | ||