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 | 37.15 | -1.2503 | 37.46 | -0.9373 |
| 2 | 22.88 | -2.1229 | 24.18 | -0.8159 |
| 3 | 15.07 | -4.1318 | 17.05 | -2.1483 |
| 4 | 72.24 | -10.9600 | 75.55 | -7.6452 |
| 5 | 31.56 | -23.0389 | 40.34 | -14.2557 |
| 6 | 23.45 | -23.6472 | 36.74 | -10.3611 |
| MD | -10.86 | -6.03 | ||
| MAD | 10.86 | 6.03 | ||
| RMSD | 14.34 | 7.91 | ||