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 | 35.73 | 44.7256 | 15.50 | 24.4968 |
| 2 | -75.61 | -17.1076 | -61.08 | -2.5798 |
| 3 | 9.85 | 11.7547 | 3.07 | 4.9681 |
| 4 | 29.08 | 20.8775 | 16.60 | 8.4035 |
| 5 | -8.07 | -4.9731 | -3.66 | -0.5570 |
| 6 | -21.39 | -21.7932 | -0.76 | -1.1604 |
| MD | 5.58 | 5.60 | ||
| MAD | 20.21 | 7.03 | ||
| RMSD | 23.69 | 10.83 | ||