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 | -27.44 | 4.4014 | -28.91 | 2.9265 |
| 2 | -4.61 | -4.5528 | -3.67 | -3.6086 |
| 3 | 33.33 | -3.9352 | 33.81 | -3.4616 |
| 4 | -6.48 | 12.4601 | -10.01 | 8.9325 |
| 5 | -40.76 | 7.5096 | -42.91 | 5.3574 |
| 6 | -21.14 | 23.9199 | -30.21 | 14.8468 |
| 7 | -21.67 | 2.7325 | -23.04 | 1.3629 |
| 8 | 40.70 | 0.2984 | 39.51 | -0.8869 |
| 9 | -9.66 | 4.9388 | -13.39 | 1.2100 |
| 10 | 21.78 | 2.9785 | 18.28 | -0.5181 |
| 11 | -16.46 | 14.3414 | -24.90 | 5.9001 |
| 12 | 17.01 | -0.5887 | 15.73 | -1.8713 |
| MD | 5.38 | 2.52 | ||
| MAD | 6.89 | 4.24 | ||
| RMSD | 9.51 | 5.81 | ||