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 | -5.57 | -5.7137 | -0.19 | -0.3343 |
| 2 | -1.90 | -2.8030 | 0.44 | -0.4646 |
| 3 | -6.10 | -7.2492 | 1.93 | 0.7838 |
| 4 | -3.80 | -4.5865 | 0.49 | -0.2993 |
| 5 | -5.22 | -6.5341 | 1.70 | 0.3906 |
| 6 | -0.67 | -2.5357 | 1.45 | -0.4159 |
| 7 | 0.44 | -1.9255 | 1.76 | -0.6097 |
| 8 | -4.69 | -6.7594 | 2.75 | 0.6761 |
| 9 | -2.80 | -5.3093 | 1.88 | -0.6304 |
| 10 | -2.90 | -4.9357 | 1.40 | -0.6396 |
| MD | -4.84 | -0.15 | ||
| MAD | 4.84 | 0.52 | ||
| RMSD | 5.15 | 0.55 | ||