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 | 1.79 | 2.7875 | 2.22 | 3.2185 |
| 2 | -51.29 | -37.9948 | -45.71 | -32.4086 |
| 3 | -1.57 | 12.7287 | -1.56 | 12.7384 |
| 4 | 15.56 | 34.7578 | -2.19 | 17.0066 |
| 5 | 15.22 | 34.7153 | 13.99 | 33.4850 |
| 6 | -27.21 | -0.3150 | -28.65 | -1.7450 |
| 7 | -20.35 | 17.7465 | -23.07 | 15.0301 |
| 8 | -99.55 | -11.1457 | -99.63 | -11.2264 |
| 9 | -70.30 | 30.7028 | -78.59 | 22.4069 |
| MD | 9.33 | 6.50 | ||
| MAD | 20.32 | 16.59 | ||
| RMSD | 24.51 | 19.69 | ||