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 | -25.99 | 17.8052 | -30.51 | 13.2904 |
| 2 | -45.94 | 13.3582 | -48.52 | 10.7791 |
| 3 | -8.09 | 21.9095 | -13.38 | 16.6174 |
| 4 | -15.63 | 17.4722 | -19.01 | 14.0896 |
| 5 | -15.05 | 21.4546 | -21.03 | 15.4698 |
| 6 | -30.37 | 17.8333 | -34.46 | 13.7370 |
| 7 | 11.78 | 26.1821 | 3.89 | 18.2905 |
| 8 | 9.49 | 25.6916 | 2.01 | 18.2134 |
| 9 | 9.26 | 26.4628 | 1.18 | 18.3754 |
| 10 | 6.59 | 25.7943 | -1.07 | 18.1264 |
| 11 | -4.83 | 26.7724 | -13.45 | 18.1499 |
| 12 | -5.73 | 26.3670 | -14.24 | 17.8566 |
| 13 | -7.06 | 27.0405 | -15.90 | 18.2008 |
| 14 | -7.91 | 26.4899 | -16.57 | 17.8322 |
| MD | 22.90 | 16.36 | ||
| MAD | 22.90 | 16.36 | ||
| RMSD | 23.32 | 16.53 | ||