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. J. Chem. Theory Comput. 2011, 7, 291-309.
| DSD-BLYP | DSD-BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.88 | 0.0490 | 0.83 | 0.0023 |
| 2 | 2.07 | -0.5306 | 2.29 | -0.3113 |
| 3 | 2.89 | -0.4803 | 3.06 | -0.3146 |
| 4 | 4.38 | -0.4867 | 4.65 | -0.2153 |
| 5 | 4.62 | -0.5557 | 4.92 | -0.2597 |
| 6 | 4.11 | -0.3570 | 4.25 | -0.2157 |
| 7 | 4.29 | -0.3927 | 4.45 | -0.2275 |
| 8 | 5.87 | -0.8161 | 6.24 | -0.4514 |
| 9 | 5.92 | -0.8321 | 6.32 | -0.4331 |
| 10 | 5.47 | -0.6090 | 5.77 | -0.3086 |
| 11 | 5.47 | -0.5772 | 5.76 | -0.2865 |
| 12 | 5.81 | -0.3576 | 5.89 | -0.2819 |
| 13 | 6.15 | -0.6045 | 6.52 | -0.2252 |
| 14 | 6.15 | -0.5607 | 6.41 | -0.2963 |
| 15 | 0.28 | 0.0054 | 0.21 | -0.0641 |
| 16 | 7.05 | 1.1275 | 6.13 | 0.2068 |
| 17 | 5.88 | 0.5916 | 5.08 | -0.2084 |
| MD | -0.32 | -0.23 | ||
| MAD | 0.53 | 0.25 | ||
| RMSD | 0.59 | 0.27 | ||