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 | -43.10 | 0.7017 | -44.31 | -0.5119 |
| 2 | -58.55 | 0.7466 | -59.20 | 0.1046 |
| 3 | -26.49 | 3.5067 | -27.96 | 2.0407 |
| 4 | -29.87 | 3.2346 | -30.78 | 2.3210 |
| 5 | -34.26 | 2.2364 | -35.88 | 0.6176 |
| 6 | -45.79 | 2.4088 | -46.86 | 1.3390 |
| 7 | -8.07 | 6.3349 | -10.20 | 4.2002 |
| 8 | -10.10 | 6.1006 | -12.18 | 4.0197 |
| 9 | -10.91 | 6.2922 | -13.12 | 4.0795 |
| 10 | -13.15 | 6.0487 | -15.30 | 3.8983 |
| 11 | -27.13 | 4.4674 | -29.51 | 2.0927 |
| 12 | -27.63 | 4.4669 | -30.00 | 2.0990 |
| 13 | -29.64 | 4.4641 | -32.10 | 2.0050 |
| 14 | -30.03 | 4.3746 | -32.46 | 1.9408 |
| MD | 3.96 | 2.16 | ||
| MAD | 3.96 | 2.23 | ||
| RMSD | 4.37 | 2.59 | ||