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 | 34.93 | -0.4107 | 34.94 | -0.4021 |
| 2 | 29.63 | -1.2862 | 29.46 | -1.4571 |
| 3 | 26.59 | -1.7114 | 26.68 | -1.6155 |
| 4 | 38.56 | -0.9953 | 38.51 | -1.0528 |
| 5 | 26.65 | -1.5265 | 26.74 | -1.4401 |
| 6 | 33.72 | -1.9184 | 33.17 | -2.4688 |
| 7 | 21.72 | -0.4184 | 20.03 | -2.1077 |
| 8 | 17.64 | -0.6169 | 15.82 | -2.4363 |
| 9 | 14.25 | 4.4479 | 11.59 | 1.7940 |
| 10 | 22.73 | -0.8179 | 22.66 | -0.8937 |
| 11 | 27.78 | 1.4785 | 26.92 | 0.6192 |
| 12 | 19.81 | 1.7098 | 18.91 | 0.8131 |
| 13 | 13.87 | 1.6661 | 12.77 | 0.5662 |
| 14 | 12.04 | 0.9427 | 11.02 | -0.0783 |
| 15 | 6.05 | 0.7501 | 5.01 | -0.2918 |
| 16 | 4.42 | 0.4197 | 3.26 | -0.7364 |
| 17 | 12.88 | 1.3829 | 11.60 | 0.0991 |
| 18 | 5.47 | 1.4653 | 4.07 | 0.0695 |
| 19 | 0.48 | 1.8757 | -0.93 | 0.4731 |
| 20 | 17.68 | 2.6927 | 15.87 | 0.8870 |
| 21 | 16.01 | 2.4794 | 14.23 | 0.6992 |
| 22 | 23.72 | 3.9139 | 22.18 | 2.3691 |
| 23 | 29.36 | 4.0023 | 27.69 | 2.3316 |
| 24 | 21.42 | 3.3198 | 19.70 | 1.6012 |
| 25 | 21.43 | 3.2361 | 19.53 | 1.3422 |
| 26 | 32.25 | 4.1777 | 30.44 | 2.3613 |
| MD | 1.16 | 0.04 | ||
| MAD | 1.91 | 1.19 | ||
| RMSD | 2.27 | 1.43 | ||