All results were obtained with the aug-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 | 26.51 | -2.6931 | 26.51 | -2.6931 |
| 2 | 32.25 | -1.4451 | 32.25 | -1.4451 |
| 3 | 78.11 | -0.2883 | 78.11 | -0.2883 |
| 4 | 29.02 | -3.0802 | 29.02 | -3.0802 |
| 5 | 16.47 | -0.8266 | 16.47 | -0.8266 |
| 6 | 46.78 | -1.2215 | 46.78 | -1.2215 |
| 7 | 82.63 | -0.8738 | 82.63 | -0.8738 |
| 8 | 26.61 | -1.2936 | 26.61 | -1.2936 |
| 9 | 11.95 | -1.4506 | 11.94 | -1.4608 |
| 10 | -1.79 | -2.9898 | -1.80 | -3.0005 |
| 11 | 6.26 | -2.0429 | 6.26 | -2.0429 |
| 12 | 15.85 | -0.9517 | 15.85 | -0.9519 |
| 13 | 41.47 | -0.2295 | 41.47 | -0.2295 |
| 14 | 26.34 | -2.9569 | 26.34 | -2.9568 |
| 15 | 23.09 | -2.0116 | 23.09 | -2.0076 |
| 16 | 28.13 | -3.2707 | 28.11 | -3.2883 |
| 17 | 21.55 | -1.9501 | 21.55 | -1.9501 |
| 18 | 26.47 | -2.3255 | 26.48 | -2.3241 |
| 19 | 51.87 | -2.3271 | 51.87 | -2.3271 |
| 20 | 7.93 | -1.5677 | 7.93 | -1.5673 |
| 21 | -4.36 | -4.1591 | -4.36 | -4.1588 |
| 22 | 93.43 | 3.9303 | 93.43 | 3.9303 |
| 23 | 23.49 | -1.4141 | 23.49 | -1.4137 |
| 24 | 35.70 | -2.2959 | 35.71 | -2.2941 |
| 25 | 56.54 | 1.8418 | 56.61 | 1.9059 |
| MD | -1.52 | -1.51 | ||
| MAD | 1.98 | 1.98 | ||
| RMSD | 2.22 | 2.23 | ||