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 | 2.85 | -0.3184 | 3.16 | -0.0133 |
| 2 | 5.06 | 0.0445 | 5.32 | 0.2963 |
| 3 | 18.57 | -0.2252 | 19.40 | 0.5962 |
| 4 | 15.45 | -0.6737 | 16.34 | 0.2191 |
| 5 | 19.76 | -0.9310 | 20.92 | 0.2323 |
| 6 | 16.08 | -0.9166 | 17.41 | 0.4109 |
| 7 | 15.33 | -1.4140 | 16.78 | 0.0375 |
| 8 | 0.12 | -0.4078 | 0.37 | -0.1560 |
| 9 | 0.75 | -0.7503 | 1.50 | 0.0015 |
| 10 | 0.73 | -0.7228 | 1.48 | 0.0340 |
| 11 | 1.04 | -1.5793 | 2.94 | 0.3202 |
| 12 | 2.68 | -1.5171 | 4.69 | 0.4889 |
| 13 | 7.21 | -2.5277 | 10.14 | 0.3962 |
| 14 | 2.37 | -2.2205 | 5.10 | 0.5118 |
| 15 | 8.36 | -3.2964 | 12.42 | 0.7571 |
| 16 | 1.26 | -0.2471 | 1.61 | 0.0964 |
| 17 | 2.83 | -0.4564 | 3.57 | 0.2832 |
| 18 | 1.69 | -0.6305 | 2.45 | 0.1273 |
| 19 | 3.93 | -0.6213 | 4.90 | 0.3488 |
| 20 | 1.75 | -0.9628 | 2.99 | 0.2761 |
| 21 | 4.33 | -1.2920 | 5.95 | 0.3336 |
| 22 | 5.90 | -1.1877 | 7.37 | 0.2766 |
| MD | -1.04 | 0.27 | ||
| MAD | 1.04 | 0.28 | ||
| RMSD | 1.31 | 0.34 | ||