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 | 1.95 | 0.3305 | 1.97 | 0.3518 |
| 2 | 24.33 | 2.4455 | 24.27 | 2.3861 |
| 3 | 7.25 | 0.0498 | 7.25 | 0.0540 |
| 4 | 1.16 | 0.1727 | 1.11 | 0.1228 |
| 5 | 0.94 | 0.0149 | 1.11 | 0.1810 |
| 6 | 2.75 | 0.1295 | 2.61 | -0.0086 |
| 7 | 12.32 | 1.1691 | 12.25 | 1.1018 |
| 8 | 21.47 | -1.4327 | 21.52 | -1.3826 |
| 9 | 7.27 | 0.3281 | 7.17 | 0.2332 |
| 10 | 3.05 | -0.5294 | 3.61 | 0.0329 |
| 11 | -1.24 | -3.1494 | 0.64 | -1.2660 |
| 12 | 51.30 | 4.3473 | 51.04 | 4.0880 |
| 13 | 39.58 | 3.5404 | 39.22 | 3.1759 |
| 14 | 25.23 | 1.0290 | 25.19 | 0.9885 |
| 15 | 7.93 | 0.6735 | 8.00 | 0.7386 |
| 16 | 10.46 | -0.3492 | 10.46 | -0.3532 |
| 17 | 28.05 | 1.0737 | 28.29 | 1.3123 |
| 18 | 11.67 | 0.5099 | 11.54 | 0.3828 |
| 19 | 4.31 | -0.2901 | 4.33 | -0.2703 |
| 20 | 18.60 | -1.6252 | 18.56 | -1.6673 |
| 21 | 1.18 | 0.2431 | 1.13 | 0.1928 |
| 22 | 3.72 | 0.4889 | 3.74 | 0.5123 |
| 23 | 5.36 | 0.0980 | 5.42 | 0.1615 |
| 24 | 11.78 | -0.7442 | 11.79 | -0.7283 |
| 25 | 26.99 | 0.5025 | 26.99 | 0.5044 |
| 26 | 16.78 | -1.3809 | 16.69 | -1.4714 |
| 27 | 65.98 | 1.8093 | 66.23 | 2.0633 |
| 28 | 32.56 | 1.3376 | 32.53 | 1.3084 |
| 29 | 12.00 | 0.0959 | 11.98 | 0.0847 |
| 30 | 9.76 | 0.2606 | 9.68 | 0.1769 |
| 31 | 14.40 | 0.3475 | 14.56 | 0.5070 |
| 32 | 5.68 | -1.4159 | 5.65 | -1.4513 |
| 33 | 9.14 | 3.5157 | 8.58 | 2.9627 |
| 34 | 6.81 | -0.4516 | 6.82 | -0.4444 |
| MD | 0.39 | 0.43 | ||
| MAD | 1.06 | 0.96 | ||
| RMSD | 1.53 | 1.38 | ||