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 | 0.59 | -0.7017 | 1.32 | 0.0350 |
| 2 | 2.24 | -0.1834 | 2.68 | 0.2589 |
| 3 | 0.81 | -0.5929 | 1.43 | 0.0266 |
| 4 | 0.42 | -0.4290 | 0.91 | 0.0579 |
| 5 | 0.53 | -0.6324 | 1.13 | -0.0349 |
| 6 | 0.86 | -0.5648 | 1.44 | 0.0212 |
| 7 | 0.42 | -0.2749 | 0.65 | -0.0398 |
| 8 | 0.66 | -0.6608 | 1.42 | 0.0967 |
| 9 | 0.26 | -0.4235 | 0.75 | 0.0656 |
| 10 | 0.15 | -0.2889 | 0.31 | -0.1260 |
| 11 | 0.32 | -0.4816 | 0.90 | 0.0960 |
| 12 | 0.40 | -0.6442 | 1.16 | 0.1234 |
| 13 | 0.63 | -0.6568 | 1.59 | 0.3024 |
| 14 | 0.40 | -0.2985 | 0.95 | 0.2484 |
| 15 | 0.68 | -0.6218 | 1.29 | -0.0082 |
| 16 | 1.49 | -0.2081 | 1.73 | 0.0265 |
| 17 | 0.78 | -0.3588 | 1.15 | 0.0056 |
| 18 | 1.88 | -0.3243 | 2.28 | 0.0830 |
| 19 | 1.68 | -0.3864 | 2.18 | 0.1052 |
| 20 | 1.30 | -0.3419 | 1.87 | 0.2290 |
| 21 | 2.51 | -0.2919 | 2.94 | 0.1397 |
| 22 | 0.27 | -0.3111 | 0.79 | 0.2076 |
| 23 | 0.51 | -0.1697 | 0.74 | 0.0609 |
| 24 | 0.16 | -0.3408 | 0.52 | 0.0192 |
| 25 | 0.80 | -0.4354 | 1.29 | 0.0503 |
| 26 | 0.77 | -0.4691 | 1.31 | 0.0715 |
| 27 | 0.46 | -0.3769 | 1.01 | 0.1729 |
| 28 | 3.10 | -0.1871 | 3.57 | 0.2821 |
| MD | -0.42 | 0.09 | ||
| MAD | 0.42 | 0.11 | ||
| RMSD | 0.45 | 0.14 | ||