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 | -2.78 | -1.8239 | -2.10 | -1.1374 |
| 2 | -0.51 | 1.5241 | -0.71 | 1.3196 |
| 3 | -1.71 | 0.8450 | -1.31 | 1.2447 |
| 4 | -6.14 | -2.2575 | -5.93 | -2.0464 |
| 5 | -10.31 | -3.2963 | -10.35 | -3.3396 |
| 6 | -10.66 | -0.6986 | -10.62 | -0.6593 |
| 7 | -19.51 | 0.6154 | -20.08 | 0.0456 |
| 8 | -26.83 | -1.4635 | -27.08 | -1.7080 |
| 9 | -29.28 | -2.8563 | -29.27 | -2.8524 |
| 10 | -27.25 | -0.4003 | -27.48 | -0.6327 |
| 11 | -23.89 | 2.4369 | -23.45 | 2.8756 |
| 12 | -29.10 | 0.1275 | -29.28 | -0.0472 |
| 13 | -31.05 | 1.6830 | -31.68 | 1.0492 |
| 14 | -36.21 | -2.2953 | -36.45 | -2.5411 |
| 15 | -40.40 | -1.5269 | -40.42 | -1.5460 |
| 16 | -48.60 | -1.5156 | -49.00 | -1.9168 |
| 17 | -48.92 | -0.5044 | -49.05 | -0.6266 |
| 18 | -60.91 | -0.4351 | -60.85 | -0.3794 |
| 19 | -66.27 | -1.4915 | -66.31 | -1.5318 |
| 20 | -69.22 | -0.4976 | -69.17 | -0.4495 |
| 21 | -77.04 | 3.6991 | -76.99 | 3.7550 |
| 22 | -111.24 | -2.1846 | -111.65 | -2.5852 |
| 23 | -137.34 | -3.0525 | -137.34 | -3.0514 |
| 24 | -154.43 | -2.8614 | -155.32 | -3.7487 |
| 25 | -218.86 | -6.1603 | -218.85 | -6.1476 |
| MD | -0.98 | -1.07 | ||
| MAD | 1.85 | 1.89 | ||
| RMSD | 2.27 | 2.36 | ||