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 | 168.23 | 0.4307 | 168.28 | 0.4765 |
| 2 | 195.88 | 2.4819 | 195.98 | 2.5801 |
| 3 | 213.19 | 3.4929 | 213.29 | 3.5934 |
| 4 | 224.11 | 4.4104 | 224.21 | 4.5123 |
| 5 | 211.84 | -0.0593 | 211.85 | -0.0452 |
| 6 | 171.71 | 0.1076 | 171.72 | 0.1158 |
| 7 | 157.32 | -0.0752 | 157.36 | -0.0355 |
| 8 | 156.87 | 0.0692 | 156.96 | 0.1579 |
| 9 | 194.20 | 1.4979 | 194.35 | 1.6488 |
| 10 | 174.65 | 0.4450 | 174.68 | 0.4804 |
| 11 | 138.03 | 0.2336 | 138.05 | 0.2471 |
| 12 | 105.35 | -0.9534 | 105.35 | -0.9533 |
| MD | 1.01 | 1.06 | ||
| MAD | 1.19 | 1.24 | ||
| RMSD | 1.86 | 1.92 | ||