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.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 168.31 | 0.5117 | 168.36 | 0.5611 |
| 2 | 196.27 | 2.8692 | 196.37 | 2.9746 |
| 3 | 213.64 | 3.9438 | 213.75 | 4.0518 |
| 4 | 224.62 | 4.9198 | 224.73 | 5.0294 |
| 5 | 211.81 | -0.0872 | 211.83 | -0.0719 |
| 6 | 171.71 | 0.1105 | 171.72 | 0.1192 |
| 7 | 157.45 | 0.0492 | 157.49 | 0.0920 |
| 8 | 156.69 | -0.1099 | 156.79 | -0.0144 |
| 9 | 194.13 | 1.4282 | 194.29 | 1.5908 |
| 10 | 174.52 | 0.3239 | 174.56 | 0.3621 |
| 11 | 137.82 | 0.0231 | 137.84 | 0.0377 |
| 12 | 105.18 | -1.1186 | 105.18 | -1.1186 |
| MD | 1.07 | 1.13 | ||
| MAD | 1.29 | 1.34 | ||
| RMSD | 2.08 | 2.14 | ||