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.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 167.96 | 0.1564 | 168.02 | 0.2235 |
| 2 | 196.54 | 3.1350 | 196.69 | 3.2863 |
| 3 | 214.09 | 4.3928 | 214.25 | 4.5473 |
| 4 | 225.23 | 5.5267 | 225.38 | 5.6838 |
| 5 | 211.41 | -0.4897 | 211.43 | -0.4691 |
| 6 | 171.33 | -0.2702 | 171.34 | -0.2584 |
| 7 | 157.33 | -0.0678 | 157.39 | -0.0099 |
| 8 | 156.98 | 0.1791 | 157.11 | 0.3105 |
| 9 | 193.59 | 0.8892 | 193.81 | 1.1092 |
| 10 | 174.56 | 0.3647 | 174.62 | 0.4162 |
| 11 | 137.98 | 0.1774 | 138.00 | 0.1971 |
| 12 | 105.08 | -1.2191 | 105.08 | -1.2190 |
| MD | 1.06 | 1.15 | ||
| MAD | 1.41 | 1.48 | ||
| RMSD | 2.28 | 2.37 | ||