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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 167.96 | 0.1564 | 168.46 | 0.6644 |
| 2 | 196.54 | 3.1350 | 196.88 | 3.4830 |
| 3 | 214.09 | 4.3928 | 214.47 | 4.7668 |
| 4 | 225.23 | 5.5267 | 225.62 | 5.9197 |
| 5 | 211.41 | -0.4897 | 211.52 | -0.3767 |
| 6 | 171.33 | -0.2702 | 171.39 | -0.2102 |
| 7 | 157.33 | -0.0678 | 157.66 | 0.2642 |
| 8 | 156.98 | 0.1791 | 157.17 | 0.3651 |
| 9 | 193.59 | 0.8892 | 193.86 | 1.1592 |
| 10 | 174.56 | 0.3647 | 174.87 | 0.6707 |
| 11 | 137.98 | 0.1774 | 138.10 | 0.2994 |
| 12 | 105.08 | -1.2191 | 105.08 | -1.2171 |
| MD | 1.06 | 1.32 | ||
| MAD | 1.41 | 1.62 | ||
| RMSD | 2.28 | 2.48 | ||
| max | 5.53 | 5.92 | ||
| min | -1.22 | -1.22 | ||