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.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 168.45 | 0.6508 | 169.42 | 1.6198 |
| 2 | 198.58 | 5.1767 | 199.24 | 5.8407 |
| 3 | 216.38 | 6.6759 | 217.09 | 7.3909 |
| 4 | 227.70 | 8.0022 | 228.45 | 8.7522 |
| 5 | 211.45 | -0.4485 | 211.67 | -0.2335 |
| 6 | 171.51 | -0.0896 | 171.63 | 0.0254 |
| 7 | 158.62 | 1.2234 | 159.26 | 1.8554 |
| 8 | 157.79 | 0.9898 | 158.15 | 1.3458 |
| 9 | 193.31 | 0.6109 | 193.83 | 1.1259 |
| 10 | 175.18 | 0.9771 | 175.76 | 1.5601 |
| 11 | 138.53 | 0.7304 | 138.76 | 0.9644 |
| 12 | 104.91 | -1.3889 | 104.91 | -1.3869 |
| MD | 1.93 | 2.41 | ||
| MAD | 2.25 | 2.68 | ||
| RMSD | 3.44 | 3.87 | ||
| max | 8.00 | 8.75 | ||
| min | -1.39 | -1.39 | ||