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.
| B3LYP | B3LYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 168.45 | 0.6508 | 168.57 | 0.7663 |
| 2 | 198.58 | 5.1767 | 198.86 | 5.4606 |
| 3 | 216.38 | 6.6759 | 216.67 | 6.9653 |
| 4 | 227.70 | 8.0022 | 228.00 | 8.2970 |
| 5 | 211.45 | -0.4485 | 211.49 | -0.4133 |
| 6 | 171.51 | -0.0896 | 171.53 | -0.0693 |
| 7 | 158.62 | 1.2234 | 158.72 | 1.3213 |
| 8 | 157.79 | 0.9898 | 158.04 | 1.2357 |
| 9 | 193.31 | 0.6109 | 193.69 | 0.9911 |
| 10 | 175.18 | 0.9771 | 175.27 | 1.0652 |
| 11 | 138.53 | 0.7304 | 138.56 | 0.7641 |
| 12 | 104.91 | -1.3889 | 104.91 | -1.3888 |
| MD | 1.93 | 2.08 | ||
| MAD | 2.25 | 2.39 | ||
| RMSD | 3.44 | 3.60 | ||