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.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 169.78 | 1.9846 | 170.26 | 2.4646 |
| 2 | 199.32 | 5.9162 | 199.75 | 6.3482 |
| 3 | 217.24 | 7.5414 | 217.70 | 7.9964 |
| 4 | 228.74 | 9.0430 | 229.22 | 9.5180 |
| 5 | 212.27 | 0.3728 | 212.37 | 0.4728 |
| 6 | 172.30 | 0.7011 | 172.36 | 0.7551 |
| 7 | 160.63 | 3.2283 | 161.01 | 3.6063 |
| 8 | 159.91 | 3.1106 | 160.21 | 3.4056 |
| 9 | 192.72 | 0.0188 | 193.37 | 0.6668 |
| 10 | 176.82 | 2.6173 | 177.16 | 2.9573 |
| 11 | 141.08 | 3.2781 | 141.20 | 3.3981 |
| 12 | 107.56 | 1.2604 | 107.56 | 1.2624 |
| MD | 3.26 | 3.57 | ||
| MAD | 3.26 | 3.57 | ||
| RMSD | 4.26 | 4.55 | ||
| max | 9.04 | 9.52 | ||
| min | 0.02 | 0.47 | ||