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.
| PWPB95 | PWPB95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 169.60 | 1.7982 | 169.64 | 1.8442 |
| 2 | 196.88 | 3.4813 | 196.99 | 3.5860 |
| 3 | 214.27 | 4.5679 | 214.38 | 4.6762 |
| 4 | 225.22 | 5.5235 | 225.33 | 5.6338 |
| 5 | 212.52 | 0.6196 | 212.53 | 0.6337 |
| 6 | 172.67 | 1.0741 | 172.68 | 1.0823 |
| 7 | 159.44 | 2.0373 | 159.48 | 2.0772 |
| 8 | 157.51 | 0.7142 | 157.60 | 0.8036 |
| 9 | 193.35 | 0.6495 | 193.50 | 0.8007 |
| 10 | 175.31 | 1.1133 | 175.35 | 1.1487 |
| 11 | 138.98 | 1.1797 | 138.99 | 1.1933 |
| 12 | 105.70 | -0.5986 | 105.70 | -0.5985 |
| MD | 1.85 | 1.91 | ||
| MAD | 1.95 | 2.01 | ||
| RMSD | 2.52 | 2.58 | ||