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 | 40.69 | 2.2887 | 40.83 | 2.4328 |
| 2 | 26.28 | 1.2772 | 26.75 | 1.7541 |
| 3 | 18.96 | -0.2357 | 19.70 | 0.5035 |
| 4 | 89.38 | 6.1802 | 90.43 | 7.2273 |
| 5 | 59.06 | 4.4643 | 62.32 | 7.7194 |
| 6 | 50.13 | 3.0303 | 55.32 | 8.2180 |
| MD | 2.83 | 4.64 | ||
| MAD | 2.91 | 4.64 | ||
| RMSD | 3.52 | 5.61 | ||