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 | 66.81 | 9.3738 | 66.82 | 9.3752 |
| 2 | 39.74 | 4.3996 | 40.29 | 4.9454 |
| 3 | 45.03 | 7.7810 | 45.51 | 8.2648 |
| 4 | 37.38 | 2.1015 | 38.57 | 3.2949 |
| 5 | 25.08 | 2.5054 | 25.80 | 3.2258 |
| 6 | 4.54 | 5.5533 | 4.31 | 5.3231 |
| 7 | 0.91 | -0.1655 | 1.19 | 0.1063 |
| 8 | 4.15 | -5.3466 | 4.26 | -5.2381 |
| 9 | 11.51 | 1.0120 | 12.02 | 1.5217 |
| 10 | 68.93 | -0.6317 | 70.18 | 0.6188 |
| 11 | 99.96 | 5.6006 | 100.00 | 5.6379 |
| MD | 2.93 | 3.37 | ||
| MAD | 4.04 | 4.32 | ||
| RMSD | 4.96 | 5.15 | ||