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 | -0.15 | -0.2860 | 1.27 | 1.1276 |
| 2 | 0.45 | -0.4488 | 1.12 | 0.2191 |
| 3 | -0.13 | -1.2755 | 2.18 | 1.0286 |
| 4 | 0.69 | -0.1000 | 1.75 | 0.9582 |
| 5 | 0.03 | -1.2774 | 1.99 | 0.6782 |
| 6 | 1.19 | -0.6762 | 1.78 | -0.0907 |
| 7 | 1.91 | -0.4558 | 2.29 | -0.0771 |
| 8 | 0.74 | -1.3296 | 2.84 | 0.7697 |
| 9 | 1.46 | -1.0518 | 2.68 | 0.1679 |
| 10 | 1.99 | -0.0488 | 3.11 | 1.0658 |
| MD | -0.69 | 0.58 | ||
| MAD | 0.69 | 0.62 | ||
| RMSD | 0.84 | 0.74 | ||