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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 36.52 | 0.7226 | 37.84 | 2.0407 |
| 2 | 44.90 | -7.7023 | 46.84 | -5.7566 |
| 3 | 25.09 | -6.3059 | 30.07 | -1.3350 |
| 4 | 21.69 | -6.7056 | 28.57 | 0.1740 |
| 5 | 34.09 | -3.7147 | 37.94 | 0.1376 |
| 6 | 24.74 | -5.2597 | 30.66 | 0.6638 |
| 7 | 14.41 | -6.9895 | 22.63 | 1.2278 |
| MD | -5.14 | -0.41 | ||
| MAD | 5.34 | 1.62 | ||
| RMSD | 5.79 | 2.42 | ||