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.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 39.16 | 0.7593 | 39.36 | 0.9634 |
| 2 | 25.44 | 0.4380 | 26.13 | 1.1273 |
| 3 | 18.09 | -1.1148 | 19.15 | -0.0451 |
| 4 | 79.13 | -4.0719 | 80.67 | -2.5309 |
| 5 | 46.92 | -7.6822 | 51.69 | -2.9142 |
| 6 | 36.23 | -10.8662 | 43.74 | -3.3567 |
| MD | -3.76 | -1.13 | ||
| MAD | 4.16 | 1.82 | ||
| RMSD | 5.71 | 2.17 | ||