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 | 7.29 | 16.2862 | -1.42 | 7.5815 |
| 2 | -67.19 | -8.6913 | -61.17 | -2.6708 |
| 3 | 3.22 | 5.1153 | 0.14 | 2.0357 |
| 4 | 17.44 | 9.2411 | 11.74 | 3.5412 |
| 5 | -5.58 | -2.4825 | -3.56 | -0.4634 |
| 6 | -9.91 | -10.3130 | -1.04 | -1.4417 |
| MD | 1.53 | 1.43 | ||
| MAD | 8.69 | 2.96 | ||
| RMSD | 9.70 | 3.73 | ||