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 | 0.19 | -1.1085 | 1.22 | -0.0812 |
| 2 | 0.33 | -1.6435 | 1.94 | -0.0341 |
| 3 | 0.47 | -2.3163 | 2.80 | 0.0079 |
| 4 | 0.65 | -3.0275 | 3.73 | 0.0499 |
| 5 | 0.79 | -3.8235 | 4.61 | 0.0000 |
| 6 | 0.97 | -4.6346 | 5.68 | 0.0837 |
| MD | -2.76 | 0.00 | ||
| MAD | 2.76 | 0.04 | ||
| RMSD | 3.02 | 0.05 | ||