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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| B2PLYP | B2PLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.10 | -0.4217 | 1.37 | -0.1502 |
| 2 | 1.67 | 0.0596 | 1.63 | 0.0189 |
| 3 | 1.97 | 0.0186 | 2.20 | 0.2554 |
| 4 | 1.41 | -0.3866 | 1.56 | -0.2317 |
| 5 | 1.94 | -0.1577 | 2.07 | -0.0246 |
| 6 | 2.00 | 0.0669 | 1.99 | 0.0549 |
| 7 | 1.81 | -0.3671 | 2.07 | -0.1027 |
| 8 | 1.99 | -0.3715 | 2.18 | -0.1788 |
| 9 | 2.24 | -0.3243 | 2.32 | -0.2452 |
| 10 | 2.64 | -0.0360 | 2.65 | -0.0269 |
| MD | -0.19 | -0.06 | ||
| MAD | 0.22 | 0.13 | ||
| RMSD | 0.27 | 0.16 | ||
| max | 0.07 | 0.26 | ||
| min | -0.42 | -0.25 | ||