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 | -30.33 | 1.5064 | -31.31 | 0.5264 |
| 2 | -1.24 | -1.1798 | -0.36 | -0.2988 |
| 3 | 37.30 | 0.0331 | 37.70 | 0.4311 |
| 4 | -14.61 | 4.3273 | -16.96 | 1.9843 |
| 5 | -44.79 | 3.4784 | -45.86 | 2.4134 |
| 6 | -36.60 | 8.4598 | -42.27 | 2.7898 |
| MD | 2.77 | 1.31 | ||
| MAD | 3.16 | 1.41 | ||
| RMSD | 4.20 | 1.74 | ||
| max | 8.46 | 2.79 | ||
| min | -1.18 | -0.30 | ||