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 | -0.16 | 0.8357 | 0.09 | 1.0897 |
| 2 | -23.80 | -10.4957 | -17.68 | -4.3827 |
| 3 | -12.39 | 1.9124 | -12.45 | 1.8484 |
| 4 | -5.63 | 13.5737 | -17.76 | 1.4417 |
| 5 | -9.81 | 9.6902 | -11.74 | 7.7562 |
| 6 | -24.47 | 2.4296 | -24.71 | 2.1946 |
| 7 | -31.37 | 6.7318 | -32.84 | 5.2618 |
| 8 | -97.99 | -9.5905 | -98.07 | -9.6675 |
| 9 | -86.90 | 14.1003 | -89.83 | 11.1693 |
| MD | 3.24 | 1.86 | ||
| MAD | 7.71 | 4.98 | ||
| RMSD | 9.03 | 6.12 | ||
| max | 14.10 | 11.17 | ||
| min | -10.50 | -9.67 | ||