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 | 0.78 | 0.1792 | 0.49 | -0.1098 |
| 2 | 0.80 | 0.1829 | 0.48 | -0.1381 |
| 3 | 1.47 | 0.5102 | 0.67 | -0.2958 |
| 4 | 3.28 | 0.4672 | 2.54 | -0.2768 |
| 5 | 0.79 | 0.1915 | 0.45 | -0.1455 |
| 6 | 0.81 | 0.2018 | 0.45 | -0.1552 |
| 7 | 1.50 | 0.5642 | 0.61 | -0.3268 |
| 8 | 1.59 | 0.4162 | 0.91 | -0.2708 |
| 9 | 1.65 | 0.3529 | 1.00 | -0.2991 |
| 10 | 2.16 | 0.9094 | 0.76 | -0.4916 |
| 11 | 3.16 | 0.5286 | 2.32 | -0.3084 |
| 12 | 3.24 | 0.5040 | 2.42 | -0.3170 |
| 13 | 3.97 | 0.6892 | 2.85 | -0.4328 |
| 14 | 3.95 | 0.8703 | 2.54 | -0.5437 |
| 15 | 5.82 | 0.8981 | 4.32 | -0.6059 |
| MD | 0.50 | -0.31 | ||
| MAD | 0.50 | 0.31 | ||
| RMSD | 0.56 | 0.35 | ||
| max | 0.91 | -0.11 | ||
| min | 0.18 | -0.61 | ||