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.
| B3LYP | B3LYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -33.67 | 10.1341 | -38.93 | 4.8731 |
| 2 | -53.13 | 6.1673 | -55.89 | 3.4053 |
| 3 | -15.15 | 14.8470 | -22.07 | 7.9310 |
| 4 | -21.62 | 11.4771 | -26.10 | 7.0041 |
| 5 | -22.45 | 14.0543 | -30.38 | 6.1213 |
| 6 | -36.88 | 11.3197 | -42.00 | 6.1957 |
| 7 | 4.20 | 18.6041 | -4.43 | 9.9681 |
| 8 | 1.79 | 17.9946 | -6.33 | 9.8726 |
| 9 | 1.55 | 18.7458 | -7.45 | 9.7528 |
| 10 | -1.14 | 18.0617 | -9.57 | 9.6297 |
| 11 | -12.92 | 18.6804 | -23.23 | 8.3734 |
| 12 | -13.73 | 18.3674 | -24.09 | 8.0114 |
| 13 | -15.23 | 18.8695 | -25.94 | 8.1625 |
| 14 | -15.99 | 18.4136 | -26.70 | 7.7026 |
| MD | 15.41 | 7.64 | ||
| MAD | 15.41 | 7.64 | ||
| RMSD | 15.92 | 7.87 | ||
| max | 18.87 | 9.97 | ||
| min | 6.17 | 3.41 | ||