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 | 2.31 | -0.8635 | 3.77 | 0.5955 |
| 2 | 4.77 | -0.2529 | 5.58 | 0.5621 |
| 3 | 17.49 | -1.1154 | 20.13 | 1.5246 |
| 4 | 14.14 | -1.8242 | 16.93 | 0.9658 |
| 5 | 17.99 | -2.6597 | 21.49 | 0.8423 |
| 6 | 13.85 | -2.8589 | 18.02 | 1.3121 |
| 7 | 12.90 | -3.4663 | 17.35 | 0.9837 |
| 8 | -0.40 | -0.9333 | 0.47 | -0.0613 |
| 9 | -0.50 | -2.0123 | 1.74 | 0.2337 |
| 10 | -0.76 | -2.2617 | 1.53 | 0.0293 |
| 11 | -3.71 | -6.4361 | 2.29 | -0.4371 |
| 12 | -2.44 | -6.8552 | 4.09 | -0.3332 |
| 13 | 1.07 | -9.0518 | 10.53 | 0.4142 |
| 14 | -4.68 | -9.9044 | 4.28 | -0.9384 |
| 15 | -1.18 | -13.4079 | 12.70 | 0.4731 |
| 16 | 0.69 | -0.8382 | 1.74 | 0.2068 |
| 17 | 1.47 | -1.8107 | 3.92 | 0.6443 |
| 18 | 0.22 | -2.1253 | 2.62 | 0.2687 |
| 19 | 2.00 | -2.4636 | 5.25 | 0.7874 |
| 20 | -0.92 | -3.6619 | 2.90 | 0.1601 |
| 21 | 0.60 | -5.1287 | 6.17 | 0.4423 |
| 22 | 3.03 | -4.0167 | 7.33 | 0.2763 |
| MD | -3.82 | 0.41 | ||
| MAD | 3.82 | 0.57 | ||
| RMSD | 5.05 | 0.69 | ||
| max | -0.25 | 1.52 | ||
| min | -13.41 | -0.94 | ||