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.
| BLYP | BLYP-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.01 | -1.1644 | 3.67 | 0.5026 |
| 2 | 4.50 | -0.5210 | 5.43 | 0.4110 |
| 3 | 15.84 | -2.7695 | 18.86 | 0.2485 |
| 4 | 12.75 | -3.2091 | 15.94 | -0.0211 |
| 5 | 16.41 | -4.2381 | 20.41 | -0.2371 |
| 6 | 12.75 | -3.9556 | 17.52 | 0.8114 |
| 7 | 11.64 | -4.7302 | 16.72 | 0.3548 |
| 8 | -0.65 | -1.1766 | 0.35 | -0.1796 |
| 9 | -1.09 | -2.5954 | 1.48 | -0.0284 |
| 10 | -1.29 | -2.7935 | 1.32 | -0.1755 |
| 11 | -4.65 | -7.3762 | 2.21 | -0.5202 |
| 12 | -3.55 | -7.9697 | 3.90 | -0.5157 |
| 13 | -0.75 | -10.8707 | 10.07 | -0.0527 |
| 14 | -5.94 | -11.1567 | 4.31 | -0.9087 |
| 15 | -3.53 | -15.7618 | 12.33 | 0.1032 |
| 16 | 0.35 | -1.1790 | 1.54 | 0.0150 |
| 17 | 0.89 | -2.3944 | 3.69 | 0.4126 |
| 18 | -0.35 | -2.6955 | 2.39 | 0.0405 |
| 19 | 1.05 | -3.4148 | 4.76 | 0.3002 |
| 20 | -1.77 | -4.5110 | 2.60 | -0.1430 |
| 21 | -0.48 | -6.2116 | 5.89 | 0.1554 |
| 22 | 1.91 | -5.1352 | 6.82 | -0.2272 |
| MD | -4.81 | 0.02 | ||
| MAD | 4.81 | 0.29 | ||
| RMSD | 6.07 | 0.38 | ||
| max | -0.52 | 0.81 | ||
| min | -15.76 | -0.91 | ||