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 | 31.63 | 2.4293 | 31.63 | 2.4293 |
| 2 | 42.23 | 8.5255 | 42.23 | 8.5255 |
| 3 | 84.78 | 6.3776 | 84.78 | 6.3776 |
| 4 | 28.87 | -3.2292 | 28.87 | -3.2292 |
| 5 | 21.80 | 4.5005 | 21.80 | 4.5005 |
| 6 | 49.31 | 1.3106 | 49.31 | 1.3106 |
| 7 | 82.48 | -1.0177 | 82.48 | -1.0177 |
| 8 | 30.77 | 2.8727 | 30.77 | 2.8727 |
| 9 | 18.22 | 4.8189 | 18.01 | 4.6059 |
| 10 | 2.63 | 1.4279 | 2.37 | 1.1659 |
| 11 | 14.49 | 6.1851 | 14.49 | 6.1851 |
| 12 | 19.42 | 2.6234 | 19.42 | 2.6184 |
| 13 | 45.29 | 3.5925 | 45.29 | 3.5925 |
| 14 | 26.72 | -2.5804 | 26.72 | -2.5794 |
| 15 | 24.12 | -0.9765 | 24.10 | -1.0015 |
| 16 | 29.90 | -1.5037 | 30.18 | -1.2207 |
| 17 | 24.58 | 1.0837 | 24.58 | 1.0837 |
| 18 | 27.50 | -1.2998 | 27.51 | -1.2948 |
| 19 | 51.87 | -2.3344 | 51.87 | -2.3344 |
| 20 | 12.05 | 2.5518 | 12.05 | 2.5528 |
| 21 | 6.21 | 6.4133 | 6.21 | 6.4133 |
| 22 | 86.72 | -2.7829 | 86.72 | -2.7829 |
| 23 | 25.48 | 0.5820 | 25.48 | 0.5830 |
| 24 | 34.63 | -3.3663 | 34.64 | -3.3633 |
| 25 | 62.31 | 7.6131 | 62.42 | 7.7231 |
| MD | 1.75 | 1.75 | ||
| MAD | 3.28 | 3.25 | ||
| RMSD | 3.94 | 3.93 | ||
| max | 8.53 | 8.53 | ||
| min | -3.37 | -3.36 | ||