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 | -0.77 | 0.1910 | 1.71 | 2.6740 |
| 2 | 2.97 | 4.9956 | 2.45 | 4.4776 |
| 3 | -2.07 | 0.4815 | -0.99 | 1.5645 |
| 4 | -5.83 | -1.9529 | -5.05 | -1.1689 |
| 5 | -15.02 | -8.0123 | -15.08 | -8.0663 |
| 6 | -8.45 | 1.5115 | -8.54 | 1.4195 |
| 7 | -18.35 | 1.7796 | -20.60 | -0.4724 |
| 8 | -27.79 | -2.4175 | -28.64 | -3.2705 |
| 9 | -27.77 | -1.3540 | -27.77 | -1.3500 |
| 10 | -24.73 | 2.1203 | -24.80 | 2.0543 |
| 11 | -24.97 | 1.3625 | -24.36 | 1.9675 |
| 12 | -23.41 | 5.8155 | -24.30 | 4.9265 |
| 13 | -22.61 | 10.1232 | -25.65 | 7.0782 |
| 14 | -26.31 | 7.5976 | -27.52 | 6.3916 |
| 15 | -34.92 | 3.9546 | -35.22 | 3.6526 |
| 16 | -38.30 | 8.7829 | -38.59 | 8.4919 |
| 17 | -46.22 | 2.1995 | -46.99 | 1.4315 |
| 18 | -50.11 | 10.3592 | -50.27 | 10.2032 |
| 19 | -58.93 | 5.8453 | -59.70 | 5.0813 |
| 20 | -57.59 | 11.1287 | -57.51 | 11.2097 |
| 21 | -66.13 | 14.6063 | -66.09 | 14.6513 |
| 22 | -101.56 | 7.4971 | -103.89 | 5.1691 |
| 23 | -123.55 | 10.7384 | -123.55 | 10.7404 |
| 24 | -141.53 | 10.0420 | -145.62 | 5.9450 |
| 25 | -209.80 | 2.9023 | -208.89 | 3.8073 |
| MD | 4.41 | 3.94 | ||
| MAD | 5.51 | 5.09 | ||
| RMSD | 6.82 | 6.27 | ||
| max | 14.61 | 14.65 | ||
| min | -8.01 | -8.07 | ||