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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BLYP | BLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.77 | 0.1910 | 1.72 | 2.6849 |
| 2 | 2.97 | 4.9956 | 2.33 | 4.3618 |
| 3 | -2.07 | 0.4815 | -0.67 | 1.8773 |
| 4 | -5.83 | -1.9529 | -5.23 | -1.3483 |
| 5 | -15.02 | -8.0123 | -15.14 | -8.1349 |
| 6 | -8.45 | 1.5115 | -8.39 | 1.5724 |
| 7 | -18.35 | 1.7796 | -20.29 | -0.1553 |
| 8 | -27.79 | -2.4175 | -28.61 | -3.2426 |
| 9 | -27.77 | -1.3540 | -27.76 | -1.3435 |
| 10 | -24.73 | 2.1203 | -25.42 | 1.4273 |
| 11 | -24.97 | 1.3625 | -23.79 | 2.5380 |
| 12 | -23.41 | 5.8155 | -23.98 | 5.2509 |
| 13 | -22.61 | 10.1232 | -24.84 | 7.8870 |
| 14 | -26.31 | 7.5976 | -27.11 | 6.7956 |
| 15 | -34.92 | 3.9546 | -34.97 | 3.8982 |
| 16 | -38.30 | 8.7829 | -39.41 | 7.6734 |
| 17 | -46.22 | 2.1995 | -46.66 | 1.7636 |
| 18 | -50.11 | 10.3592 | -49.95 | 10.5180 |
| 19 | -58.93 | 5.8453 | -59.05 | 5.7263 |
| 20 | -57.59 | 11.1287 | -57.45 | 11.2657 |
| 21 | -66.13 | 14.6063 | -65.98 | 14.7632 |
| 22 | -101.56 | 7.4971 | -102.95 | 6.1148 |
| 23 | -123.55 | 10.7384 | -123.55 | 10.7415 |
| 24 | -141.53 | 10.0420 | -144.84 | 6.7268 |
| 25 | -209.80 | 2.9023 | -209.76 | 2.9357 |
| MD | 4.41 | 4.09 | ||
| MAD | 5.51 | 5.23 | ||
| RMSD | 6.82 | 6.42 | ||