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 | 2.01 | -1.1644 | 3.12 | -0.0475 |
| 2 | 4.50 | -0.5210 | 5.40 | 0.3832 |
| 3 | 15.84 | -2.9595 | 18.83 | 0.0317 |
| 4 | 12.75 | -3.3691 | 16.00 | -0.1240 |
| 5 | 16.41 | -4.2781 | 20.48 | -0.2118 |
| 6 | 12.75 | -4.2456 | 17.55 | 0.5455 |
| 7 | 11.64 | -5.1002 | 16.89 | 0.1474 |
| 8 | -0.65 | -1.1766 | 0.53 | 0.0036 |
| 9 | -1.09 | -2.5854 | 1.82 | 0.3151 |
| 10 | -1.29 | -2.7435 | 1.52 | 0.0658 |
| 11 | -4.65 | -7.2662 | 2.86 | 0.2443 |
| 12 | -3.55 | -7.7497 | 4.43 | 0.2265 |
| 13 | -0.75 | -10.4907 | 10.76 | 1.0247 |
| 14 | -5.94 | -10.5267 | 4.75 | 0.1631 |
| 15 | -3.53 | -15.1918 | 12.21 | 0.5463 |
| 16 | 0.35 | -1.1590 | 1.68 | 0.1713 |
| 17 | 0.89 | -2.4044 | 3.78 | 0.4895 |
| 18 | -0.35 | -2.6655 | 2.57 | 0.2451 |
| 19 | 1.05 | -3.5048 | 4.45 | -0.1044 |
| 20 | -1.77 | -4.4810 | 2.68 | -0.0256 |
| 21 | -0.48 | -6.1016 | 5.50 | -0.1217 |
| 22 | 1.91 | -5.1752 | 7.23 | 0.1403 |
| MD | -4.77 | 0.19 | ||
| MAD | 4.77 | 0.24 | ||
| RMSD | 5.93 | 0.34 | ||