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 | 7.92 | -32.6681 | 19.21 | -21.3835 |
| 2 | 3.25 | -8.4329 | 2.83 | -8.8452 |
| 3 | 14.58 | -20.3578 | 16.68 | -18.2559 |
| 4 | 17.66 | -8.2325 | 18.04 | -7.8535 |
| 5 | 1.60 | -17.1945 | 7.52 | -11.2747 |
| 6 | 63.93 | 45.6278 | 51.81 | 33.5100 |
| 7 | 16.52 | -5.7927 | 19.19 | -3.1200 |
| 8 | 2.02 | -5.8899 | 3.07 | -4.8444 |
| 9 | 32.55 | -5.5848 | 33.90 | -4.2277 |
| 10 | 0.70 | -0.2609 | 0.60 | -0.3642 |
| 11 | 29.65 | -5.4256 | 30.16 | -4.9240 |
| 12 | 4.02 | -1.1804 | 4.84 | -0.3555 |
| 13 | -1.94 | -5.8128 | -0.16 | -4.0309 |
| 14 | 22.21 | -0.3838 | 21.02 | -1.5745 |
| 15 | -8.52 | -19.5935 | -6.95 | -18.0156 |
| 16 | 9.39 | -16.6912 | 12.87 | -13.2080 |
| 17 | 23.00 | 5.9813 | 21.98 | 4.9584 |
| 18 | 4.44 | -0.0776 | 3.02 | -1.5038 |
| 19 | -10.96 | -24.3392 | -8.05 | -21.4309 |
| 20 | -22.34 | -22.8176 | -15.19 | -15.6695 |
| 21 | 7.06 | -20.5466 | 9.30 | -18.3071 |
| 22 | 12.29 | -3.7637 | 14.36 | -1.6854 |
| MD | -7.88 | -6.47 | ||
| MAD | 12.58 | 9.97 | ||
| RMSD | 17.07 | 13.22 | ||