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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.48 | -2.0998 | -0.45 | -2.0661 |
| 2 | 24.10 | 2.2175 | 23.97 | 2.0919 |
| 3 | 8.02 | 0.8224 | 8.05 | 0.8484 |
| 4 | 1.28 | 0.2882 | 1.13 | 0.1433 |
| 5 | 0.56 | -0.3684 | 0.95 | 0.0178 |
| 6 | 2.90 | 0.2803 | 2.59 | -0.0321 |
| 7 | 13.89 | 2.7437 | 13.78 | 2.6275 |
| 8 | 21.42 | -1.4806 | 21.52 | -1.3820 |
| 9 | 7.37 | 0.4305 | 7.12 | 0.1823 |
| 10 | 1.15 | -2.4309 | 2.44 | -1.1395 |
| 11 | -7.01 | -8.9187 | -2.63 | -4.5413 |
| 12 | 55.78 | 8.8333 | 55.25 | 8.2953 |
| 13 | 39.47 | 3.4337 | 38.67 | 2.6328 |
| 14 | 22.45 | -1.7547 | 22.37 | -1.8329 |
| 15 | 7.50 | 0.2438 | 7.64 | 0.3836 |
| 16 | 11.32 | 0.5057 | 11.33 | 0.5173 |
| 17 | 26.98 | -0.0009 | 27.50 | 0.5214 |
| 18 | 12.47 | 1.3066 | 12.18 | 1.0246 |
| 19 | 4.97 | 0.3683 | 5.00 | 0.4038 |
| 20 | 19.61 | -0.6168 | 19.52 | -0.7070 |
| 21 | 1.24 | 0.3022 | 1.13 | 0.1920 |
| 22 | 3.77 | 0.5361 | 3.83 | 0.6035 |
| 23 | 4.92 | -0.3362 | 5.08 | -0.1819 |
| 24 | 10.89 | -1.6325 | 10.93 | -1.5945 |
| 25 | 27.93 | 1.4414 | 27.96 | 1.4733 |
| 26 | 16.68 | -1.4835 | 16.52 | -1.6381 |
| 27 | 66.82 | 2.6499 | 67.35 | 3.1759 |
| 28 | 32.44 | 1.2184 | 32.43 | 1.2080 |
| 29 | 11.86 | -0.0414 | 11.79 | -0.1086 |
| 30 | 10.51 | 1.0111 | 10.31 | 0.8141 |
| 31 | 13.47 | -0.5788 | 13.79 | -0.2565 |
| 32 | 6.19 | -0.9122 | 6.09 | -1.0143 |
| 33 | 10.37 | 4.7545 | 9.12 | 3.4979 |
| 34 | 6.30 | -0.9553 | 6.33 | -0.9260 |
| MD | 0.29 | 0.39 | ||
| MAD | 1.68 | 1.41 | ||
| RMSD | 2.67 | 2.14 | ||