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),
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M06HF | M06HF-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -12.58 | 2.6193 | -12.53 | 2.6726 |
| 2 | 7.66 | 5.7630 | 7.67 | 5.7666 |
| 3 | 8.49 | 1.6920 | 8.50 | 1.6975 |
| 4 | 0.45 | -6.5516 | 0.47 | -6.5322 |
| 5 | -0.34 | -0.4373 | -0.30 | -0.4037 |
| 6 | 1.51 | 0.1141 | 1.53 | 0.1318 |
| 7 | -2.16 | 1.0417 | -2.15 | 1.0545 |
| 8 | -1.71 | -0.4139 | -1.70 | -0.4049 |
| 9 | -0.61 | 1.1853 | -0.60 | 1.2026 |
| 10 | -15.15 | 2.3541 | -15.12 | 2.3762 |
| 11 | -9.67 | 0.3335 | -9.66 | 0.3415 |
| 12 | -4.92 | 3.6845 | -4.91 | 3.6886 |
| 13 | -5.44 | 0.8565 | -5.42 | 0.8791 |
| 14 | -5.43 | 0.8698 | -5.40 | 0.8999 |
| 15 | -5.88 | 0.7162 | -5.85 | 0.7478 |
| 16 | -5.85 | 0.5453 | -5.84 | 0.5648 |
| 17 | -2.52 | 0.4827 | -2.49 | 0.5144 |
| 18 | -2.43 | 1.4707 | -2.43 | 1.4714 |
| 19 | -11.69 | 0.3107 | -11.69 | 0.3126 |
| 20 | 6.28 | 1.5792 | 6.28 | 1.5837 |
| 21 | -12.80 | -0.2047 | -12.79 | -0.1864 |
| 22 | -9.79 | 1.3113 | -9.76 | 1.3375 |
| 23 | -7.51 | 1.0907 | -7.50 | 1.1016 |
| 24 | -12.90 | -0.0959 | -12.87 | -0.0654 |
| 25 | -1.23 | 2.0744 | -1.22 | 2.0829 |
| 26 | -2.05 | 1.8464 | -2.01 | 1.8942 |
| 27 | -3.24 | -0.5388 | -3.22 | -0.5239 |
| 28 | -4.49 | 1.4056 | -4.47 | 1.4274 |
| 29 | -5.17 | 1.0278 | -5.14 | 1.0636 |
| 30 | -4.03 | 0.1668 | -4.03 | 0.1681 |
| 31 | 2.28 | 1.5829 | 2.29 | 1.5941 |
| 32 | -9.21 | 1.5883 | -9.19 | 1.6128 |
| 33 | -6.00 | 2.3963 | -5.98 | 2.4160 |
| 34 | 5.07 | 2.3691 | 5.07 | 2.3745 |
| 35 | -7.58 | 1.8249 | -7.57 | 1.8282 |
| 36 | 1.89 | 1.8925 | 1.93 | 1.9315 |
| 37 | -0.74 | 2.1616 | -0.72 | 2.1838 |
| 38 | -21.20 | 1.3035 | -21.19 | 1.3106 |
| 39 | -25.19 | -1.0901 | -25.17 | -1.0671 |
| 40 | -27.25 | -1.8456 | -27.22 | -1.8244 |
| 41 | -10.08 | 3.0218 | -10.07 | 3.0324 |
| 42 | -3.17 | 3.2306 | -3.17 | 3.2279 |
| 43 | -2.84 | -0.5384 | -2.78 | -0.4798 |
| MD | 1.03 | 1.05 | ||
| MAD | 1.57 | 1.58 | ||
| RMSD | 2.07 | 2.07 | ||