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 | 16.59 | -1.5490 | 16.58 | -1.5550 |
| 2 | 94.77 | 11.5480 | 94.76 | 11.5415 |
| 3 | 37.33 | -4.8533 | 37.33 | -4.8538 |
| 4 | 37.33 | -4.8533 | 37.33 | -4.8538 |
| 5 | 20.06 | 2.0588 | 20.05 | 2.0546 |
| 6 | 20.06 | 2.0588 | 20.05 | 2.0546 |
| 7 | 30.54 | 0.1606 | 30.51 | 0.1303 |
| 8 | 52.77 | -4.2542 | 52.73 | -4.2862 |
| 9 | 5.33 | 3.0594 | 5.31 | 3.0380 |
| 10 | 115.84 | 9.6611 | 115.82 | 9.6397 |
| 11 | 11.22 | 3.7895 | 11.12 | 3.6947 |
| 12 | 64.40 | 4.2272 | 64.30 | 4.1341 |
| 13 | -4.39 | -4.0514 | -4.41 | -4.0732 |
| 14 | -4.39 | -4.0514 | -4.41 | -4.0732 |
| 15 | 12.78 | -0.6021 | 12.79 | -0.5931 |
| 16 | 12.78 | -0.6021 | 12.79 | -0.5931 |
| 17 | 0.49 | -2.6106 | 0.46 | -2.6430 |
| 18 | 0.49 | -2.6106 | 0.46 | -2.6430 |
| 19 | 12.06 | -1.5461 | 12.08 | -1.5272 |
| 20 | 12.06 | -1.5461 | 12.08 | -1.5272 |
| 21 | -15.55 | -3.0076 | -15.58 | -3.0358 |
| 22 | 20.64 | 0.5313 | 20.61 | 0.5030 |
| 23 | 2.58 | -0.3134 | 2.58 | -0.3057 |
| 24 | 31.77 | 2.1513 | 31.78 | 2.1630 |
| 25 | -8.04 | -5.2595 | -8.08 | -5.2996 |
| 26 | 13.38 | -3.9471 | 13.35 | -3.9834 |
| 27 | 9.38 | -1.5826 | 9.40 | -1.5559 |
| 28 | 49.79 | 2.5882 | 49.81 | 2.6079 |
| 29 | 16.90 | 2.2060 | 16.90 | 2.2055 |
| 30 | 13.10 | 2.3751 | 13.09 | 2.3747 |
| 31 | 5.09 | 1.9231 | 5.09 | 1.9190 |
| 32 | 21.55 | -1.1344 | 21.54 | -1.1381 |
| 33 | 3.10 | 1.3835 | 3.08 | 1.3584 |
| 34 | 41.94 | 0.1933 | 41.92 | 0.1744 |
| 35 | 5.94 | -0.9140 | 5.82 | -1.0259 |
| 36 | 32.27 | -0.7006 | 32.23 | -0.7360 |
| 37 | 45.92 | -2.2372 | 45.92 | -2.2368 |
| 38 | 34.70 | 1.5868 | 34.70 | 1.5871 |
| 39 | 4.11 | -1.5869 | 4.11 | -1.5875 |
| 40 | 8.03 | -0.6687 | 8.03 | -0.6693 |
| 41 | 7.08 | 1.9791 | 7.08 | 1.9775 |
| 42 | 23.72 | 2.5231 | 23.72 | 2.5215 |
| 43 | 13.84 | 1.7438 | 13.83 | 1.7331 |
| 44 | 16.82 | 1.5204 | 16.81 | 1.5098 |
| 45 | 5.52 | -1.1790 | 5.47 | -1.2263 |
| 46 | 19.19 | -0.4116 | 19.14 | -0.4590 |
| 47 | 15.27 | 5.6656 | 15.27 | 5.6654 |
| 48 | 15.27 | 5.6656 | 15.27 | 5.6654 |
| 49 | 5.86 | 2.6576 | 5.84 | 2.6426 |
| 50 | 14.09 | 1.3893 | 14.07 | 1.3743 |
| 51 | 0.14 | -1.5649 | 0.11 | -1.5897 |
| 52 | 7.03 | -0.8701 | 7.01 | -0.8948 |
| 53 | 4.12 | 0.7234 | 4.01 | 0.6089 |
| 54 | 20.23 | 0.3288 | 20.11 | 0.2093 |
| 55 | 5.00 | 3.2004 | 5.00 | 3.1990 |
| 56 | 35.96 | 2.5557 | 35.95 | 2.5543 |
| 57 | 13.79 | 0.0850 | 13.76 | 0.0594 |
| 58 | 4.68 | -3.4191 | 4.66 | -3.4449 |
| 59 | 4.92 | 1.8176 | 4.90 | 1.8020 |
| 60 | 29.14 | 5.9439 | 29.13 | 5.9278 |
| 61 | 9.98 | -0.7159 | 9.98 | -0.7167 |
| 62 | 16.11 | 3.0117 | 16.11 | 3.0109 |
| 63 | 5.78 | 2.2830 | 5.78 | 2.2771 |
| 64 | 20.56 | 3.2646 | 20.56 | 3.2586 |
| 65 | 10.71 | 0.9101 | 10.71 | 0.9096 |
| 66 | 8.50 | -1.8992 | 8.50 | -1.8997 |
| 67 | 5.97 | -2.0306 | 5.93 | -2.0684 |
| 68 | 23.48 | 1.0752 | 23.44 | 1.0375 |
| 69 | 6.37 | -1.1260 | 6.28 | -1.2215 |
| 70 | 21.44 | 3.1419 | 21.35 | 3.0514 |
| 71 | 9.58 | -0.8208 | 9.44 | -0.9566 |
| 72 | 17.45 | 0.0528 | 17.31 | -0.0879 |
| 73 | 11.52 | -2.9800 | 11.46 | -3.0408 |
| 74 | 16.96 | -0.8444 | 16.89 | -0.9052 |
| 75 | 40.59 | 2.1882 | 40.61 | 2.2122 |
| 76 | 40.59 | 2.1882 | 40.61 | 2.2122 |
| MD | 0.46 | 0.44 | ||
| MAD | 2.37 | 2.37 | ||
| RMSD | 3.08 | 3.08 | ||