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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 18.58 | 0.4448 | 18.57 | 0.4251 |
| 2 | 72.43 | -10.7921 | 72.41 | -10.8135 |
| 3 | 42.19 | 0.0136 | 42.19 | 0.0117 |
| 4 | 42.19 | 0.0136 | 42.19 | 0.0117 |
| 5 | 17.41 | -0.5929 | 17.39 | -0.6053 |
| 6 | 17.41 | -0.5929 | 17.39 | -0.6053 |
| 7 | 30.33 | -0.0489 | 30.26 | -0.1176 |
| 8 | 55.24 | -1.7832 | 55.16 | -1.8578 |
| 9 | -2.30 | -4.5707 | -2.35 | -4.6187 |
| 10 | 104.58 | -1.6006 | 104.53 | -1.6487 |
| 11 | 0.98 | -6.4465 | 0.81 | -6.6197 |
| 12 | 54.61 | -5.5572 | 54.45 | -5.7247 |
| 13 | -2.37 | -2.0282 | -2.41 | -2.0735 |
| 14 | -2.37 | -2.0282 | -2.41 | -2.0735 |
| 15 | 12.93 | -0.4477 | 12.95 | -0.4300 |
| 16 | 12.93 | -0.4477 | 12.95 | -0.4300 |
| 17 | -0.09 | -3.1867 | -0.17 | -3.2663 |
| 18 | -0.09 | -3.1867 | -0.17 | -3.2663 |
| 19 | 11.13 | -2.4814 | 11.16 | -2.4490 |
| 20 | 11.13 | -2.4814 | 11.16 | -2.4490 |
| 21 | -16.97 | -4.4289 | -17.03 | -4.4921 |
| 22 | 19.66 | -0.4531 | 19.59 | -0.5168 |
| 23 | 1.43 | -1.4579 | 1.44 | -1.4453 |
| 24 | 29.15 | -0.4687 | 29.18 | -0.4449 |
| 25 | -4.91 | -2.1333 | -4.99 | -2.2087 |
| 26 | 16.61 | -0.7237 | 16.54 | -0.7872 |
| 27 | 10.11 | -0.8488 | 10.17 | -0.7944 |
| 28 | 48.88 | 1.6841 | 48.93 | 1.7300 |
| 29 | 11.69 | -3.0029 | 11.69 | -3.0044 |
| 30 | 11.39 | 0.6711 | 11.39 | 0.6699 |
| 31 | 3.02 | -0.1534 | 3.00 | -0.1672 |
| 32 | 24.32 | 1.6404 | 24.31 | 1.6281 |
| 33 | 2.82 | 1.1013 | 2.76 | 1.0398 |
| 34 | 45.14 | 3.3882 | 45.10 | 3.3462 |
| 35 | 4.28 | -2.5660 | 4.04 | -2.8070 |
| 36 | 32.08 | -0.8883 | 32.01 | -0.9564 |
| 37 | 47.22 | -0.9412 | 47.22 | -0.9400 |
| 38 | 34.20 | 1.0940 | 34.20 | 1.0949 |
| 39 | 2.78 | -2.9249 | 2.77 | -2.9269 |
| 40 | 4.40 | -4.2962 | 4.40 | -4.2982 |
| 41 | 2.54 | -2.5618 | 2.53 | -2.5672 |
| 42 | 18.67 | -2.5349 | 18.66 | -2.5402 |
| 43 | 9.68 | -2.4208 | 9.64 | -2.4553 |
| 44 | 13.78 | -1.5165 | 13.75 | -1.5507 |
| 45 | 5.42 | -1.2805 | 5.30 | -1.4033 |
| 46 | 17.44 | -2.1578 | 17.32 | -2.2810 |
| 47 | 8.81 | -0.7896 | 8.81 | -0.7904 |
| 48 | 8.81 | -0.7896 | 8.81 | -0.7904 |
| 49 | 0.56 | -2.6435 | 0.51 | -2.6913 |
| 50 | 10.83 | -1.8655 | 10.79 | -1.9134 |
| 51 | -0.24 | -1.9357 | -0.31 | -2.0131 |
| 52 | 5.50 | -2.4027 | 5.42 | -2.4796 |
| 53 | 2.36 | -1.0354 | 2.14 | -1.2605 |
| 54 | 19.25 | -0.6548 | 19.01 | -0.8947 |
| 55 | -3.54 | -5.3397 | -3.54 | -5.3445 |
| 56 | 29.12 | -4.2836 | 29.11 | -4.2885 |
| 57 | 12.44 | -1.2644 | 12.36 | -1.3401 |
| 58 | 6.63 | -1.4746 | 6.55 | -1.5508 |
| 59 | 3.31 | 0.2099 | 3.27 | 0.1660 |
| 60 | 23.52 | 0.3214 | 23.48 | 0.2759 |
| 61 | 8.64 | -2.0600 | 8.64 | -2.0628 |
| 62 | 10.35 | -2.7541 | 10.34 | -2.7568 |
| 63 | 3.95 | 0.4522 | 3.93 | 0.4337 |
| 64 | 17.02 | -0.2815 | 17.00 | -0.3004 |
| 65 | 5.21 | -4.5860 | 5.21 | -4.5877 |
| 66 | 5.14 | -5.2633 | 5.14 | -5.2649 |
| 67 | 6.25 | -1.7514 | 6.15 | -1.8468 |
| 68 | 19.46 | -2.9368 | 19.37 | -3.0320 |
| 69 | 8.50 | 0.9968 | 8.30 | 0.7990 |
| 70 | 16.85 | -1.4467 | 16.67 | -1.6297 |
| 71 | 10.80 | 0.3962 | 10.54 | 0.1413 |
| 72 | 17.40 | -0.0012 | 17.13 | -0.2707 |
| 73 | 13.32 | -1.1752 | 13.18 | -1.3173 |
| 74 | 15.07 | -2.7306 | 14.93 | -2.8728 |
| 75 | 38.15 | -0.2533 | 38.13 | -0.2690 |
| 76 | 38.15 | -0.2533 | 38.13 | -0.2690 |
| MD | -1.63 | -1.68 | ||
| MAD | 1.95 | 1.99 | ||
| RMSD | 2.65 | 2.69 | ||