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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 17.40 | -0.7350 | 17.40 | -0.7363 |
| 2 | 81.61 | -1.6145 | 81.60 | -1.6159 |
| 3 | 39.56 | -2.6227 | 39.56 | -2.6228 |
| 4 | 39.56 | -2.6227 | 39.56 | -2.6228 |
| 5 | 18.28 | 0.2830 | 18.28 | 0.2821 |
| 6 | 18.28 | 0.2830 | 18.28 | 0.2821 |
| 7 | 30.66 | 0.2833 | 30.66 | 0.2757 |
| 8 | 54.13 | -2.8935 | 54.12 | -2.9015 |
| 9 | 2.08 | -0.1917 | 2.07 | -0.1970 |
| 10 | 107.82 | 1.6397 | 107.81 | 1.6344 |
| 11 | 5.62 | -1.8052 | 5.59 | -1.8360 |
| 12 | 58.77 | -1.4001 | 58.74 | -1.4306 |
| 13 | -1.90 | -1.5566 | -1.90 | -1.5627 |
| 14 | -1.90 | -1.5566 | -1.90 | -1.5627 |
| 15 | 14.67 | 1.2907 | 14.68 | 1.2958 |
| 16 | 14.67 | 1.2907 | 14.68 | 1.2958 |
| 17 | 1.83 | -1.2729 | 1.82 | -1.2806 |
| 18 | 1.83 | -1.2729 | 1.82 | -1.2806 |
| 19 | 13.50 | -0.1142 | 13.50 | -0.1076 |
| 20 | 13.50 | -0.1142 | 13.50 | -0.1076 |
| 21 | -15.45 | -2.9102 | -15.46 | -2.9175 |
| 22 | 22.46 | 2.3529 | 22.46 | 2.3456 |
| 23 | 3.29 | 0.3989 | 3.29 | 0.4019 |
| 24 | 32.87 | 3.2476 | 32.87 | 3.2537 |
| 25 | -5.12 | -2.3364 | -5.13 | -2.3535 |
| 26 | 16.31 | -1.0175 | 16.30 | -1.0339 |
| 27 | 11.27 | 0.3062 | 11.27 | 0.3125 |
| 28 | 51.12 | 3.9188 | 51.12 | 3.9240 |
| 29 | 13.78 | -0.9096 | 13.78 | -0.9097 |
| 30 | 10.98 | 0.2635 | 10.98 | 0.2634 |
| 31 | 3.49 | 0.3172 | 3.49 | 0.3163 |
| 32 | 22.49 | -0.1921 | 22.49 | -0.1929 |
| 33 | 2.80 | 1.0784 | 2.79 | 1.0724 |
| 34 | 43.51 | 1.7639 | 43.51 | 1.7592 |
| 35 | 6.12 | -0.7256 | 6.09 | -0.7631 |
| 36 | 34.23 | 1.2615 | 34.22 | 1.2489 |
| 37 | 46.03 | -2.1275 | 46.03 | -2.1274 |
| 38 | 33.19 | 0.0814 | 33.19 | 0.0815 |
| 39 | 4.56 | -1.1412 | 4.56 | -1.1413 |
| 40 | 6.57 | -2.1343 | 6.57 | -2.1344 |
| 41 | 4.74 | -0.3563 | 4.74 | -0.3567 |
| 42 | 21.11 | -0.0910 | 21.11 | -0.0913 |
| 43 | 11.69 | -0.4149 | 11.68 | -0.4171 |
| 44 | 15.70 | 0.4005 | 15.70 | 0.3982 |
| 45 | 5.38 | -1.3192 | 5.37 | -1.3304 |
| 46 | 17.73 | -1.8692 | 17.72 | -1.8804 |
| 47 | 11.32 | 1.7208 | 11.32 | 1.7207 |
| 48 | 11.32 | 1.7208 | 11.32 | 1.7207 |
| 49 | 2.71 | -0.4861 | 2.71 | -0.4893 |
| 50 | 11.99 | -0.7099 | 11.99 | -0.7130 |
| 51 | 0.41 | -1.2929 | 0.40 | -1.2982 |
| 52 | 6.43 | -1.4707 | 6.42 | -1.4760 |
| 53 | 2.73 | -0.6655 | 2.69 | -0.7089 |
| 54 | 19.14 | -0.7555 | 19.10 | -0.8000 |
| 55 | 0.89 | -0.9096 | 0.89 | -0.9099 |
| 56 | 32.18 | -1.2154 | 32.18 | -1.2157 |
| 57 | 12.16 | -1.5363 | 12.16 | -1.5419 |
| 58 | 6.54 | -1.5603 | 6.53 | -1.5659 |
| 59 | 3.53 | 0.4336 | 3.53 | 0.4302 |
| 60 | 25.25 | 2.0501 | 25.25 | 2.0466 |
| 61 | 9.85 | -0.8476 | 9.85 | -0.8477 |
| 62 | 11.46 | -1.6389 | 11.46 | -1.6391 |
| 63 | 4.41 | 0.9127 | 4.41 | 0.9114 |
| 64 | 17.70 | 0.4030 | 17.70 | 0.4017 |
| 65 | 7.35 | -2.4544 | 7.35 | -2.4545 |
| 66 | 7.74 | -2.6562 | 7.74 | -2.6563 |
| 67 | 6.67 | -1.3269 | 6.66 | -1.3366 |
| 68 | 20.90 | -1.4973 | 20.89 | -1.5071 |
| 69 | 8.07 | 0.5719 | 8.04 | 0.5352 |
| 70 | 18.24 | -0.0585 | 18.21 | -0.0941 |
| 71 | 10.14 | -0.2608 | 10.09 | -0.3147 |
| 72 | 17.27 | -0.1271 | 17.22 | -0.1821 |
| 73 | 12.69 | -1.8081 | 12.68 | -1.8246 |
| 74 | 15.77 | -2.0344 | 15.75 | -2.0509 |
| 75 | 39.24 | 0.8399 | 39.27 | 0.8677 |
| 76 | 39.24 | 0.8399 | 39.27 | 0.8677 |
| MD | -0.43 | -0.44 | ||
| MAD | 1.22 | 1.22 | ||
| RMSD | 1.49 | 1.50 | ||