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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 19.38 | 1.2356 | 19.37 | 1.2339 |
| 2 | 67.06 | -16.1569 | 67.06 | -16.1588 |
| 3 | 42.27 | 0.0860 | 42.27 | 0.0858 |
| 4 | 42.27 | 0.0860 | 42.27 | 0.0858 |
| 5 | 17.78 | -0.2180 | 17.78 | -0.2193 |
| 6 | 17.78 | -0.2180 | 17.78 | -0.2193 |
| 7 | 28.59 | -1.7919 | 28.58 | -1.8022 |
| 8 | 51.36 | -5.6643 | 51.34 | -5.6751 |
| 9 | -3.23 | -5.5017 | -3.24 | -5.5089 |
| 10 | 95.13 | -11.0451 | 95.13 | -11.0523 |
| 11 | -3.57 | -11.0005 | -3.61 | -11.0408 |
| 12 | 47.40 | -12.7715 | 47.36 | -12.8114 |
| 13 | -4.87 | -4.5303 | -4.88 | -4.5384 |
| 14 | -4.87 | -4.5303 | -4.88 | -4.5384 |
| 15 | 10.38 | -3.0007 | 10.39 | -2.9946 |
| 16 | 10.38 | -3.0007 | 10.39 | -2.9946 |
| 17 | -0.85 | -3.9485 | -0.86 | -3.9591 |
| 18 | -0.85 | -3.9485 | -0.86 | -3.9591 |
| 19 | 10.19 | -3.4184 | 10.20 | -3.4098 |
| 20 | 10.19 | -3.4184 | 10.20 | -3.4098 |
| 21 | -18.62 | -6.0777 | -18.63 | -6.0876 |
| 22 | 19.06 | -1.0518 | 19.05 | -1.0617 |
| 23 | 0.49 | -2.3982 | 0.50 | -2.3942 |
| 24 | 28.05 | -1.5656 | 28.06 | -1.5582 |
| 25 | -7.06 | -4.2755 | -7.08 | -4.2960 |
| 26 | 13.43 | -3.9044 | 13.41 | -3.9238 |
| 27 | 7.41 | -3.5465 | 7.42 | -3.5374 |
| 28 | 45.56 | -1.6395 | 45.57 | -1.6326 |
| 29 | 11.00 | -3.6942 | 11.00 | -3.6943 |
| 30 | 10.69 | -0.0284 | 10.69 | -0.0285 |
| 31 | 2.69 | -0.4782 | 2.69 | -0.4794 |
| 32 | 25.64 | 2.9596 | 25.64 | 2.9585 |
| 33 | 3.43 | 1.7130 | 3.42 | 1.7047 |
| 34 | 45.39 | 3.6395 | 45.38 | 3.6332 |
| 35 | 4.02 | -2.8302 | 3.97 | -2.8777 |
| 36 | 31.52 | -1.4519 | 31.50 | -1.4675 |
| 37 | 48.21 | 0.0493 | 48.21 | 0.0494 |
| 38 | 33.28 | 0.1699 | 33.28 | 0.1700 |
| 39 | 3.74 | -1.9640 | 3.74 | -1.9642 |
| 40 | 1.45 | -7.2492 | 1.45 | -7.2494 |
| 41 | 0.30 | -4.8027 | 0.30 | -4.8032 |
| 42 | 15.68 | -5.5219 | 15.68 | -5.5224 |
| 43 | 6.91 | -5.1869 | 6.91 | -5.1900 |
| 44 | 13.77 | -1.5261 | 13.77 | -1.5292 |
| 45 | 3.92 | -2.7828 | 3.90 | -2.7981 |
| 46 | 12.44 | -7.1627 | 12.42 | -7.1781 |
| 47 | 6.71 | -2.8855 | 6.71 | -2.8856 |
| 48 | 6.71 | -2.8855 | 6.71 | -2.8856 |
| 49 | -2.24 | -5.4394 | -2.24 | -5.4438 |
| 50 | 6.93 | -5.7653 | 6.93 | -5.7697 |
| 51 | -1.54 | -3.2367 | -1.54 | -3.2440 |
| 52 | 3.04 | -4.8612 | 3.03 | -4.8685 |
| 53 | 0.15 | -3.2497 | 0.10 | -3.3030 |
| 54 | 14.06 | -5.8439 | 14.00 | -5.8987 |
| 55 | -5.37 | -7.1698 | -5.37 | -7.1702 |
| 56 | 25.13 | -8.2674 | 25.13 | -8.2678 |
| 57 | 10.68 | -3.0176 | 10.67 | -3.0252 |
| 58 | 3.56 | -4.5408 | 3.55 | -4.5486 |
| 59 | 2.95 | -0.1535 | 2.94 | -0.1582 |
| 60 | 20.08 | -3.1151 | 20.08 | -3.1200 |
| 61 | 6.91 | -3.7902 | 6.91 | -3.7904 |
| 62 | 7.17 | -5.9277 | 7.17 | -5.9279 |
| 63 | 3.70 | 0.1958 | 3.69 | 0.1941 |
| 64 | 13.23 | -4.0730 | 13.23 | -4.0748 |
| 65 | 2.34 | -7.4617 | 2.34 | -7.4619 |
| 66 | -0.21 | -10.6095 | -0.21 | -10.6096 |
| 67 | 4.94 | -3.0575 | 4.93 | -3.0706 |
| 68 | 18.02 | -4.3841 | 18.00 | -4.3972 |
| 69 | 7.27 | -0.2335 | 7.22 | -0.2785 |
| 70 | 14.95 | -3.3458 | 14.91 | -3.3893 |
| 71 | 9.84 | -0.5581 | 9.78 | -0.6242 |
| 72 | 14.57 | -2.8264 | 14.51 | -2.8940 |
| 73 | 12.89 | -1.6149 | 12.86 | -1.6370 |
| 74 | 12.23 | -5.5689 | 12.21 | -5.5910 |
| 75 | 37.61 | -0.7883 | 37.64 | -0.7592 |
| 76 | 37.61 | -0.7883 | 37.64 | -0.7592 |
| MD | -3.53 | -3.54 | ||
| MAD | 3.80 | 3.81 | ||
| RMSD | 4.90 | 4.91 | ||