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.
| M05 | M05-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 18.89 | 0.7493 | 18.77 | 0.6277 |
| 2 | 69.99 | -13.2324 | 69.82 | -13.4041 |
| 3 | 41.51 | -0.6748 | 41.47 | -0.7071 |
| 4 | 41.51 | -0.6748 | 41.47 | -0.7071 |
| 5 | 18.33 | 0.3265 | 18.30 | 0.3018 |
| 6 | 18.33 | 0.3265 | 18.30 | 0.3018 |
| 7 | 29.80 | -0.5787 | 29.60 | -0.7831 |
| 8 | 56.21 | -0.8133 | 55.85 | -1.1748 |
| 9 | -2.80 | -5.0656 | -2.87 | -5.1411 |
| 10 | 108.60 | 2.4214 | 108.52 | 2.3449 |
| 11 | 1.00 | -6.4313 | 0.49 | -6.9408 |
| 12 | 55.96 | -4.2122 | 55.60 | -4.5663 |
| 13 | -1.81 | -1.4716 | -2.16 | -1.8238 |
| 14 | -1.81 | -1.4716 | -2.16 | -1.8238 |
| 15 | 13.67 | 0.2886 | 13.75 | 0.3706 |
| 16 | 13.67 | 0.2886 | 13.75 | 0.3706 |
| 17 | 2.99 | -0.1107 | 2.42 | -0.6763 |
| 18 | 2.99 | -0.1107 | 2.42 | -0.6763 |
| 19 | 14.09 | 0.4789 | 14.08 | 0.4711 |
| 20 | 14.09 | 0.4789 | 14.08 | 0.4711 |
| 21 | -15.35 | -2.8126 | -15.81 | -3.2672 |
| 22 | 20.63 | 0.5151 | 20.13 | 0.0243 |
| 23 | 2.91 | 0.0179 | 2.92 | 0.0333 |
| 24 | 30.24 | 0.6186 | 30.25 | 0.6307 |
| 25 | -4.37 | -1.5904 | -4.83 | -2.0460 |
| 26 | 17.37 | 0.0407 | 16.97 | -0.3585 |
| 27 | 10.81 | -0.1545 | 10.80 | -0.1588 |
| 28 | 50.02 | 2.8153 | 49.88 | 2.6811 |
| 29 | 11.79 | -2.9043 | 11.75 | -2.9429 |
| 30 | 12.58 | 1.8574 | 12.55 | 1.8278 |
| 31 | 3.63 | 0.4604 | 3.49 | 0.3208 |
| 32 | 26.30 | 3.6200 | 26.20 | 3.5216 |
| 33 | 2.92 | 1.1998 | 2.68 | 0.9550 |
| 34 | 48.17 | 6.4210 | 48.02 | 6.2684 |
| 35 | 4.28 | -2.5714 | 3.51 | -3.3355 |
| 36 | 33.16 | 0.1869 | 33.00 | 0.0343 |
| 37 | 45.89 | -2.2689 | 45.92 | -2.2396 |
| 38 | 32.90 | -0.2144 | 32.92 | -0.1917 |
| 39 | 3.96 | -1.7405 | 3.90 | -1.8013 |
| 40 | 5.57 | -3.1255 | 5.51 | -3.1868 |
| 41 | 4.05 | -1.0502 | 3.94 | -1.1570 |
| 42 | 18.82 | -2.3775 | 18.72 | -2.4826 |
| 43 | 11.48 | -0.6187 | 11.30 | -0.8005 |
| 44 | 13.76 | -1.5430 | 13.58 | -1.7162 |
| 45 | 5.46 | -1.2356 | 5.14 | -1.5594 |
| 46 | 17.96 | -1.6385 | 17.63 | -1.9694 |
| 47 | 11.18 | 1.5812 | 11.16 | 1.5639 |
| 48 | 11.18 | 1.5812 | 11.16 | 1.5639 |
| 49 | 1.72 | -1.4824 | 1.41 | -1.7853 |
| 50 | 12.08 | -0.6233 | 11.77 | -0.9303 |
| 51 | -0.33 | -2.0297 | -0.70 | -2.3990 |
| 52 | 3.56 | -4.3390 | 3.20 | -4.7001 |
| 53 | 2.28 | -1.1228 | 1.82 | -1.5812 |
| 54 | 19.95 | 0.0503 | 19.37 | -0.5251 |
| 55 | -3.14 | -4.9382 | -3.24 | -5.0440 |
| 56 | 28.08 | -5.3208 | 27.97 | -5.4265 |
| 57 | 11.36 | -2.3423 | 11.13 | -2.5707 |
| 58 | 5.91 | -2.1915 | 5.67 | -2.4285 |
| 59 | 3.31 | 0.2105 | 3.19 | 0.0869 |
| 60 | 26.60 | 3.4022 | 26.44 | 3.2428 |
| 61 | 8.29 | -2.4101 | 8.22 | -2.4830 |
| 62 | 11.46 | -1.6365 | 11.39 | -1.7095 |
| 63 | 4.64 | 1.1401 | 4.50 | 1.0001 |
| 64 | 18.98 | 1.6764 | 18.83 | 1.5255 |
| 65 | 5.87 | -3.9312 | 5.82 | -3.9839 |
| 66 | 4.31 | -6.0897 | 4.26 | -6.1428 |
| 67 | 6.66 | -1.3378 | 6.34 | -1.6560 |
| 68 | 19.20 | -3.1954 | 18.89 | -3.5075 |
| 69 | 9.17 | 1.6713 | 8.62 | 1.1243 |
| 70 | 16.54 | -1.7624 | 16.11 | -2.1932 |
| 71 | 11.08 | 0.6803 | 10.54 | 0.1392 |
| 72 | 18.39 | 0.9943 | 17.74 | 0.3403 |
| 73 | 13.75 | -0.7499 | 13.36 | -1.1415 |
| 74 | 15.89 | -1.9118 | 15.49 | -2.3064 |
| 75 | 39.19 | 0.7944 | 39.15 | 0.7531 |
| 76 | 39.19 | 0.7944 | 39.15 | 0.7531 |
| MD | -0.93 | -1.14 | ||
| MAD | 1.92 | 2.02 | ||
| RMSD | 2.80 | 2.90 | ||