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 | -18.39 | -3.1900 | -18.24 | -3.0367 |
| 2 | -4.17 | -6.0720 | -4.01 | -5.9052 |
| 3 | 5.06 | -1.7384 | 5.18 | -1.6179 |
| 4 | -3.62 | -10.6203 | -3.28 | -10.2754 |
| 5 | -1.49 | -1.5904 | -1.27 | -1.3672 |
| 6 | -0.12 | -1.5202 | 0.07 | -1.3315 |
| 7 | -5.25 | -2.0495 | -5.07 | -1.8696 |
| 8 | -2.90 | -1.6020 | -2.77 | -1.4666 |
| 9 | -3.67 | -1.8653 | -3.52 | -1.7226 |
| 10 | -21.17 | -3.6677 | -21.06 | -3.5615 |
| 11 | -11.56 | -1.5570 | -11.46 | -1.4580 |
| 12 | -10.92 | -2.3197 | -10.86 | -2.2641 |
| 13 | -8.08 | -1.7809 | -7.96 | -1.6583 |
| 14 | -8.28 | -1.9764 | -8.15 | -1.8499 |
| 15 | -8.37 | -1.7698 | -8.22 | -1.6235 |
| 16 | -8.18 | -1.7758 | -8.04 | -1.6414 |
| 17 | -4.78 | -1.7821 | -4.59 | -1.5923 |
| 18 | -4.43 | -0.5334 | -4.39 | -0.4862 |
| 19 | -13.44 | -1.4449 | -13.36 | -1.3577 |
| 20 | 3.86 | -0.8379 | 3.97 | -0.7265 |
| 21 | -14.14 | -1.5414 | -13.99 | -1.3917 |
| 22 | -12.67 | -1.5746 | -12.57 | -1.4723 |
| 23 | -10.88 | -2.2759 | -10.75 | -2.1468 |
| 24 | -14.27 | -1.4729 | -14.04 | -1.2427 |
| 25 | -5.26 | -1.9646 | -5.12 | -1.8222 |
| 26 | -4.97 | -1.0686 | -4.79 | -0.8878 |
| 27 | -4.39 | -1.6920 | -4.27 | -1.5679 |
| 28 | -7.33 | -1.4318 | -7.18 | -1.2778 |
| 29 | -8.03 | -1.8269 | -7.82 | -1.6236 |
| 30 | -5.68 | -1.4777 | -5.62 | -1.4161 |
| 31 | -1.04 | -1.7378 | -1.00 | -1.6956 |
| 32 | -12.63 | -1.8326 | -12.53 | -1.7326 |
| 33 | -10.73 | -2.3349 | -10.64 | -2.2368 |
| 34 | 1.21 | -1.4912 | 1.29 | -1.4102 |
| 35 | -11.32 | -1.9221 | -11.26 | -1.8600 |
| 36 | -1.93 | -1.9310 | -1.74 | -1.7439 |
| 37 | -5.46 | -2.5581 | -5.29 | -2.3875 |
| 38 | -26.97 | -4.4662 | -26.82 | -4.3198 |
| 39 | -28.02 | -3.9154 | -27.81 | -3.7061 |
| 40 | -29.52 | -4.1162 | -29.29 | -3.8939 |
| 41 | -16.45 | -3.3468 | -16.38 | -3.2841 |
| 42 | -12.00 | -5.6040 | -11.59 | -5.1875 |
| 43 | -3.85 | -1.5530 | -3.57 | -1.2742 |
| MD | -2.39 | -2.24 | ||
| MAD | 2.39 | 2.24 | ||
| RMSD | 2.94 | 2.80 | ||