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 | -51.10 | 13.9817 | -51.05 | 14.0317 |
| 2 | -26.41 | 0.2346 | -26.25 | 0.3917 |
| 3 | -111.40 | -7.4870 | -111.40 | -7.4860 |
| 4 | -54.96 | -2.2191 | -55.11 | -2.3745 |
| 5 | -35.98 | -3.3277 | -35.94 | -3.2915 |
| 6 | -27.33 | -0.6007 | -27.33 | -0.5974 |
| 7 | -21.74 | -1.6311 | -21.80 | -1.6875 |
| 8 | -39.21 | -2.9698 | -39.08 | -2.8399 |
| 9 | -0.79 | -4.7617 | -0.80 | -4.7707 |
| 10 | -22.67 | -3.1596 | -22.71 | -3.2008 |
| 11 | -45.25 | -5.2212 | -45.34 | -5.3134 |
| 12 | -28.88 | -2.7583 | -29.49 | -3.3698 |
| 13 | -13.00 | 2.0545 | -13.00 | 2.0479 |
| 14 | -1.62 | 1.3849 | -1.61 | 1.3854 |
| 15 | -14.77 | 1.3273 | -14.77 | 1.3257 |
| 16 | -2.28 | 0.9244 | -2.28 | 0.9157 |
| 17 | -12.50 | 0.4029 | -12.49 | 0.4100 |
| 18 | -10.36 | -0.8591 | -10.35 | -0.8550 |
| 19 | -3.89 | 2.3093 | -3.90 | 2.3012 |
| 20 | -17.67 | -1.1731 | -17.56 | -1.0561 |
| 21 | -31.22 | 0.3826 | -31.22 | 0.3825 |
| 22 | 5.45 | -0.1508 | 5.46 | -0.1423 |
| 23 | -23.29 | -3.1917 | -23.26 | -3.1559 |
| 24 | -3.17 | -0.7736 | -3.17 | -0.7735 |
| 25 | -14.34 | -0.5364 | -14.33 | -0.5254 |
| 26 | 1.56 | 2.1585 | 1.56 | 2.1589 |
| 27 | -12.54 | 1.8577 | -12.55 | 1.8515 |
| 28 | -7.37 | 3.4337 | -7.48 | 3.3176 |
| 29 | -7.31 | -0.3140 | -7.20 | -0.2011 |
| 30 | -2.14 | 1.1620 | -2.14 | 1.1649 |
| MD | -0.32 | -0.33 | ||
| MAD | 2.42 | 2.44 | ||
| RMSD | 3.63 | 3.66 | ||