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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -53.84 | 11.2368 | -53.84 | 11.2386 |
| 2 | -24.91 | 1.7343 | -24.90 | 1.7402 |
| 3 | -106.88 | -2.9701 | -106.88 | -2.9700 |
| 4 | -53.63 | -0.8892 | -53.64 | -0.8950 |
| 5 | -36.63 | -3.9759 | -36.63 | -3.9753 |
| 6 | -27.72 | -0.9892 | -27.73 | -1.0004 |
| 7 | -21.52 | -1.4096 | -21.53 | -1.4215 |
| 8 | -38.77 | -2.5328 | -38.76 | -2.5243 |
| 9 | 0.30 | -3.6740 | 0.30 | -3.6744 |
| 10 | -21.30 | -1.7938 | -21.31 | -1.7953 |
| 11 | -42.32 | -2.2870 | -42.34 | -2.3064 |
| 12 | -27.80 | -1.6777 | -27.97 | -1.8506 |
| 13 | -13.01 | 2.0352 | -13.02 | 2.0349 |
| 14 | -1.63 | 1.3712 | -1.63 | 1.3713 |
| 15 | -16.13 | -0.0269 | -16.13 | -0.0270 |
| 16 | -4.10 | -0.9043 | -4.10 | -0.9047 |
| 17 | -12.02 | 0.8774 | -12.02 | 0.8777 |
| 18 | -10.28 | -0.7780 | -10.28 | -0.7778 |
| 19 | -5.73 | 0.4670 | -5.73 | 0.4666 |
| 20 | -16.88 | -0.3806 | -16.87 | -0.3659 |
| 21 | -32.66 | -1.0560 | -32.66 | -1.0560 |
| 22 | 5.81 | 0.2103 | 5.81 | 0.2107 |
| 23 | -20.21 | -0.1116 | -20.21 | -0.1099 |
| 24 | -1.71 | 0.6940 | -1.71 | 0.6940 |
| 25 | -13.07 | 0.7336 | -13.07 | 0.7341 |
| 26 | 0.08 | 0.6772 | 0.08 | 0.6772 |
| 27 | -13.21 | 1.1854 | -13.21 | 1.1851 |
| 28 | -8.36 | 2.4434 | -8.37 | 2.4287 |
| 29 | -6.60 | 0.3974 | -6.59 | 0.4120 |
| 30 | -1.74 | 1.5554 | -1.74 | 1.5555 |
| MD | 0.01 | 0.00 | ||
| MAD | 1.70 | 1.71 | ||
| RMSD | 2.65 | 2.65 | ||