All results were obtained with the aug-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 | 30.26 | 1.0551 | 30.26 | 1.0551 |
| 2 | 31.85 | -1.8497 | 31.85 | -1.8497 |
| 3 | 75.72 | -2.6847 | 75.72 | -2.6847 |
| 4 | 28.79 | -3.3104 | 28.79 | -3.3104 |
| 5 | 17.40 | 0.1010 | 17.40 | 0.1010 |
| 6 | 46.96 | -1.0422 | 46.96 | -1.0422 |
| 7 | 82.60 | -0.9031 | 82.60 | -0.9031 |
| 8 | 26.96 | -0.9397 | 26.96 | -0.9397 |
| 9 | 11.35 | -2.0486 | 11.35 | -2.0490 |
| 10 | -1.45 | -2.6497 | -1.45 | -2.6501 |
| 11 | 6.31 | -1.9856 | 6.31 | -1.9856 |
| 12 | 13.70 | -3.1007 | 13.70 | -3.1007 |
| 13 | 38.01 | -3.6928 | 38.01 | -3.6928 |
| 14 | 25.02 | -4.2767 | 25.02 | -4.2767 |
| 15 | 20.38 | -4.7168 | 20.38 | -4.7165 |
| 16 | 28.70 | -2.6987 | 28.70 | -2.7031 |
| 17 | 21.64 | -1.8554 | 21.64 | -1.8554 |
| 18 | 26.32 | -2.4751 | 26.32 | -2.4751 |
| 19 | 51.44 | -2.7647 | 51.44 | -2.7647 |
| 20 | 5.56 | -3.9433 | 5.56 | -3.9433 |
| 21 | 1.91 | 2.1078 | 1.91 | 2.1078 |
| 22 | 86.72 | -2.7830 | 86.72 | -2.7830 |
| 23 | 23.64 | -1.2571 | 23.64 | -1.2571 |
| 24 | 35.75 | -2.2533 | 35.75 | -2.2533 |
| 25 | 57.02 | 2.3201 | 57.02 | 2.3216 |
| MD | -1.91 | -1.91 | ||
| MAD | 2.35 | 2.35 | ||
| RMSD | 2.60 | 2.60 | ||