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 | 0.75 | -0.0823 | 0.68 | -0.1513 |
| 2 | 1.47 | -1.1322 | 1.74 | -0.8575 |
| 3 | 2.16 | -1.2075 | 2.36 | -1.0080 |
| 4 | 3.04 | -1.8315 | 3.27 | -1.6001 |
| 5 | 3.41 | -1.7690 | 3.71 | -1.4726 |
| 6 | 3.38 | -1.0853 | 3.44 | -1.0292 |
| 7 | 3.42 | -1.2570 | 3.50 | -1.1844 |
| 8 | 4.23 | -2.4569 | 4.62 | -2.0701 |
| 9 | 4.21 | -2.5406 | 4.64 | -2.1096 |
| 10 | 4.27 | -1.8071 | 4.52 | -1.5633 |
| 11 | 4.35 | -1.6955 | 4.60 | -1.4528 |
| 12 | 4.52 | -1.6469 | 4.63 | -1.5415 |
| 13 | 4.70 | -2.0508 | 5.08 | -1.6717 |
| 14 | 4.55 | -2.1611 | 4.82 | -1.8867 |
| 15 | 0.30 | 0.0266 | 0.26 | -0.0135 |
| 16 | 9.02 | 3.0998 | 8.10 | 2.1755 |
| 17 | 7.27 | 1.9813 | 6.41 | 1.1220 |
| MD | -1.04 | -0.96 | ||
| MAD | 1.64 | 1.35 | ||
| RMSD | 1.81 | 1.47 | ||