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 | 2.79 | -0.3789 | 2.98 | -0.1883 |
| 2 | 4.82 | -0.1975 | 4.95 | -0.0689 |
| 3 | 18.71 | -0.0887 | 19.01 | 0.2064 |
| 4 | 15.62 | -0.5019 | 16.06 | -0.0640 |
| 5 | 19.02 | -1.6686 | 19.87 | -0.8220 |
| 6 | 15.55 | -1.4451 | 16.60 | -0.3961 |
| 7 | 14.99 | -1.7527 | 16.12 | -0.6217 |
| 8 | 0.22 | -0.3116 | 0.52 | -0.0086 |
| 9 | 1.22 | -0.2781 | 1.54 | 0.0398 |
| 10 | 0.82 | -0.6280 | 1.47 | 0.0169 |
| 11 | 1.59 | -1.0340 | 3.35 | 0.7271 |
| 12 | 2.56 | -1.6382 | 4.08 | -0.1158 |
| 13 | 7.67 | -2.0703 | 9.97 | 0.2308 |
| 14 | 2.61 | -1.9795 | 4.95 | 0.3594 |
| 15 | 9.07 | -2.5918 | 12.12 | 0.4562 |
| 16 | 1.10 | -0.4057 | 1.37 | -0.1375 |
| 17 | 2.89 | -0.3978 | 3.46 | 0.1684 |
| 18 | 1.69 | -0.6331 | 2.34 | 0.0226 |
| 19 | 3.60 | -0.9499 | 4.11 | -0.4431 |
| 20 | 1.45 | -1.2596 | 2.58 | -0.1291 |
| 21 | 3.70 | -1.9219 | 5.18 | -0.4381 |
| 22 | 5.80 | -1.2902 | 6.96 | -0.1283 |
| MD | -1.06 | -0.06 | ||
| MAD | 1.06 | 0.26 | ||
| RMSD | 1.28 | 0.35 | ||