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 | 36.37 | 1.0342 | 36.34 | 1.0013 |
| 2 | 30.81 | -0.1125 | 30.67 | -0.2536 |
| 3 | 29.17 | 0.8694 | 29.16 | 0.8577 |
| 4 | 38.26 | -1.3006 | 38.24 | -1.3229 |
| 5 | 25.63 | -2.5481 | 25.64 | -2.5422 |
| 6 | 34.52 | -1.1215 | 34.45 | -1.1919 |
| 7 | 23.06 | 0.9214 | 22.39 | 0.2530 |
| 8 | 19.85 | 1.5899 | 19.16 | 0.8975 |
| 9 | 15.34 | 5.5407 | 14.10 | 4.2987 |
| 10 | 31.12 | 7.5669 | 31.10 | 7.5459 |
| 11 | 32.12 | 5.8202 | 31.93 | 5.6289 |
| 12 | 23.92 | 5.8236 | 23.67 | 5.5742 |
| 13 | 18.23 | 6.0273 | 17.90 | 5.7049 |
| 14 | 16.42 | 5.3152 | 16.14 | 5.0366 |
| 15 | 9.66 | 4.3600 | 9.31 | 4.0093 |
| 16 | 8.21 | 4.2062 | 7.78 | 3.7840 |
| 17 | 14.19 | 2.6854 | 13.80 | 2.2986 |
| 18 | 7.55 | 3.5458 | 7.11 | 3.1082 |
| 19 | 2.08 | 3.4770 | 1.52 | 2.9185 |
| 20 | 19.97 | 4.9866 | 19.28 | 4.3012 |
| 21 | 18.05 | 4.5222 | 17.42 | 3.8917 |
| 22 | 24.72 | 4.9115 | 24.14 | 4.3356 |
| 23 | 30.00 | 4.6414 | 29.41 | 4.0584 |
| 24 | 24.06 | 5.9559 | 23.46 | 5.3604 |
| 25 | 23.74 | 5.5493 | 23.14 | 4.9498 |
| 26 | 34.20 | 6.1234 | 33.62 | 5.5451 |
| MD | 3.48 | 3.08 | ||
| MAD | 3.87 | 3.49 | ||
| RMSD | 4.38 | 4.00 | ||