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.
| M06L | M06L-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 28.31 | -12.2802 | 29.04 | -11.5533 |
| 2 | 3.85 | -7.8279 | 3.85 | -7.8283 |
| 3 | 27.04 | -7.9002 | 26.95 | -7.9890 |
| 4 | 21.49 | -4.4043 | 21.33 | -4.5554 |
| 5 | 12.55 | -6.2388 | 12.87 | -5.9186 |
| 6 | 38.38 | 20.0792 | 37.83 | 19.5285 |
| 7 | 18.71 | -3.6026 | 18.81 | -3.5042 |
| 8 | 2.34 | -5.5725 | 2.30 | -5.6105 |
| 9 | 33.98 | -4.1481 | 33.98 | -4.1517 |
| 10 | -0.34 | -1.3016 | -0.27 | -1.2318 |
| 11 | 31.47 | -3.6054 | 31.45 | -3.6286 |
| 12 | 3.13 | -2.0671 | 3.21 | -1.9852 |
| 13 | -15.42 | -19.2945 | -15.43 | -19.2986 |
| 14 | 23.46 | 0.8726 | 23.35 | 0.7556 |
| 15 | 5.60 | -5.4718 | 5.71 | -5.3646 |
| 16 | 14.60 | -11.4789 | 14.60 | -11.4817 |
| 17 | 15.24 | -1.7775 | 15.29 | -1.7331 |
| 18 | 3.59 | -0.9314 | 3.52 | -1.0007 |
| 19 | -1.98 | -15.3576 | -2.02 | -15.4041 |
| 20 | -11.32 | -11.7958 | -10.65 | -11.1268 |
| 21 | 13.13 | -14.4827 | 13.12 | -14.4938 |
| 22 | 14.25 | -1.7994 | 14.40 | -1.6496 |
| MD | -5.47 | -5.42 | ||
| MAD | 7.38 | 7.26 | ||
| RMSD | 9.40 | 9.26 | ||