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 | -0.55 | -2.1740 | -0.56 | -2.1799 |
| 2 | 18.42 | -3.4569 | 18.44 | -3.4418 |
| 3 | 2.97 | -4.2304 | 2.99 | -4.2079 |
| 4 | 0.73 | -0.2605 | 0.73 | -0.2647 |
| 5 | 0.65 | -0.2825 | 0.65 | -0.2832 |
| 6 | 3.78 | 1.1627 | 3.79 | 1.1677 |
| 7 | 10.02 | -1.1314 | 10.05 | -1.1016 |
| 8 | 16.50 | -6.4010 | 16.47 | -6.4295 |
| 9 | 9.45 | 2.5086 | 9.45 | 2.5088 |
| 10 | 2.48 | -1.1024 | 2.49 | -1.0941 |
| 11 | 0.23 | -1.6770 | 0.46 | -1.4541 |
| 12 | 54.18 | 7.2300 | 54.25 | 7.2957 |
| 13 | 39.94 | 3.9014 | 39.90 | 3.8610 |
| 14 | 24.92 | 0.7172 | 24.92 | 0.7182 |
| 15 | 7.09 | -0.1728 | 7.08 | -0.1834 |
| 16 | 6.42 | -4.3897 | 6.44 | -4.3709 |
| 17 | 25.88 | -1.1002 | 25.86 | -1.1234 |
| 18 | 10.23 | -0.9323 | 10.22 | -0.9365 |
| 19 | 3.94 | -0.6551 | 3.95 | -0.6505 |
| 20 | 18.12 | -2.1104 | 18.12 | -2.1118 |
| 21 | 1.21 | 0.2665 | 1.20 | 0.2645 |
| 22 | 2.15 | -1.0788 | 2.15 | -1.0803 |
| 23 | 4.49 | -0.7660 | 4.50 | -0.7613 |
| 24 | 9.99 | -2.5285 | 9.98 | -2.5400 |
| 25 | 23.93 | -2.5556 | 23.94 | -2.5500 |
| 26 | 15.69 | -2.4732 | 15.68 | -2.4759 |
| 27 | 59.92 | -4.2451 | 59.89 | -4.2848 |
| 28 | 32.95 | 1.7276 | 32.97 | 1.7519 |
| 29 | 9.69 | -2.2075 | 9.65 | -2.2541 |
| 30 | 8.92 | -0.5770 | 8.92 | -0.5834 |
| 31 | 13.15 | -0.8954 | 13.11 | -0.9429 |
| 32 | 3.17 | -3.9259 | 3.14 | -3.9587 |
| 33 | 7.92 | 2.3023 | 7.85 | 2.2294 |
| 34 | 9.54 | 2.2770 | 9.53 | 2.2750 |
| MD | -0.86 | -0.86 | ||
| MAD | 2.16 | 2.16 | ||
| RMSD | 2.75 | 2.75 | ||