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 | 37.44 | 2.1050 | 37.44 | 2.1024 |
| 2 | 29.94 | -0.9784 | 29.96 | -0.9633 |
| 3 | 28.26 | -0.0380 | 28.28 | -0.0216 |
| 4 | 37.70 | -1.8608 | 37.73 | -1.8331 |
| 5 | 24.86 | -3.3216 | 24.87 | -3.3137 |
| 6 | 33.65 | -1.9925 | 33.69 | -1.9502 |
| 7 | 21.30 | -0.8416 | 21.16 | -0.9844 |
| 8 | 19.15 | 0.8942 | 18.99 | 0.7345 |
| 9 | 14.00 | 4.2033 | 13.63 | 3.8258 |
| 10 | 28.81 | 5.2590 | 28.79 | 5.2431 |
| 11 | 30.08 | 3.7822 | 30.06 | 3.7579 |
| 12 | 22.06 | 3.9627 | 22.03 | 3.9254 |
| 13 | 16.60 | 4.4047 | 16.55 | 4.3484 |
| 14 | 12.90 | 1.7985 | 12.85 | 1.7504 |
| 15 | 8.18 | 2.8812 | 8.12 | 2.8183 |
| 16 | 6.99 | 2.9926 | 6.91 | 2.9092 |
| 17 | 13.83 | 2.3290 | 13.76 | 2.2559 |
| 18 | 7.14 | 3.1352 | 7.06 | 3.0582 |
| 19 | 1.55 | 2.9495 | 1.44 | 2.8365 |
| 20 | 19.49 | 4.5106 | 19.34 | 4.3533 |
| 21 | 17.55 | 4.0158 | 17.38 | 3.8485 |
| 22 | 25.67 | 5.8616 | 25.55 | 5.7391 |
| 23 | 31.46 | 6.1100 | 31.34 | 5.9844 |
| 24 | 24.82 | 6.7160 | 24.67 | 6.5684 |
| 25 | 23.87 | 5.6767 | 23.74 | 5.5465 |
| 26 | 35.71 | 7.6403 | 35.60 | 7.5226 |
| MD | 2.78 | 2.69 | ||
| MAD | 3.47 | 3.39 | ||
| RMSD | 3.96 | 3.88 | ||