All results were obtained with the aug-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 | 30.23 | 1.0288 | 30.23 | 1.0288 |
| 2 | 28.60 | -5.1009 | 28.60 | -5.1009 |
| 3 | 70.42 | -7.9798 | 70.42 | -7.9798 |
| 4 | 32.07 | -0.0272 | 32.07 | -0.0272 |
| 5 | 14.04 | -3.2556 | 14.04 | -3.2556 |
| 6 | 45.88 | -2.1220 | 45.88 | -2.1220 |
| 7 | 82.59 | -0.9149 | 82.59 | -0.9149 |
| 8 | 27.58 | -0.3170 | 27.58 | -0.3170 |
| 9 | 9.89 | -3.5127 | 9.89 | -3.5127 |
| 10 | -3.74 | -4.9432 | -3.74 | -4.9433 |
| 11 | 4.25 | -4.0506 | 4.25 | -4.0506 |
| 12 | 9.98 | -6.8153 | 9.98 | -6.8153 |
| 13 | 33.93 | -7.7694 | 33.93 | -7.7694 |
| 14 | 26.92 | -2.3818 | 26.92 | -2.3818 |
| 15 | 22.13 | -2.9665 | 22.13 | -2.9665 |
| 16 | 26.61 | -4.7893 | 26.61 | -4.7896 |
| 17 | 20.07 | -3.4290 | 20.07 | -3.4290 |
| 18 | 24.86 | -3.9376 | 24.86 | -3.9376 |
| 19 | 50.68 | -3.5154 | 50.68 | -3.5154 |
| 20 | -0.78 | -10.2813 | -0.78 | -10.2813 |
| 21 | -1.16 | -0.9636 | -1.16 | -0.9636 |
| 22 | 81.25 | -8.2475 | 81.25 | -8.2475 |
| 23 | 24.00 | -0.9041 | 24.00 | -0.9041 |
| 24 | 31.93 | -6.0695 | 31.93 | -6.0695 |
| 25 | 58.89 | 4.1861 | 58.89 | 4.1863 |
| MD | -3.56 | -3.56 | ||
| MAD | 3.98 | 3.98 | ||
| RMSD | 4.79 | 4.79 | ||