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 | 171.59 | 3.7890 | 171.59 | 3.7895 |
| 2 | 201.54 | 8.1406 | 201.56 | 8.1571 |
| 3 | 219.76 | 10.0645 | 219.79 | 10.0852 |
| 4 | 231.45 | 11.7476 | 231.47 | 11.7698 |
| 5 | 214.90 | 2.9960 | 214.90 | 2.9960 |
| 6 | 175.15 | 3.5519 | 175.15 | 3.5519 |
| 7 | 162.70 | 5.2987 | 162.70 | 5.2991 |
| 8 | 156.58 | -0.2193 | 156.58 | -0.2177 |
| 9 | 194.75 | 2.0524 | 194.75 | 2.0531 |
| 10 | 177.95 | 3.7525 | 177.95 | 3.7527 |
| 11 | 141.29 | 3.4905 | 141.29 | 3.4906 |
| 12 | 106.83 | 0.5294 | 106.83 | 0.5294 |
| MD | 4.60 | 4.60 | ||
| MAD | 4.64 | 4.64 | ||
| RMSD | 5.78 | 5.79 | ||