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.
| M06 | M06-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 170.02 | 2.2174 | 170.02 | 2.2209 |
| 2 | 199.56 | 6.1555 | 199.61 | 6.2066 |
| 3 | 216.85 | 7.1514 | 216.91 | 7.2080 |
| 4 | 227.81 | 8.1093 | 227.87 | 8.1695 |
| 5 | 211.98 | 0.0771 | 211.98 | 0.0776 |
| 6 | 173.63 | 2.0298 | 173.63 | 2.0301 |
| 7 | 160.13 | 2.7304 | 160.13 | 2.7321 |
| 8 | 157.69 | 0.8879 | 157.71 | 0.9056 |
| 9 | 192.75 | 0.0540 | 192.76 | 0.0624 |
| 10 | 175.32 | 1.1224 | 175.32 | 1.1239 |
| 11 | 138.83 | 1.0341 | 138.83 | 1.0346 |
| 12 | 110.50 | 4.2025 | 110.50 | 4.2025 |
| MD | 2.98 | 3.00 | ||
| MAD | 2.98 | 3.00 | ||
| RMSD | 4.00 | 4.03 | ||