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 | -41.65 | 2.1488 | -41.77 | 2.0300 |
| 2 | -58.71 | 0.5907 | -58.79 | 0.5110 |
| 3 | -23.65 | 6.3469 | -23.78 | 6.2208 |
| 4 | -28.07 | 5.0318 | -28.14 | 4.9569 |
| 5 | -30.82 | 5.6787 | -31.00 | 5.4960 |
| 6 | -42.99 | 5.2145 | -43.09 | 5.1057 |
| 7 | -2.48 | 11.9229 | -2.75 | 11.6526 |
| 8 | -4.09 | 12.1095 | -4.35 | 11.8485 |
| 9 | -5.36 | 11.8411 | -5.67 | 11.5330 |
| 10 | -7.22 | 11.9842 | -7.51 | 11.6916 |
| 11 | -21.54 | 10.0556 | -21.88 | 9.7247 |
| 12 | -22.17 | 9.9282 | -22.50 | 9.6020 |
| 13 | -24.16 | 9.9350 | -24.53 | 9.5668 |
| 14 | -24.68 | 9.7161 | -25.04 | 9.3590 |
| MD | 8.04 | 7.81 | ||
| MAD | 8.04 | 7.81 | ||
| RMSD | 8.85 | 8.60 | ||