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.
| M052X | M052X-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 38.72 | 2.9174 | 38.77 | 2.9685 |
| 2 | 54.42 | 1.8151 | 54.50 | 1.9002 |
| 3 | 32.34 | 0.9427 | 32.54 | 1.1439 |
| 4 | 28.62 | 0.2192 | 28.89 | 0.4885 |
| 5 | 37.74 | -0.0620 | 38.25 | 0.4491 |
| 6 | 30.79 | 0.7858 | 31.47 | 1.4741 |
| 7 | 23.17 | 1.7673 | 24.09 | 2.6863 |
| MD | 1.20 | 1.59 | ||
| MAD | 1.22 | 1.59 | ||
| RMSD | 1.53 | 1.83 | ||