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 | 64.91 | 7.4735 | 64.91 | 7.4735 |
| 2 | 40.22 | 4.8799 | 40.29 | 4.9463 |
| 3 | 43.87 | 6.6186 | 43.89 | 6.6388 |
| 4 | 39.45 | 4.1663 | 39.68 | 4.4021 |
| 5 | 27.93 | 5.3582 | 28.04 | 5.4697 |
| 6 | 2.60 | 3.6110 | 2.61 | 3.6198 |
| 7 | 0.92 | -0.1645 | 1.07 | -0.0072 |
| 8 | 11.23 | 1.7340 | 11.21 | 1.7124 |
| 9 | 11.44 | 0.9406 | 11.50 | 0.9959 |
| 10 | 82.92 | 13.3561 | 82.93 | 13.3699 |
| 11 | 112.48 | 18.1242 | 112.50 | 18.1375 |
| MD | 6.01 | 6.07 | ||
| MAD | 6.04 | 6.07 | ||
| RMSD | 7.94 | 7.97 | ||