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.
| M062x | M062x-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.54 | -0.0547 | 0.55 | -0.0522 |
| 2 | 0.56 | -0.0541 | 0.55 | -0.0597 |
| 3 | 0.57 | -0.3868 | 0.57 | -0.3947 |
| 4 | 2.57 | -0.2406 | 2.56 | -0.2492 |
| 5 | 0.53 | -0.0637 | 0.51 | -0.0811 |
| 6 | 0.56 | -0.0402 | 0.55 | -0.0548 |
| 7 | 0.67 | -0.2651 | 0.64 | -0.2970 |
| 8 | 1.04 | -0.1404 | 1.01 | -0.1702 |
| 9 | 1.19 | -0.1080 | 1.17 | -0.1281 |
| 10 | 0.79 | -0.4624 | 0.76 | -0.4947 |
| 11 | 2.38 | -0.2552 | 2.34 | -0.2886 |
| 12 | 2.50 | -0.2367 | 2.47 | -0.2670 |
| 13 | 2.98 | -0.2996 | 2.95 | -0.3348 |
| 14 | 2.66 | -0.4235 | 2.62 | -0.4668 |
| 15 | 4.52 | -0.4064 | 4.48 | -0.4495 |
| MD | -0.23 | -0.25 | ||
| MAD | 0.23 | 0.25 | ||
| RMSD | 0.27 | 0.29 | ||