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 | 0.84 | 0.0122 | 0.81 | -0.0192 |
| 2 | 2.40 | -0.1988 | 2.47 | -0.1276 |
| 3 | 3.16 | -0.2143 | 3.20 | -0.1745 |
| 4 | 4.99 | 0.1212 | 4.99 | 0.1250 |
| 5 | 5.21 | 0.0308 | 5.27 | 0.0916 |
| 6 | 4.07 | -0.3981 | 4.00 | -0.4695 |
| 7 | 4.31 | -0.3734 | 4.23 | -0.4538 |
| 8 | 6.59 | -0.0959 | 6.66 | -0.0264 |
| 9 | 6.55 | -0.1962 | 6.64 | -0.1102 |
| 10 | 5.72 | -0.3595 | 5.69 | -0.3891 |
| 11 | 5.65 | -0.4043 | 5.63 | -0.4211 |
| 12 | 6.48 | 0.3050 | 6.52 | 0.3469 |
| 13 | 6.70 | -0.0485 | 6.76 | 0.0120 |
| 14 | 6.53 | -0.1772 | 6.57 | -0.1447 |
| 15 | 0.18 | -0.0893 | 0.20 | -0.0674 |
| 16 | 5.74 | -0.1767 | 5.65 | -0.2717 |
| 17 | 5.50 | 0.2144 | 5.39 | 0.0992 |
| MD | -0.12 | -0.12 | ||
| MAD | 0.20 | 0.20 | ||
| RMSD | 0.24 | 0.25 | ||