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 | 3.13 | -0.0362 | 3.26 | 0.0873 |
| 2 | 5.30 | 0.2777 | 5.38 | 0.3577 |
| 3 | 19.87 | 1.0685 | 20.04 | 1.2396 |
| 4 | 16.08 | -0.0380 | 16.37 | 0.2480 |
| 5 | 20.02 | -0.6687 | 20.67 | -0.0242 |
| 6 | 15.56 | -1.4372 | 16.34 | -0.6597 |
| 7 | 15.05 | -1.6938 | 15.89 | -0.8478 |
| 8 | 0.53 | -0.0048 | 0.71 | 0.1785 |
| 9 | 1.39 | -0.1065 | 1.60 | 0.1044 |
| 10 | 1.15 | -0.2996 | 1.65 | 0.1983 |
| 11 | 1.41 | -1.2092 | 2.64 | 0.0174 |
| 12 | 2.87 | -1.3314 | 3.88 | -0.3249 |
| 13 | 8.41 | -1.3292 | 9.94 | 0.1971 |
| 14 | 2.45 | -2.1383 | 4.08 | -0.5141 |
| 15 | 9.50 | -2.1596 | 11.56 | -0.0959 |
| 16 | 1.48 | -0.0300 | 1.67 | 0.1554 |
| 17 | 3.70 | 0.4112 | 4.07 | 0.7753 |
| 18 | 2.25 | -0.0711 | 2.71 | 0.3947 |
| 19 | 4.92 | 0.3696 | 5.29 | 0.7381 |
| 20 | 1.94 | -0.7701 | 2.81 | 0.0958 |
| 21 | 4.72 | -0.8998 | 5.82 | 0.2037 |
| 22 | 6.01 | -1.0771 | 6.90 | -0.1901 |
| MD | -0.60 | 0.11 | ||
| MAD | 0.79 | 0.35 | ||
| RMSD | 1.04 | 0.47 | ||