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 | -30.10 | 1.7359 | -30.14 | 1.7004 |
| 2 | -1.58 | -1.5241 | -1.57 | -1.5076 |
| 3 | 40.14 | 2.8683 | 40.15 | 2.8766 |
| 4 | -16.36 | 2.5797 | -16.51 | 2.4348 |
| 5 | -48.05 | 0.2248 | -48.25 | 0.0215 |
| 6 | -40.92 | 4.1402 | -41.50 | 3.5572 |
| 7 | -24.21 | 0.1888 | -24.30 | 0.1027 |
| 8 | 40.97 | 0.5672 | 40.92 | 0.5224 |
| 9 | -15.59 | -0.9874 | -16.14 | -1.5368 |
| 10 | 17.49 | -1.3148 | 17.44 | -1.3632 |
| 11 | -30.47 | 0.3273 | -31.17 | -0.3707 |
| 12 | 16.86 | -0.7360 | 16.76 | -0.8400 |
| MD | 0.67 | 0.47 | ||
| MAD | 1.43 | 1.40 | ||
| RMSD | 1.85 | 1.76 | ||