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 | -1.70 | -0.6983 | -1.70 | -0.7050 |
| 2 | -31.02 | -17.7193 | -31.82 | -18.5161 |
| 3 | -12.10 | 2.2044 | -12.09 | 2.2082 |
| 4 | -16.08 | 3.1238 | -17.90 | 1.3016 |
| 5 | -20.88 | -1.3772 | -20.72 | -1.2223 |
| 6 | -11.65 | 15.2451 | -11.65 | 15.2522 |
| 7 | -38.95 | -0.8517 | -39.06 | -0.9563 |
| 8 | -93.96 | -5.5551 | -93.96 | -5.5553 |
| 9 | -92.39 | 8.6074 | -92.63 | 8.3692 |
| MD | 0.33 | 0.02 | ||
| MAD | 6.15 | 6.01 | ||
| RMSD | 8.62 | 8.73 | ||