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.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.36 | -0.9417 | 1.42 | 0.1190 |
| 2 | 0.48 | -1.4945 | 2.13 | 0.1555 |
| 3 | 0.77 | -2.0225 | 3.18 | 0.3937 |
| 4 | 0.83 | -2.8513 | 4.04 | 0.3633 |
| 5 | 1.23 | -3.3843 | 5.24 | 0.6254 |
| 6 | 1.21 | -4.3919 | 6.16 | 0.5553 |
| MD | -2.51 | 0.37 | ||
| MAD | 2.51 | 0.37 | ||
| RMSD | 2.77 | 0.41 | ||