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 | 1.53 | 0.0075 | 1.91 | 0.3848 |
| 2 | 2.45 | 0.8428 | 2.36 | 0.7478 |
| 3 | 2.52 | 0.5740 | 2.69 | 0.7375 |
| 4 | 2.36 | 0.5621 | 2.60 | 0.8088 |
| 5 | 2.14 | 0.0458 | 2.31 | 0.2167 |
| 6 | 2.55 | 0.6157 | 2.43 | 0.4937 |
| 7 | 2.13 | -0.0519 | 2.38 | 0.1992 |
| 8 | 2.27 | -0.0851 | 2.46 | 0.1016 |
| 9 | 3.48 | 0.9143 | 3.52 | 0.9599 |
| 10 | 3.44 | 0.7636 | 3.38 | 0.7056 |
| MD | 0.42 | 0.54 | ||
| MAD | 0.45 | 0.54 | ||
| RMSD | 0.56 | 0.61 | ||