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 | -0.61 | 0.3901 | -0.40 | 0.5969 |
| 2 | -5.35 | 7.9514 | -2.27 | 11.0252 |
| 3 | -8.41 | 5.8940 | -8.42 | 5.8816 |
| 4 | -10.74 | 8.4578 | -18.82 | 0.3834 |
| 5 | -32.60 | -13.0977 | -32.80 | -13.3030 |
| 6 | -2.60 | 24.2995 | -3.16 | 23.7354 |
| 7 | -36.43 | 1.6718 | -37.58 | 0.5215 |
| 8 | -106.64 | -18.2376 | -106.69 | -18.2851 |
| 9 | -95.70 | 5.3047 | -99.67 | 1.3332 |
| MD | 2.51 | 1.32 | ||
| MAD | 9.48 | 8.34 | ||
| RMSD | 12.00 | 11.71 | ||