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 | 0.92 | 0.0930 | 0.85 | 0.0162 |
| 2 | 2.27 | -0.3310 | 2.61 | 0.0133 |
| 3 | 3.11 | -0.2560 | 3.37 | 0.0006 |
| 4 | 4.54 | -0.3275 | 4.97 | 0.0983 |
| 5 | 4.88 | -0.2995 | 5.35 | 0.1676 |
| 6 | 4.24 | -0.2253 | 4.46 | -0.0085 |
| 7 | 4.37 | -0.3060 | 4.63 | -0.0531 |
| 8 | 5.99 | -0.7040 | 6.56 | -0.1341 |
| 9 | 6.17 | -0.5808 | 6.79 | 0.0424 |
| 10 | 5.58 | -0.5016 | 6.04 | -0.0365 |
| 11 | 5.59 | -0.4605 | 6.04 | -0.0094 |
| 12 | 6.62 | 0.4549 | 6.74 | 0.5667 |
| 13 | 6.18 | -0.5666 | 6.78 | 0.0279 |
| 14 | 5.90 | -0.8091 | 6.31 | -0.4018 |
| 15 | 0.27 | -0.0048 | 0.16 | -0.1133 |
| 16 | 5.91 | -0.0108 | 4.46 | -1.4595 |
| 17 | 5.94 | 0.6462 | 4.68 | -0.6129 |
| MD | -0.25 | -0.11 | ||
| MAD | 0.39 | 0.22 | ||
| RMSD | 0.45 | 0.42 | ||