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.
| PWB6K | PWB6K-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.91 | 0.0757 | 0.86 | 0.0304 |
| 2 | 1.97 | -0.6251 | 2.14 | -0.4589 |
| 3 | 2.80 | -0.5743 | 2.91 | -0.4585 |
| 4 | 4.25 | -0.6208 | 4.45 | -0.4211 |
| 5 | 4.62 | -0.5576 | 4.85 | -0.3284 |
| 6 | 3.83 | -0.6381 | 3.92 | -0.5510 |
| 7 | 4.01 | -0.6701 | 4.11 | -0.5688 |
| 8 | 5.77 | -0.9194 | 6.04 | -0.6520 |
| 9 | 5.84 | -0.9143 | 6.13 | -0.6201 |
| 10 | 5.28 | -0.8025 | 5.48 | -0.5979 |
| 11 | 5.24 | -0.8133 | 5.44 | -0.6120 |
| 12 | 6.18 | 0.0099 | 6.22 | 0.0520 |
| 13 | 6.00 | -0.7543 | 6.28 | -0.4713 |
| 14 | 5.68 | -1.0307 | 5.86 | -0.8516 |
| 15 | 0.20 | -0.0669 | 0.15 | -0.1156 |
| 16 | 6.37 | 0.4525 | 5.68 | -0.2422 |
| 17 | 6.51 | 1.2216 | 5.91 | 0.6160 |
| MD | -0.43 | -0.37 | ||
| MAD | 0.63 | 0.45 | ||
| RMSD | 0.71 | 0.50 | ||