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 | 5.71 | -4.1022 | 7.05 | -2.7571 |
| 2 | 6.21 | -3.4547 | 7.28 | -2.3776 |
| 3 | 6.74 | -4.6281 | 8.17 | -3.2014 |
| 4 | 5.52 | -3.5207 | 6.65 | -2.3876 |
| 5 | 5.97 | -2.7390 | 6.81 | -1.9001 |
| 6 | 7.44 | -3.4722 | 8.52 | -2.3949 |
| 7 | 8.08 | -4.9698 | 9.72 | -3.3313 |
| 8 | 7.68 | -4.2137 | 9.01 | -2.8804 |
| 9 | 8.07 | -5.4608 | 9.80 | -3.7327 |
| 10 | 6.39 | -5.0395 | 8.09 | -3.3362 |
| 11 | 6.79 | -6.1781 | 8.79 | -4.1800 |
| 12 | 7.30 | -5.4750 | 9.26 | -3.5130 |
| 13 | 6.89 | -4.3371 | 8.29 | -2.9353 |
| 14 | 5.66 | -4.4967 | 7.15 | -3.0127 |
| 15 | 7.05 | -7.9998 | 9.89 | -5.1631 |
| 16 | 0.68 | -1.6971 | 0.78 | -1.6024 |
| 17 | 7.89 | -2.7832 | 8.47 | -2.2024 |
| 18 | 3.49 | -2.8649 | 3.94 | -2.4133 |
| 19 | 10.62 | -4.2629 | 11.63 | -3.2491 |
| 20 | 5.87 | -4.7791 | 6.97 | -3.6753 |
| 21 | 6.01 | -4.1002 | 6.83 | -3.2761 |
| 22 | 4.86 | -4.2712 | 5.91 | -3.2183 |
| 23 | 6.24 | -4.2355 | 7.18 | -3.3043 |
| 24 | 5.66 | -4.1614 | 6.48 | -3.3363 |
| 25 | 11.60 | -7.6969 | 13.52 | -5.7752 |
| 26 | 1.14 | -8.5321 | 3.20 | -6.4665 |
| 27 | 7.48 | -7.7074 | 9.21 | -5.9814 |
| 28 | 18.38 | -7.6715 | 20.21 | -5.8420 |
| 29 | 15.79 | -7.6649 | 17.79 | -5.6645 |
| 30 | 18.32 | -9.6394 | 20.99 | -6.9735 |
| 31 | 17.09 | -8.3211 | 19.50 | -5.9104 |
| 32 | 20.13 | -7.4259 | 21.48 | -6.0832 |
| 33 | 27.49 | -12.0691 | 30.19 | -9.3747 |
| 34 | 20.82 | -11.5975 | 23.60 | -8.8211 |
| 35 | 35.74 | -15.7032 | 39.86 | -11.5765 |
| 36 | 34.05 | -13.0088 | 36.41 | -10.6485 |
| MD | -6.12 | -4.51 | ||
| MAD | 6.12 | 4.51 | ||
| RMSD | 6.88 | 5.13 | ||