All results were obtained with the aug-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 | 5.08 | 0.0718 | 5.28 | 0.2713 |
| 2 | 15.70 | -0.1046 | 16.34 | 0.5376 |
| 3 | 27.20 | -0.1995 | 28.15 | 0.7483 |
| 4 | 35.94 | 0.0398 | 37.19 | 1.2879 |
| 5 | 44.93 | -1.0742 | 47.31 | 1.3058 |
| 6 | 44.81 | -0.9877 | 46.99 | 1.1879 |
| 7 | 44.72 | -0.5765 | 46.57 | 1.2697 |
| 8 | 44.60 | 0.2967 | 46.13 | 1.8322 |
| 9 | 70.15 | -2.4522 | 73.64 | 1.0449 |
| 10 | 70.07 | -2.5304 | 73.57 | 0.9700 |
| 11 | 193.16 | -6.9364 | 203.05 | 2.9456 |
| 12 | 197.05 | -15.5510 | 209.14 | -3.4615 |
| 13 | 197.99 | -17.0097 | 210.12 | -4.8785 |
| 14 | 200.16 | -17.7398 | 212.03 | -5.8668 |
| 15 | 34.66 | 1.1601 | 34.86 | 1.3583 |
| 16 | 58.43 | 1.5265 | 58.87 | 1.9698 |
| 17 | 78.13 | 1.6303 | 78.88 | 2.3757 |
| 18 | 117.66 | -0.1409 | 120.28 | 2.4756 |
| 19 | 115.83 | 0.9252 | 117.73 | 2.8331 |
| 20 | 27.34 | 0.7394 | 27.49 | 0.8862 |
| 21 | 49.62 | 1.2246 | 49.99 | 1.5897 |
| 22 | 68.41 | 0.8058 | 69.13 | 1.5306 |
| 23 | 84.88 | 0.0790 | 86.47 | 1.6669 |
| 24 | 85.32 | 0.5205 | 87.02 | 2.2244 |
| 25 | 100.74 | 0.0423 | 103.33 | 2.6350 |
| 26 | 114.73 | -0.9731 | 117.84 | 2.1390 |
| 27 | 29.71 | 1.2054 | 30.38 | 1.8759 |
| MD | -2.07 | 0.92 | ||
| MAD | 2.83 | 1.97 | ||
| RMSD | 5.84 | 2.32 | ||