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 | 27.99 | -1.2101 | 27.99 | -1.2101 |
| 2 | 27.00 | -6.6968 | 27.00 | -6.6968 |
| 3 | 70.80 | -7.5962 | 70.80 | -7.5962 |
| 4 | 30.39 | -1.7124 | 30.39 | -1.7124 |
| 5 | 16.86 | -0.4373 | 16.86 | -0.4373 |
| 6 | 46.88 | -1.1181 | 46.88 | -1.1181 |
| 7 | 82.19 | -1.3146 | 82.19 | -1.3146 |
| 8 | 26.95 | -0.9471 | 26.95 | -0.9471 |
| 9 | 9.47 | -3.9303 | 9.46 | -3.9382 |
| 10 | -3.91 | -5.1083 | -3.92 | -5.1167 |
| 11 | 1.61 | -6.6905 | 1.61 | -6.6905 |
| 12 | 10.21 | -6.5913 | 10.21 | -6.5915 |
| 13 | 33.50 | -8.2003 | 33.50 | -8.2003 |
| 14 | 27.88 | -1.4157 | 27.88 | -1.4156 |
| 15 | 24.51 | -0.5920 | 24.51 | -0.5889 |
| 16 | 29.01 | -2.3894 | 29.00 | -2.4031 |
| 17 | 21.34 | -2.1564 | 21.34 | -2.1564 |
| 18 | 26.37 | -2.4264 | 26.37 | -2.4254 |
| 19 | 51.22 | -2.9818 | 51.22 | -2.9818 |
| 20 | 3.94 | -5.5579 | 3.94 | -5.5576 |
| 21 | -1.46 | -1.2593 | -1.46 | -1.2590 |
| 22 | 92.76 | 3.2577 | 92.76 | 3.2578 |
| 23 | 26.28 | 1.3819 | 26.28 | 1.3822 |
| 24 | 35.38 | -2.6248 | 35.38 | -2.6234 |
| 25 | 57.30 | 2.5964 | 57.35 | 2.6465 |
| MD | -2.63 | -2.63 | ||
| MAD | 3.21 | 3.21 | ||
| RMSD | 3.97 | 3.97 | ||