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 | -0.51 | -2.1288 | -0.49 | -2.1119 |
| 2 | 19.23 | -2.6466 | 19.19 | -2.6865 |
| 3 | 3.29 | -3.9094 | 3.30 | -3.9001 |
| 4 | 1.07 | 0.0790 | 1.04 | 0.0450 |
| 5 | 0.69 | -0.2386 | 0.81 | -0.1179 |
| 6 | 3.16 | 0.5437 | 3.06 | 0.4423 |
| 7 | 8.36 | -2.7882 | 8.32 | -2.8303 |
| 8 | 20.89 | -2.0098 | 20.92 | -1.9809 |
| 9 | 7.59 | 0.6467 | 7.52 | 0.5789 |
| 10 | 2.08 | -1.5015 | 2.50 | -1.0848 |
| 11 | -2.47 | -4.3840 | -0.99 | -2.9018 |
| 12 | 47.81 | 0.8563 | 47.63 | 0.6786 |
| 13 | 40.41 | 4.3656 | 40.12 | 4.0839 |
| 14 | 22.95 | -1.2489 | 22.92 | -1.2804 |
| 15 | 7.69 | 0.4274 | 7.73 | 0.4749 |
| 16 | 6.56 | -4.2495 | 6.56 | -4.2483 |
| 17 | 27.57 | 0.5858 | 27.74 | 0.7584 |
| 18 | 11.57 | 0.4101 | 11.47 | 0.3107 |
| 19 | 4.86 | 0.2614 | 4.88 | 0.2778 |
| 20 | 19.43 | -0.8036 | 19.39 | -0.8361 |
| 21 | 1.18 | 0.2418 | 1.14 | 0.2022 |
| 22 | 4.36 | 1.1294 | 4.38 | 1.1466 |
| 23 | 5.11 | -0.1538 | 5.15 | -0.1050 |
| 24 | 11.42 | -1.0955 | 11.43 | -1.0863 |
| 25 | 23.62 | -2.8733 | 23.62 | -2.8714 |
| 26 | 17.22 | -0.9418 | 17.15 | -1.0142 |
| 27 | 68.11 | 3.9431 | 68.29 | 4.1234 |
| 28 | 29.07 | -2.1457 | 29.06 | -2.1630 |
| 29 | 14.50 | 2.5994 | 14.48 | 2.5794 |
| 30 | 10.21 | 0.7077 | 10.15 | 0.6473 |
| 31 | 16.80 | 2.7465 | 16.90 | 2.8491 |
| 32 | 8.93 | 1.8284 | 8.89 | 1.7881 |
| 33 | 10.01 | 4.3908 | 9.57 | 3.9519 |
| 34 | 7.76 | 0.5033 | 7.77 | 0.5075 |
| MD | -0.20 | -0.17 | ||
| MAD | 1.75 | 1.67 | ||
| RMSD | 2.24 | 2.14 | ||