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 | -48.24 | -4.4403 | -49.22 | -5.4159 |
| 2 | -66.29 | -6.9936 | -66.82 | -7.5157 |
| 3 | -31.53 | -1.5321 | -32.71 | -2.7052 |
| 4 | -36.94 | -3.8353 | -37.66 | -4.5649 |
| 5 | -38.84 | -2.3396 | -40.15 | -3.6503 |
| 6 | -52.50 | -4.2981 | -53.36 | -5.1601 |
| 7 | -12.10 | 2.3027 | -13.82 | 0.5763 |
| 8 | -14.17 | 2.0337 | -15.86 | 0.3394 |
| 9 | -14.96 | 2.2425 | -16.75 | 0.4463 |
| 10 | -17.21 | 1.9919 | -18.97 | 0.2328 |
| 11 | -30.94 | 0.6589 | -32.88 | -1.2784 |
| 12 | -31.63 | 0.4735 | -33.57 | -1.4651 |
| 13 | -33.45 | 0.6500 | -35.46 | -1.3624 |
| 14 | -34.06 | 0.3401 | -36.06 | -1.6580 |
| MD | -0.91 | -2.37 | ||
| MAD | 2.44 | 2.60 | ||
| RMSD | 3.04 | 3.41 | ||