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. J. Chem. Theory Comput. 2011, 7, 291-309.
| PW6B95 | PW6B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.77 | -0.3994 | 3.18 | 0.0103 |
| 2 | 4.85 | -0.1743 | 5.18 | 0.1565 |
| 3 | 17.82 | -0.9821 | 18.87 | 0.0725 |
| 4 | 14.53 | -1.5904 | 15.71 | -0.4092 |
| 5 | 18.31 | -2.3754 | 19.96 | -0.7311 |
| 6 | 14.36 | -2.6411 | 16.24 | -0.7552 |
| 7 | 13.52 | -3.2242 | 15.58 | -1.1596 |
| 8 | 0.26 | -0.2707 | 0.62 | 0.0906 |
| 9 | 0.88 | -0.6176 | 1.87 | 0.3719 |
| 10 | 0.61 | -0.8382 | 1.71 | 0.2590 |
| 11 | -0.36 | -2.9850 | 2.35 | -0.2693 |
| 12 | 1.02 | -3.1819 | 3.78 | -0.4165 |
| 13 | 5.36 | -4.3793 | 9.41 | -0.3302 |
| 14 | 0.10 | -4.4948 | 3.95 | -0.6357 |
| 15 | 5.97 | -5.6948 | 11.57 | -0.0882 |
| 16 | 1.16 | -0.3462 | 1.64 | 0.1330 |
| 17 | 2.73 | -0.5585 | 3.75 | 0.4567 |
| 18 | 1.53 | -0.7898 | 2.61 | 0.2878 |
| 19 | 3.71 | -0.8390 | 5.02 | 0.4686 |
| 20 | 0.91 | -1.7964 | 2.72 | 0.0123 |
| 21 | 3.07 | -2.5513 | 5.43 | -0.1932 |
| 22 | 4.83 | -2.2556 | 6.93 | -0.1600 |
| MD | -1.95 | -0.13 | ||
| MAD | 1.95 | 0.34 | ||
| RMSD | 2.48 | 0.44 | ||