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 | -0.02 | -0.1609 | 1.04 | 0.8965 |
2 | 0.42 | -0.4765 | 0.93 | 0.0316 |
3 | -0.21 | -1.3598 | 1.57 | 0.4220 |
4 | 0.83 | 0.0442 | 1.61 | 0.8215 |
5 | -0.21 | -1.5213 | 1.29 | -0.0225 |
6 | 1.20 | -0.6694 | 1.65 | -0.2218 |
7 | 2.01 | -0.3557 | 2.31 | -0.0610 |
8 | 0.71 | -1.3626 | 2.31 | 0.2416 |
9 | 1.37 | -1.1447 | 2.27 | -0.2365 |
10 | 2.43 | 0.3883 | 3.27 | 1.2305 |
MD | -0.66 | 0.31 | ||
MAD | 0.75 | 0.42 | ||
RMSD | 0.91 | 0.58 |