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.
PWPB95 | PWPB95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 38.33 | 2.5294 | 38.76 | 2.9557 |
2 | 49.95 | -2.6459 | 50.58 | -2.0218 |
3 | 30.61 | -0.7946 | 32.32 | 0.9246 |
4 | 27.31 | -1.0890 | 29.75 | 1.3496 |
5 | 37.18 | -0.6204 | 38.41 | 0.6129 |
6 | 29.51 | -0.4860 | 31.40 | 1.3992 |
7 | 21.24 | -0.1638 | 23.88 | 2.4809 |
MD | -0.47 | 1.10 | ||
MAD | 1.19 | 1.68 | ||
RMSD | 1.51 | 1.85 |