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 | 38.38 | 2.5822 | 38.91 | 3.1075 |
2 | 49.18 | -3.4240 | 49.95 | -2.6543 |
3 | 28.91 | -2.4879 | 31.03 | -0.3678 |
4 | 25.28 | -3.1174 | 28.29 | -0.1108 |
5 | 36.62 | -1.1823 | 38.17 | 0.3668 |
6 | 28.39 | -1.6088 | 30.75 | 0.7530 |
7 | 19.48 | -1.9179 | 22.79 | 1.3912 |
MD | -1.59 | 0.36 | ||
MAD | 2.33 | 1.25 | ||
RMSD | 2.45 | 1.67 |