All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
HF | HF-D3 | HF-D3(BJ) | ||||
---|---|---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.86 | -0.6618 | 1.51 | -0.0133 | 1.81 | 0.2831 |
2 | -0.96 | -2.5681 | -1.04 | -2.6539 | 0.51 | -1.1005 |
3 | -0.13 | -2.0731 | 0.27 | -1.6749 | 1.15 | -0.7954 |
4 | -1.34 | -3.1376 | -0.80 | -2.5994 | 1.19 | -0.6033 |
5 | 1.71 | -0.3919 | 2.05 | -0.0451 | 2.24 | 0.1454 |
6 | -0.56 | -2.4935 | -0.55 | -2.4833 | 0.77 | -1.1609 |
7 | 0.70 | -1.4721 | 1.22 | -0.9616 | 2.38 | 0.2010 |
8 | 0.96 | -1.3972 | 1.30 | -1.0557 | 2.56 | 0.2043 |
9 | -0.63 | -3.1951 | -0.39 | -2.9556 | 1.71 | -0.8523 |
10 | -0.04 | -2.7187 | 0.09 | -2.5886 | 1.68 | -0.9979 |
MD | -2.01 | -1.70 | -0.47 | |||
MAD | 2.01 | 1.70 | 0.63 | |||
RMSD | 2.22 | 2.01 | 0.74 |