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 | -0.07 | -0.1482 | 0.08 | 0.0041 | 0.06 | -0.0236 |
2 | -0.28 | -0.5618 | 0.21 | -0.0736 | 0.20 | -0.0832 |
3 | -0.43 | -0.8257 | 0.34 | -0.0587 | 0.32 | -0.0835 |
4 | -0.59 | -1.1477 | 0.53 | -0.0270 | 0.52 | -0.0362 |
5 | -0.64 | -1.2947 | 0.69 | 0.0403 | 0.63 | -0.0225 |
6 | -0.67 | -1.4600 | 0.95 | 0.1591 | 0.82 | 0.0325 |
MD | -0.91 | 0.01 | -0.04 | |||
MAD | 0.91 | 0.06 | 0.05 | |||
RMSD | 1.01 | 0.08 | 0.05 |