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 | 45.65 | -11.7854 | 45.66 | -11.7816 | 46.12 | -11.3183 |
| 2 | 19.23 | -16.1057 | 21.00 | -14.3368 | 23.53 | -11.8134 |
| 3 | 17.14 | -20.1103 | 18.55 | -18.6965 | 20.76 | -16.4884 |
| 4 | 14.39 | -20.8863 | 17.96 | -17.3180 | 25.23 | -10.0471 |
| 5 | 23.95 | 1.3812 | 26.21 | 3.6360 | 33.13 | 10.5594 |
| 6 | -15.37 | -14.3626 | -16.00 | -14.9940 | -10.51 | -9.4965 |
| 7 | -0.94 | -2.0174 | -0.11 | -1.1888 | -0.16 | -1.2404 |
| 8 | -12.25 | -21.7454 | -12.06 | -21.5648 | -9.79 | -19.2909 |
| 9 | 2.30 | -8.1967 | 3.71 | -6.7871 | 7.13 | -3.3745 |
| 10 | 87.00 | 17.4385 | 90.29 | 20.7259 | 90.99 | 21.4264 |
| 11 | 81.36 | -12.9968 | 81.51 | -12.8538 | 83.64 | -10.7155 |
| MD | -9.94 | -8.65 | -5.62 | |||
| MAD | 13.37 | 13.08 | 11.43 | |||
| RMSD | 14.97 | 14.58 | 12.80 | |||