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 | -34.48 | 9.3211 | -38.58 | 5.2150 | -50.03 | -6.2272 |
2 | -53.08 | 6.2181 | -55.44 | 3.8578 | -69.60 | -10.2980 |
3 | -16.06 | 13.9387 | -20.92 | 9.0785 | -32.91 | -2.9058 |
4 | -19.71 | 13.3885 | -22.85 | 10.2510 | -37.58 | -4.4803 |
5 | -22.54 | 13.9630 | -28.08 | 8.4235 | -40.46 | -3.9556 |
6 | -34.14 | 14.0565 | -37.94 | 10.2575 | -53.82 | -5.6246 |
7 | -1.04 | 13.3637 | -8.32 | 6.0837 | -20.63 | -6.2269 |
8 | -4.07 | 12.1276 | -10.97 | 5.2296 | -22.81 | -6.6065 |
9 | -3.97 | 13.2269 | -11.43 | 5.7737 | -23.73 | -6.5294 |
10 | -7.03 | 12.1741 | -14.09 | 5.1072 | -25.95 | -6.7524 |
11 | -15.64 | 15.9590 | -23.61 | 7.9919 | -36.29 | -4.6920 |
12 | -16.27 | 15.8277 | -24.15 | 7.9489 | -36.65 | -4.5450 |
13 | -18.07 | 16.0332 | -26.23 | 7.8733 | -38.92 | -4.8204 |
14 | -18.66 | 15.7383 | -26.67 | 7.7288 | -39.22 | -4.8213 |
MD | 13.24 | 7.20 | -5.61 | |||
MAD | 13.24 | 7.20 | 5.61 | |||
RMSD | 13.50 | 7.46 | 5.86 |