back to GMTKN30 main page
back to previous page

The DARC subset - Results for HF

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