back to GMTKN30 main page
back to previous page

The HEAVY28 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 -1.45 -2.7408 0.54 -0.7509 1.65 0.3615
2 0.91 -1.5107 2.28 -0.1434 3.36 0.9441
3 -0.98 -2.3771 0.78 -0.6163 1.91 0.5105
4 -0.90 -1.7484 0.41 -0.4415 0.82 -0.0290
5 -1.07 -2.2305 0.50 -0.6615 1.33 0.1729
6 -1.56 -2.9844 -0.03 -1.4523 2.16 0.7373
7 -0.76 -1.4490 0.02 -0.6658 0.00 -0.6927
8 -1.33 -2.6461 0.88 -0.4431 2.06 0.7431
9 -1.16 -1.8366 0.21 -0.4708 0.27 -0.4133
10 -0.62 -1.0620 -0.01 -0.4512 -0.11 -0.5482
11 -0.90 -1.7004 0.83 0.0326 0.80 -0.0031
12 -1.07 -2.1069 1.13 0.0938 1.14 0.1023
13 -1.72 -3.0093 0.90 -0.3920 1.65 0.3554
14 -1.10 -1.7971 0.45 -0.2475 0.49 -0.2139
15 -1.58 -2.8756 0.17 -1.1289 2.00 0.6952
16 0.14 -1.5594 0.86 -0.8394 1.94 0.2421
17 -0.66 -1.7974 0.42 -0.7231 1.01 -0.1311
18 -0.21 -2.4121 0.92 -1.2780 2.32 0.1196
19 -0.55 -2.6206 0.81 -1.2647 2.06 -0.0134
20 -1.34 -2.9783 0.22 -1.4196 1.37 -0.2667
21 0.87 -1.9299 2.27 -0.5335 3.69 0.8866
22 -1.33 -1.9096 0.13 -0.4535 0.52 -0.0598
23 -0.57 -1.2528 0.16 -0.5170 0.29 -0.3894
24 -0.93 -1.4257 0.06 -0.4353 0.39 -0.1078
25 -0.62 -1.8576 0.80 -0.4387 1.62 0.3810
26 -0.81 -2.0543 0.74 -0.4990 1.63 0.3899
27 -1.17 -2.0062 0.46 -0.3758 0.54 -0.3001
28 1.04 -2.2547 2.52 -0.7693 3.87 0.5759
MD -2.08 -0.62 0.14
MAD 2.08 0.63 0.37
RMSD 2.15 0.73 0.46