back to GMTKN30 main page
back to previous page

The BH76 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 27.86 9.7233 27.45 9.3068 24.76 6.6165
2 124.01 40.7862 123.43 40.2147 118.35 35.1333
3 58.78 16.5985 58.68 16.4952 57.57 15.3922
4 58.78 16.5985 58.68 16.4952 57.57 15.3922
5 31.30 13.3021 31.21 13.2142 28.77 10.7724
6 31.30 13.3021 31.21 13.2142 28.77 10.7724
7 47.40 17.0248 46.79 16.4102 46.53 16.1510
8 73.91 16.8925 72.81 15.7895 71.13 14.1062
9 -9.61 -11.8786 -9.81 -12.0824 -10.89 -13.1555
10 123.55 17.3686 123.34 17.1616 121.88 15.6962
11 16.79 9.3573 15.29 7.8641 14.10 6.6682
12 78.78 18.6055 77.77 17.5958 75.86 15.6861
13 7.63 7.9732 6.57 6.9088 4.64 4.9750
14 7.63 7.9732 6.57 6.9088 4.64 4.9750
15 19.94 6.5578 20.25 6.8744 18.72 5.3358
16 19.94 6.5578 20.25 6.8744 18.72 5.3358
17 8.12 5.0157 6.39 3.2887 4.23 1.1279
18 8.12 5.0157 6.39 3.2887 4.23 1.1279
19 16.64 3.0258 16.66 3.0546 14.71 1.0969
20 16.64 3.0258 16.66 3.0546 14.71 1.0969
21 -10.76 1.7773 -12.15 0.3947 -12.71 -0.1746
22 34.55 14.4357 33.05 12.9441 27.98 7.8674
23 3.93 1.0363 4.01 1.1157 3.71 0.8241
24 41.68 12.0622 41.81 12.1940 37.02 7.4047
25 6.08 8.8643 4.70 7.4818 1.63 4.4123
26 28.00 10.6708 26.82 9.4881 25.61 8.2769
27 18.41 7.4474 18.37 7.4139 15.97 5.0064
28 54.02 6.8190 53.59 6.3912 53.83 6.6290
29 22.93 8.2356 22.80 8.1147 19.73 5.0380
30 13.65 2.9294 13.56 2.8368 12.95 2.2340
31 9.06 5.8884 8.60 5.4255 5.95 2.7826
32 17.36 -5.3196 17.03 -5.6544 16.22 -6.4644
33 4.06 2.3408 3.31 1.5903 0.55 -1.1683
34 44.27 2.5245 43.84 2.0946 42.67 0.9238
35 12.13 5.2822 9.77 2.9219 5.77 -1.0777
36 32.96 -0.0116 32.55 -0.4203 33.99 1.0179
37 47.46 -0.6997 47.55 -0.6079 46.91 -1.2456
38 37.67 4.5604 37.74 4.6312 37.77 4.6649
39 13.64 7.9391 13.45 7.7511 11.59 5.8934
40 20.44 11.7372 20.25 11.5476 16.57 7.8684
41 21.21 16.1094 20.87 15.7715 18.34 13.2434
42 24.83 3.6276 24.49 3.2947 22.84 1.6356
43 22.14 10.0368 21.50 9.4012 18.02 5.9160
44 23.55 8.2450 22.94 7.6366 21.09 5.7871
45 26.67 19.9727 25.62 18.9239 23.39 16.6899
46 28.88 9.2827 27.81 8.2117 24.81 5.2110
47 17.64 8.0390 17.58 7.9845 14.42 4.8241
48 17.64 8.0390 17.58 7.9845 14.42 4.8241
49 28.12 24.9242 27.10 23.8991 24.49 21.2891
50 32.23 19.5345 31.20 18.4966 27.97 15.2674
51 12.84 11.1362 11.58 9.8828 8.28 6.5802
52 21.04 13.1426 19.81 11.9147 16.33 8.4263
53 23.56 20.1591 22.23 18.8323 19.98 16.5828
54 28.31 8.4091 26.60 6.7036 23.81 3.9086
55 13.25 11.4453 12.91 11.1126 11.63 9.8334
56 26.35 -7.0450 26.02 -7.3774 24.92 -8.4837
57 35.86 22.1551 35.08 21.3794 33.39 19.6938
58 18.99 10.8873 18.18 10.0847 15.35 7.2471
59 10.35 7.2498 9.94 6.8439 7.69 4.5891
60 30.45 7.2455 29.93 6.7266 25.17 1.9748
61 17.38 6.6829 17.16 6.4558 15.30 4.5950
62 32.84 19.7426 32.62 19.5151 30.27 17.1705
63 11.93 8.4264 11.47 7.9680 9.04 5.5355
64 27.22 9.9188 26.73 9.4260 21.80 4.5017
65 32.94 23.1423 32.78 22.9800 29.66 19.8634
66 24.28 13.8808 24.12 13.7173 19.66 9.2629
67 20.73 12.7294 19.68 11.6786 16.56 8.5632
68 39.57 17.1680 38.54 16.1365 35.77 13.3656
69 21.75 14.2489 20.05 12.5495 17.23 9.7329
70 38.05 19.7474 36.72 18.4239 34.03 15.7304
71 30.27 19.8726 28.70 18.2951 25.96 15.5639
72 30.91 13.5123 28.97 11.5689 26.31 8.9116
73 32.14 17.6355 30.88 16.3836 28.12 13.6218
74 30.24 12.4352 28.97 11.1739 26.06 8.2646
75 58.92 20.5223 58.65 20.2534 53.72 15.3206
76 58.92 20.5223 58.65 20.2534 53.72 15.3206
MD 10.71 10.05 7.70
MAD 11.37 10.74 8.54
RMSD 13.30 12.72 10.61