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 |