All results were obtained with the def2-QZVP basis set.
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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
TPSS | TPSS-D | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 8.14 | -9.9970 | 7.85 | -10.2930 |
2 | 60.33 | -22.8939 | 59.97 | -23.2499 |
3 | 27.85 | -14.3335 | 27.62 | -14.5625 |
4 | 27.85 | -14.3335 | 27.62 | -14.5625 |
5 | 7.64 | -10.3607 | 7.59 | -10.4137 |
6 | 7.64 | -10.3607 | 7.59 | -10.4137 |
7 | 17.52 | -12.8577 | 16.86 | -13.5157 |
8 | 42.62 | -14.3952 | 41.84 | -15.1772 |
9 | -10.40 | -12.6703 | -10.50 | -12.7713 |
10 | 82.58 | -23.5953 | 82.48 | -23.6983 |
11 | -4.00 | -11.4267 | -5.23 | -12.6577 |
12 | 42.98 | -17.1922 | 41.87 | -18.3022 |
13 | -10.86 | -10.5167 | -11.73 | -11.3907 |
14 | -10.86 | -10.5167 | -11.73 | -11.3907 |
15 | 5.29 | -8.0857 | 5.58 | -7.8017 |
16 | 5.29 | -8.0857 | 5.58 | -7.8017 |
17 | -5.81 | -8.9130 | -7.26 | -10.3590 |
18 | -5.81 | -8.9130 | -7.26 | -10.3590 |
19 | 5.19 | -8.4204 | 5.05 | -8.5624 |
20 | 5.19 | -8.4204 | 5.05 | -8.5624 |
21 | -23.22 | -10.6832 | -24.32 | -11.7782 |
22 | 13.81 | -6.2972 | 12.63 | -7.4752 |
23 | -3.18 | -6.0724 | -3.08 | -5.9744 |
24 | 22.90 | -6.7173 | 22.94 | -6.6753 |
25 | -13.59 | -10.8132 | -15.08 | -12.3032 |
26 | 6.33 | -10.9989 | 5.27 | -12.0619 |
27 | 1.39 | -9.5652 | 0.93 | -10.0282 |
28 | 40.92 | -6.2803 | 40.47 | -6.7273 |
29 | 2.90 | -11.7941 | 2.76 | -11.9321 |
30 | 8.35 | -2.3657 | 8.25 | -2.4717 |
31 | -5.06 | -8.2318 | -5.31 | -8.4808 |
32 | 23.48 | 0.8003 | 23.30 | 0.6233 |
33 | -4.24 | -5.9588 | -5.15 | -6.8678 |
34 | 39.97 | -1.7786 | 39.57 | -2.1836 |
35 | 3.35 | -3.4988 | 0.65 | -6.2018 |
36 | 27.82 | -5.1521 | 27.19 | -5.7761 |
37 | 47.48 | -0.6825 | 47.63 | -0.5345 |
38 | 32.17 | -0.9417 | 32.26 | -0.8457 |
39 | -4.47 | -10.1670 | -4.57 | -10.2730 |
40 | 1.76 | -6.9448 | 1.65 | -7.0518 |
41 | -1.43 | -6.5309 | -1.81 | -6.9089 |
42 | 7.20 | -14.0005 | 6.84 | -14.3585 |
43 | 7.35 | -4.7502 | 6.37 | -5.7332 |
44 | 5.28 | -10.0176 | 4.42 | -10.8816 |
45 | -0.77 | -7.4652 | -1.82 | -8.5222 |
46 | 9.93 | -9.6674 | 8.78 | -10.8234 |
47 | 0.68 | -8.9185 | 0.52 | -9.0765 |
48 | 0.68 | -8.9185 | 0.52 | -9.0765 |
49 | -7.29 | -10.4866 | -8.34 | -11.5356 |
50 | 2.45 | -10.2473 | 1.34 | -11.3633 |
51 | -3.32 | -5.0229 | -4.64 | -6.3399 |
52 | 0.83 | -7.0682 | -0.37 | -8.2672 |
53 | -3.94 | -7.3378 | -5.12 | -8.5198 |
54 | 11.38 | -8.5212 | 9.63 | -10.2692 |
55 | -8.27 | -10.0741 | -8.48 | -10.2821 |
56 | 17.36 | -16.0422 | 17.15 | -16.2502 |
57 | 5.46 | -8.2387 | 4.70 | -9.0047 |
58 | 0.99 | -7.1060 | 0.11 | -7.9910 |
59 | -4.77 | -7.8702 | -5.20 | -8.2952 |
60 | 20.31 | -2.8852 | 19.32 | -3.8792 |
61 | -1.63 | -12.3314 | -1.73 | -12.4304 |
62 | 4.90 | -8.1966 | 4.80 | -8.2956 |
63 | -4.44 | -7.9376 | -4.76 | -8.2556 |
64 | 12.96 | -4.3382 | 12.43 | -4.8702 |
65 | -3.05 | -12.8537 | -3.12 | -12.9217 |
66 | -3.37 | -13.7663 | -3.44 | -13.8353 |
67 | 2.90 | -5.1046 | 1.44 | -6.5616 |
68 | 16.25 | -6.1533 | 14.87 | -7.5273 |
69 | 4.93 | -2.5685 | 2.95 | -4.5535 |
70 | 13.66 | -4.6360 | 12.23 | -6.0710 |
71 | 6.36 | -4.0441 | 4.54 | -5.8561 |
72 | 11.93 | -5.4668 | 9.62 | -7.7778 |
73 | 9.00 | -5.4969 | 7.38 | -7.1229 |
74 | 9.96 | -7.8384 | 8.30 | -9.4964 |
75 | 34.73 | -3.6719 | 33.79 | -4.6079 |
76 | 34.73 | -3.6719 | 33.79 | -4.6079 |
MD | -8.55 | -9.25 | ||
MAD | 8.57 | 9.27 | ||
RMSD | 9.61 | 10.19 | ||
max | 0.80 | 0.62 | ||
min | -23.60 | -23.70 |