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) 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.
oTPSS | oTPSS-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -17.66 | -2.4560 | -17.21 | -2.0137 |
2 | -5.19 | -7.0927 | -4.65 | -6.5514 |
3 | 5.12 | -1.6760 | 5.49 | -1.3059 |
4 | -3.77 | -10.7701 | -2.77 | -9.7665 |
5 | -1.94 | -2.0368 | -1.24 | -1.3433 |
6 | -0.55 | -1.9474 | 0.10 | -1.2969 |
7 | -5.57 | -2.3748 | -5.06 | -1.8621 |
8 | -3.02 | -1.7166 | -2.56 | -1.2641 |
9 | -3.68 | -1.8778 | -3.24 | -1.4449 |
10 | -20.44 | -2.9374 | -20.12 | -2.6179 |
11 | -11.69 | -1.6870 | -11.35 | -1.3460 |
12 | -11.60 | -2.9976 | -11.39 | -2.7891 |
13 | -8.09 | -1.7930 | -7.69 | -1.3852 |
14 | -8.38 | -2.0753 | -7.96 | -1.6591 |
15 | -8.54 | -1.9355 | -8.09 | -1.4868 |
16 | -8.22 | -1.8176 | -7.78 | -1.3819 |
17 | -4.75 | -1.7452 | -4.23 | -1.2339 |
18 | -4.54 | -0.6398 | -4.40 | -0.4995 |
19 | -13.83 | -1.8339 | -13.55 | -1.5488 |
20 | 4.00 | -0.7036 | 4.34 | -0.3630 |
21 | -14.80 | -2.1954 | -14.36 | -1.7552 |
22 | -12.72 | -1.6184 | -12.41 | -1.3117 |
23 | -11.74 | -3.1359 | -11.33 | -2.7331 |
24 | -15.26 | -2.4645 | -14.60 | -1.7951 |
25 | -5.37 | -2.0706 | -4.86 | -1.5614 |
26 | -4.88 | -0.9817 | -4.45 | -0.5539 |
27 | -4.33 | -1.6265 | -4.01 | -1.3067 |
28 | -7.39 | -1.4858 | -6.95 | -1.0507 |
29 | -8.18 | -1.9820 | -7.58 | -1.3841 |
30 | -5.34 | -1.1442 | -5.17 | -0.9674 |
31 | -0.52 | -1.2229 | -0.33 | -1.0337 |
32 | -13.12 | -2.3242 | -12.84 | -2.0354 |
33 | -11.19 | -2.7921 | -10.82 | -2.4234 |
34 | 1.26 | -1.4406 | 1.54 | -1.1634 |
35 | -11.48 | -2.0800 | -11.27 | -1.8675 |
36 | -2.48 | -2.4774 | -1.87 | -1.8704 |
37 | -5.82 | -2.9204 | -5.29 | -2.3903 |
38 | -28.42 | -5.9222 | -27.93 | -5.4345 |
39 | -28.99 | -4.8894 | -28.30 | -4.2000 |
40 | -30.98 | -5.5781 | -30.26 | -4.8602 |
41 | -17.18 | -4.0783 | -16.97 | -3.8735 |
42 | -11.41 | -5.0081 | -10.12 | -3.7157 |
43 | -4.06 | -1.7578 | -3.32 | -1.0157 |
MD | -2.64 | -2.17 | ||
MAD | 2.64 | 2.17 | ||
RMSD | 3.22 | 2.79 |