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.
revPBE | revPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -17.46 | -2.2645 | -16.98 | -1.7833 |
2 | -5.09 | -6.9937 | -4.25 | -6.1519 |
3 | 3.95 | -2.8499 | 4.59 | -2.2057 |
4 | -4.40 | -11.3951 | -3.03 | -10.0341 |
5 | -2.21 | -2.3081 | -1.36 | -1.4566 |
6 | -0.80 | -2.1983 | -0.05 | -1.4541 |
7 | -5.98 | -2.7780 | -5.19 | -1.9947 |
8 | -3.37 | -2.0683 | -2.72 | -1.4218 |
9 | -3.64 | -1.8438 | -3.01 | -1.2097 |
10 | -19.95 | -2.4521 | -19.51 | -2.0098 |
11 | -12.14 | -2.1401 | -11.69 | -1.6879 |
12 | -11.62 | -3.0231 | -11.36 | -2.7570 |
13 | -8.40 | -2.0985 | -7.91 | -1.6135 |
14 | -8.71 | -2.4145 | -8.24 | -1.9398 |
15 | -8.85 | -2.2457 | -8.32 | -1.7213 |
16 | -8.55 | -2.1524 | -8.04 | -1.6404 |
17 | -4.92 | -1.9158 | -4.09 | -1.0926 |
18 | -5.58 | -1.6755 | -5.28 | -1.3816 |
19 | -14.60 | -2.5970 | -14.10 | -2.0956 |
20 | 3.42 | -1.2806 | 4.05 | -0.6477 |
21 | -15.58 | -2.9810 | -14.86 | -2.2558 |
22 | -14.23 | -3.1297 | -13.81 | -2.7089 |
23 | -12.81 | -4.2079 | -12.21 | -3.6099 |
24 | -16.07 | -3.2750 | -15.01 | -2.2083 |
25 | -5.96 | -2.6580 | -5.32 | -2.0204 |
26 | -5.96 | -2.0618 | -5.31 | -1.4108 |
27 | -5.03 | -2.3316 | -4.34 | -1.6434 |
28 | -8.37 | -2.4694 | -7.69 | -1.7872 |
29 | -9.31 | -3.1113 | -8.49 | -2.2887 |
30 | -6.00 | -1.8023 | -5.59 | -1.3913 |
31 | -0.34 | -1.0369 | -0.19 | -0.8889 |
32 | -13.57 | -2.7669 | -13.17 | -2.3747 |
33 | -11.62 | -3.2208 | -11.25 | -2.8454 |
34 | 1.14 | -1.5610 | 1.55 | -1.1484 |
35 | -11.90 | -2.4963 | -11.56 | -2.1617 |
36 | -2.74 | -2.7444 | -2.05 | -2.0534 |
37 | -5.99 | -3.0915 | -5.22 | -2.3238 |
38 | -28.90 | -6.4006 | -28.15 | -5.6466 |
39 | -29.88 | -5.7789 | -28.89 | -4.7885 |
40 | -31.47 | -6.0716 | -30.46 | -5.0587 |
41 | -16.91 | -3.8129 | -16.64 | -3.5366 |
42 | -11.58 | -5.1762 | -9.32 | -2.9163 |
43 | -4.25 | -1.9517 | -3.13 | -0.8345 |
MD | -3.09 | -2.42 | ||
MAD | 3.09 | 2.42 | ||
RMSD | 3.60 | 2.95 |