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.
rPW86PBE | rPW86PBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -17.89 | -2.6866 | -17.61 | -2.4134 |
2 | -5.05 | -6.9530 | -4.75 | -6.6454 |
3 | 4.85 | -1.9470 | 5.06 | -1.7370 |
4 | -4.53 | -11.5317 | -3.96 | -10.9649 |
5 | -2.19 | -2.2868 | -1.80 | -1.8993 |
6 | -0.77 | -2.1746 | -0.42 | -1.8235 |
7 | -6.30 | -3.0987 | -6.01 | -2.8118 |
8 | -3.46 | -2.1611 | -3.23 | -1.9264 |
9 | -3.59 | -1.7865 | -3.34 | -1.5362 |
10 | -20.24 | -2.7406 | -20.05 | -2.5521 |
11 | -12.54 | -2.5386 | -12.34 | -2.3378 |
12 | -11.90 | -3.3017 | -11.79 | -3.1866 |
13 | -8.60 | -2.3003 | -8.36 | -2.0577 |
14 | -8.91 | -2.6130 | -8.66 | -2.3644 |
15 | -9.09 | -2.4858 | -8.81 | -2.2133 |
16 | -8.80 | -2.4025 | -8.54 | -2.1396 |
17 | -4.84 | -1.8395 | -4.54 | -1.5366 |
18 | -5.18 | -1.2804 | -5.10 | -1.1994 |
19 | -14.79 | -2.7924 | -14.64 | -2.6379 |
20 | 3.65 | -1.0493 | 3.84 | -0.8557 |
21 | -15.81 | -3.2147 | -15.56 | -2.9586 |
22 | -14.30 | -3.2015 | -14.12 | -3.0159 |
23 | -12.97 | -4.3650 | -12.74 | -4.1370 |
24 | -16.28 | -3.4786 | -15.89 | -3.0863 |
25 | -5.99 | -2.6937 | -5.71 | -2.4099 |
26 | -5.59 | -1.6876 | -5.31 | -1.4141 |
27 | -4.84 | -2.1369 | -4.64 | -1.9411 |
28 | -8.27 | -2.3746 | -8.02 | -2.1250 |
29 | -9.17 | -2.9748 | -8.83 | -2.6261 |
30 | -5.81 | -1.6106 | -5.71 | -1.5062 |
31 | -0.43 | -1.1328 | -0.32 | -1.0220 |
32 | -13.71 | -2.9119 | -13.53 | -2.7328 |
33 | -11.73 | -3.3270 | -11.52 | -3.1174 |
34 | 1.23 | -1.4736 | 1.38 | -1.3200 |
35 | -12.00 | -2.6023 | -11.88 | -2.4838 |
36 | -2.72 | -2.7200 | -2.37 | -2.3729 |
37 | -5.84 | -2.9352 | -5.53 | -2.6253 |
38 | -29.28 | -6.7822 | -29.02 | -6.5179 |
39 | -30.24 | -6.1436 | -29.85 | -5.7462 |
40 | -32.10 | -6.6957 | -31.68 | -6.2813 |
41 | -17.18 | -4.0798 | -17.07 | -3.9650 |
42 | -11.08 | -4.6850 | -10.36 | -3.9641 |
43 | -4.08 | -1.7813 | -3.63 | -1.3253 |
MD | -3.14 | -2.87 | ||
MAD | 3.14 | 2.87 | ||
RMSD | 3.68 | 3.42 |