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. J. Chem. Theory Comput. 2011, 7, 291-309.
PW6B95 | PW6B95-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -17.41 | -2.2147 | -17.25 | -2.0549 |
2 | -2.97 | -4.8715 | -2.75 | -4.6505 |
3 | 4.94 | -1.8619 | 5.10 | -1.6959 |
4 | -3.04 | -10.0439 | -2.58 | -9.5773 |
5 | -1.23 | -1.3274 | -0.95 | -1.0493 |
6 | 0.20 | -1.2013 | 0.44 | -0.9558 |
7 | -5.04 | -1.8434 | -4.80 | -1.5999 |
8 | -2.60 | -1.2957 | -2.41 | -1.1054 |
9 | -3.33 | -1.5307 | -3.15 | -1.3500 |
10 | -19.98 | -2.4768 | -19.85 | -2.3519 |
11 | -12.31 | -2.3050 | -12.18 | -2.1798 |
12 | -11.06 | -2.4644 | -10.99 | -2.3895 |
13 | -7.98 | -1.6782 | -7.84 | -1.5396 |
14 | -8.11 | -1.8102 | -7.97 | -1.6655 |
15 | -8.35 | -1.7515 | -8.18 | -1.5780 |
16 | -8.19 | -1.7877 | -8.03 | -1.6298 |
17 | -4.39 | -1.3885 | -4.15 | -1.1478 |
18 | -5.32 | -1.4215 | -5.25 | -1.3503 |
19 | -14.94 | -2.9398 | -14.81 | -2.8141 |
20 | 3.77 | -0.9348 | 3.92 | -0.7795 |
21 | -15.80 | -3.2014 | -15.61 | -3.0098 |
22 | -13.77 | -2.6739 | -13.66 | -2.5596 |
23 | -11.98 | -3.3839 | -11.81 | -3.2141 |
24 | -16.14 | -3.3353 | -15.85 | -3.0455 |
25 | -5.29 | -1.9913 | -5.10 | -1.8043 |
26 | -5.60 | -1.6953 | -5.39 | -1.4896 |
27 | -4.75 | -2.0531 | -4.59 | -1.8889 |
28 | -8.13 | -2.2263 | -7.92 | -2.0219 |
29 | -8.72 | -2.5249 | -8.47 | -2.2683 |
30 | -6.02 | -1.8155 | -5.92 | -1.7249 |
31 | -0.32 | -1.0222 | -0.28 | -0.9791 |
32 | -13.62 | -2.8211 | -13.51 | -2.7086 |
33 | -11.15 | -2.7538 | -11.04 | -2.6404 |
34 | 1.27 | -1.4294 | 1.38 | -1.3199 |
35 | -12.03 | -2.6269 | -11.94 | -2.5407 |
36 | -1.69 | -1.6872 | -1.47 | -1.4672 |
37 | -5.40 | -2.4995 | -5.19 | -2.2854 |
38 | -28.42 | -5.9246 | -28.22 | -5.7238 |
39 | -29.75 | -5.6537 | -29.50 | -5.3966 |
40 | -31.68 | -6.2760 | -31.40 | -5.9977 |
41 | -16.26 | -3.1614 | -16.18 | -3.0775 |
42 | -10.34 | -3.9383 | -9.75 | -3.3537 |
43 | -3.63 | -1.3320 | -3.30 | -1.0010 |
MD | -2.63 | -2.44 | ||
MAD | 2.63 | 2.44 | ||
RMSD | 3.13 | 2.94 |