Density functional: PWPB95
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | 1 | 2 | -1 | 1 | 0.39 | -0.65 | 0.31 | 0.28 |
2 | 1 | 3 | -1 | 1 | 1.74 | -0.33 | -0.00 | -0.01 |
3 | 1 | 4 | -1 | 1 | 1.16 | -0.54 | 0.44 | 0.30 |
4 | 1 | 5 | -1 | 1 | 2.20 | -0.02 | -0.10 | -0.25 |
5 | 1 | 6 | -1 | 1 | 2.20 | -0.29 | -0.06 | 0.09 |
6 | 1 | 7 | -1 | 1 | 2.68 | -0.01 | -0.20 | -0.19 |
7 | 1 | 8 | -1 | 1 | 2.92 | -0.23 | -0.20 | -0.37 |
8 | 1 | 9 | -1 | 1 | 2.23 | -0.55 | 0.50 | 0.34 |
9 | 1 | 10 | -1 | 1 | 2.84 | -0.43 | -0.24 | -0.31 |
10 | 1 | 11 | -1 | 1 | 4.24 | 0.32 | 0.34 | 0.17 |
11 | 1 | 12 | -1 | 1 | 4.45 | 0.30 | 0.24 | 0.06 |
12 | 1 | 13 | -1 | 1 | 3.60 | -0.04 | 0.98 | 0.82 |
13 | 1 | 14 | -1 | 1 | 2.25 | -0.91 | 0.51 | 0.39 |
14 | 1 | 15 | -1 | 1 | 3.74 | 0.04 | 1.05 | 0.90 |
15 | 1 | 16 | -1 | 1 | 5.00 | 0.27 | 0.55 | 0.67 |
16 | 1 | 17 | -1 | 1 | 5.11 | 0.50 | 0.27 | 0.27 |
17 | 1 | 18 | -1 | 1 | 3.18 | -0.89 | 0.40 | 0.30 |
18 | 1 | 19 | -1 | 1 | 3.83 | -0.59 | -0.32 | -0.41 |
19 | 1 | 20 | -1 | 1 | 3.80 | -0.67 | 0.26 | 0.18 |
20 | 1 | 21 | -1 | 1 | 3.11 | -1.04 | 0.46 | 0.32 |
21 | 1 | 22 | -1 | 1 | 5.27 | 0.03 | 0.27 | 0.19 |
22 | 1 | 23 | -1 | 1 | 5.31 | 0.10 | 0.31 | 0.23 |
23 | 1 | 24 | -1 | 1 | 4.50 | -0.42 | 1.05 | 0.91 |
24 | 1 | 25 | -1 | 1 | 3.85 | -1.19 | 0.19 | 0.10 |
25 | 1 | 26 | -1 | 1 | 4.55 | -0.42 | 1.04 | 0.90 |
26 | 1 | 27 | -1 | 1 | 4.76 | -0.76 | 0.25 | 0.15 |
27 | 1 | 28 | -1 | 1 | 4.37 | -0.86 | 0.05 | -0.00 |
28 | 1 | 29 | -1 | 1 | 5.27 | -0.62 | 0.73 | 0.64 |
29 | 1 | 30 | -1 | 1 | 5.67 | -0.43 | -0.35 | -0.44 |
30 | 1 | 31 | -1 | 1 | 4.86 | -1.04 | 0.19 | 0.11 |
31 | 1 | 32 | -1 | 1 | 6.24 | -0.19 | 0.78 | 0.68 |
32 | 1 | 33 | -1 | 1 | 6.26 | -0.15 | 0.82 | 0.72 |
33 | 1 | 34 | -1 | 1 | 5.85 | -0.68 | -0.02 | -0.04 |
34 | 1 | 35 | -1 | 1 | 5.37 | -1.31 | -0.14 | -0.12 |
35 | 1 | 36 | -1 | 1 | 5.53 | -1.08 | 0.03 | -0.04 |
36 | 1 | 37 | -1 | 1 | 7.53 | 0.16 | 0.29 | 0.18 |
37 | 1 | 38 | -1 | 1 | 5.88 | -1.18 | 0.14 | 0.04 |
38 | 1 | 39 | -1 | 1 | 5.58 | -1.31 | 0.01 | -0.02 |
39 | 1 | 40 | -1 | 1 | 6.98 | -0.45 | 0.63 | 0.55 |
40 | 1 | 41 | -1 | 1 | 7.07 | -0.46 | 0.60 | 0.53 |
41 | 1 | 42 | -1 | 1 | 6.39 | -1.37 | -0.15 | -0.14 |
42 | 1 | 43 | -1 | 1 | 7.32 | -0.56 | 0.72 | 0.62 |
43 | 1 | 44 | -1 | 1 | 7.39 | -0.55 | 0.72 | 0.62 |
44 | 1 | 45 | -1 | 1 | 6.18 | -1.37 | 0.11 | 0.07 |
45 | 1 | 46 | -1 | 1 | 7.82 | -0.65 | 0.54 | 0.55 |
46 | 1 | 47 | -1 | 1 | 7.89 | -0.74 | 0.45 | 0.46 |
47 | 1 | 48 | -1 | 1 | 6.74 | -1.38 | -0.00 | -0.05 |
48 | 1 | 49 | -1 | 1 | 8.19 | -0.80 | 0.55 | 0.50 |
49 | 1 | 50 | -1 | 1 | 8.20 | -0.71 | 0.64 | 0.60 |
50 | 1 | 51 | -1 | 1 | 7.28 | -1.43 | 0.09 | 0.04 |
51 | 1 | 52 | -1 | 1 | 8.75 | -0.86 | 0.64 | 0.59 |
MD | -0.56 | 0.32 | 0.25 | |||||
MAD | 0.63 | 0.39 | 0.34 | |||||
RMSD | 0.75 | 0.49 | 0.43 |