Density functional: PW91P86
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) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | -3.47 | -1.67 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -2.67 | -1.28 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -3.91 | -1.96 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -2.81 | -1.34 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -1.97 | -0.93 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.49 | -1.17 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -3.99 | -1.89 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -3.26 | -1.59 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -4.55 | -2.29 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -4.24 | -2.02 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -5.44 | -2.75 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -5.13 | -2.51 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -3.36 | -1.59 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -3.37 | -1.54 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -7.84 | -4.01 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.47 | -2.42 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.55 | -2.84 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.38 | -2.87 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.60 | -3.35 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -5.39 | -3.98 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.27 | -3.31 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.08 | -3.76 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.48 | -3.36 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.30 | -3.34 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -9.36 | -7.07 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -8.52 | -6.05 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -7.86 | -5.88 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -8.70 | -6.56 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -9.21 | -6.82 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -10.45 | -7.36 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -7.76 | -4.91 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.41 | -9.86 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -15.02 | -11.82 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -15.55 | -12.21 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -18.17 | -13.27 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -19.99 | -17.46 |
MD | -6.61 | -4.64 | |||||||
MAD | 6.61 | 4.64 | |||||||
RMSD | 7.99 | 6.04 |