Density functional: M06
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 | -0.87 | 0.06 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -1.16 | -0.42 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -0.73 | 0.20 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -1.01 | -0.21 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -1.38 | -0.80 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -1.76 | -1.01 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -1.30 | -0.16 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -1.53 | -0.60 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -1.20 | -0.02 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -1.11 | 0.11 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -0.97 | 0.39 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -0.87 | 0.46 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -1.41 | -0.40 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -1.37 | -0.20 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -1.22 | 0.64 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.26 | -1.04 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -1.32 | -0.80 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -1.66 | -1.17 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -1.75 | -0.93 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -1.94 | -1.03 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -2.22 | -1.43 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -1.89 | -0.99 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -1.87 | -1.03 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -2.33 | -1.53 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -3.25 | -1.54 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -3.61 | -1.58 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -3.35 | -1.68 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -3.16 | -1.58 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -3.34 | -1.60 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -3.73 | -1.43 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -3.59 | -1.69 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -5.10 | -3.60 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -5.77 | -3.32 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -6.40 | -3.81 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -6.22 | -2.71 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -9.11 | -6.38 |
MD | -2.52 | -1.19 | |||||||
MAD | 2.52 | 1.29 | |||||||
RMSD | 3.15 | 1.82 |