Density functional: M052X
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 | -0.88 | -0.22 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -0.90 | -0.35 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -0.81 | -0.15 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -0.93 | -0.35 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -0.79 | -0.34 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -1.18 | -0.59 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -1.09 | -0.24 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -1.17 | -0.46 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -1.13 | -0.27 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -1.23 | -0.34 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -1.19 | -0.23 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -1.06 | -0.10 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -1.24 | -0.49 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -1.34 | -0.46 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -1.20 | 0.16 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.45 | -1.28 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -0.91 | -0.53 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -1.76 | -1.39 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -1.23 | -0.61 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -1.94 | -1.28 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -2.20 | -1.60 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -1.99 | -1.32 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -2.13 | -1.49 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -2.18 | -1.57 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -3.03 | -1.73 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -3.17 | -1.64 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -3.55 | -2.26 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -2.40 | -1.17 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -2.47 | -1.14 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -2.95 | -1.16 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -2.71 | -1.21 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -2.68 | -1.55 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -4.09 | -2.21 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -4.45 | -2.50 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -4.28 | -1.57 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -5.68 | -3.58 |
MD | -2.04 | -1.03 | |||||||
MAD | 2.04 | 1.04 | |||||||
RMSD | 2.36 | 1.31 |