Density functional: mPWPW91
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 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | -6.61 | -1.87 | -1.28 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.12 | -1.48 | -1.12 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.27 | -2.21 | -1.65 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.48 | -1.59 | -1.08 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.76 | -1.03 | -0.82 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.73 | -1.27 | -1.00 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.62 | -2.07 | -1.51 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.17 | -1.76 | -1.35 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.39 | -2.47 | -1.85 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.06 | -2.19 | -1.41 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -10.08 | -3.05 | -2.08 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -9.46 | -2.59 | -1.84 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.48 | -1.80 | -1.23 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.65 | -1.67 | -0.96 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -14.12 | -4.12 | -2.95 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.78 | -1.49 | -0.45 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.08 | -2.06 | -0.80 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.41 | -1.91 | -0.70 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.01 | -2.57 | -1.18 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.80 | -2.94 | -1.39 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.05 | -2.31 | -0.91 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.28 | -2.64 | -1.11 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.47 | -2.33 | -0.93 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.09 | -2.33 | -0.92 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -11.09 | -4.70 | -1.73 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -11.17 | -4.05 | -0.43 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.43 | -3.76 | -1.09 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -10.55 | -4.59 | -1.89 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -11.24 | -4.57 | -1.62 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -13.73 | -5.18 | -2.11 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -11.61 | -3.99 | -2.22 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.16 | -6.51 | -1.69 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -17.29 | -8.28 | -3.05 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -18.07 | -8.62 | -2.78 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -22.90 | -9.39 | -3.75 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -19.09 | -11.34 | -2.83 |
MD | -8.92 | -3.52 | -1.55 | |||||||
MAD | 8.92 | 3.52 | 1.55 | |||||||
RMSD | 10.09 | 4.28 | 1.73 |