Density functional: MN15
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(BJ) | ||||
---|---|---|---|---|---|---|---|---|---|
1 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | 0.07 | 0.09 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -0.45 | -0.43 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | 0.04 | 0.06 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -0.22 | -0.20 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -0.72 | -0.70 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -0.94 | -0.92 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -0.16 | -0.13 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -0.68 | -0.65 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -0.27 | -0.24 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | 0.09 | 0.12 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | 0.39 | 0.42 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | 0.68 | 0.71 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -0.46 | -0.44 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -0.26 | -0.23 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | 1.67 | 1.71 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | 0.43 | 0.44 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | 0.09 | 0.10 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | 0.19 | 0.20 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -0.11 | -0.09 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | 0.50 | 0.51 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -0.13 | -0.11 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | 0.67 | 0.69 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | 0.19 | 0.20 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -0.14 | -0.12 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | 1.09 | 1.13 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -0.24 | -0.20 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -0.38 | -0.34 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -0.07 | -0.03 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | 0.48 | 0.52 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | 0.34 | 0.40 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -1.06 | -0.99 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | 2.03 | 2.06 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | 0.72 | 0.77 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | 1.56 | 1.62 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | 1.52 | 1.61 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | 1.36 | 1.42 |
MD | 0.22 | 0.25 | |||||||
MAD | 0.57 | 0.57 | |||||||
RMSD | 0.76 | 0.78 |