Density functional: MN12SX
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 | -2.61 | -1.53 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -2.47 | -1.59 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -2.79 | -1.69 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -2.45 | -1.51 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.15 | -1.44 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.79 | -1.87 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -3.21 | -1.87 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -3.10 | -1.99 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -3.56 | -2.18 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -3.28 | -1.86 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -3.75 | -2.16 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -3.29 | -1.73 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -3.14 | -1.95 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -3.21 | -1.88 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -4.29 | -2.07 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.22 | -0.91 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.35 | -1.65 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.03 | -1.39 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -3.27 | -2.19 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -3.01 | -1.85 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -2.89 | -1.90 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -2.79 | -1.65 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -2.84 | -1.77 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -2.86 | -1.86 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -5.10 | -2.84 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -6.23 | -3.68 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -5.52 | -3.39 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -5.80 | -3.67 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -5.59 | -3.29 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -6.89 | -3.98 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -6.47 | -4.11 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -4.85 | -2.70 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -8.60 | -5.22 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -8.62 | -5.08 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -9.44 | -4.73 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -10.65 | -6.58 |
MD | -4.25 | -2.55 | |||||||
MAD | 4.25 | 2.55 | |||||||
RMSD | 4.81 | 2.85 |