Density functional: MN12L
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 | -0.98 | -0.12 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -1.69 | -0.96 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -1.21 | -0.33 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -1.35 | -0.58 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -1.80 | -1.20 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.36 | -1.57 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -1.72 | -0.61 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -2.21 | -1.27 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -1.86 | -0.72 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -1.20 | -0.03 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -0.98 | 0.30 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -0.50 | 0.76 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -1.94 | -0.94 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -1.70 | -0.58 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | 0.53 | 2.32 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | 0.36 | 0.63 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -0.36 | 0.22 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -0.26 | 0.28 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -0.94 | -0.03 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -0.24 | 0.71 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -0.97 | -0.12 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | 0.17 | 1.11 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -0.62 | 0.28 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -0.96 | -0.11 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | 0.48 | 2.40 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -1.06 | 1.09 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -1.42 | 0.43 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -1.17 | 0.67 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -0.04 | 1.92 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -0.92 | 1.61 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -3.34 | -1.28 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | 2.50 | 4.31 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -0.27 | 2.62 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | 1.20 | 4.20 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | 0.15 | 4.23 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | 1.56 | 5.10 |
MD | -0.75 | 0.69 | |||||||
MAD | 1.14 | 1.27 | |||||||
RMSD | 1.37 | 1.83 |