Density functional: PKZB
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 | -3.27 | 4.31 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -2.35 | 3.30 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -3.19 | 4.86 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -2.80 | 3.52 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -1.66 | 2.37 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.15 | 2.93 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -3.44 | 5.17 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -2.85 | 3.87 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -3.82 | 5.43 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -4.21 | 5.20 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -5.06 | 6.67 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -4.52 | 6.35 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -3.31 | 4.12 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -3.70 | 4.52 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -6.76 | 9.89 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | 2.78 | 3.57 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | 0.43 | 4.38 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | 2.08 | 4.66 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -0.36 | 5.68 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | 0.75 | 7.02 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | 1.36 | 5.77 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | 0.68 | 6.53 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | 1.14 | 6.09 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | 1.41 | 5.84 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | 0.82 | 11.52 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -2.43 | 11.04 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | 0.43 | 9.77 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -0.22 | 10.22 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -0.88 | 10.72 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -2.19 | 12.34 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -3.31 | 8.80 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | 4.36 | 14.78 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | 0.93 | 17.70 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -0.81 | 18.28 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | 0.03 | 23.21 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | 5.48 | 22.73 |
MD | -1.13 | 8.14 | |||||||
MAD | 2.39 | 8.14 | |||||||
RMSD | 2.90 | 9.72 |