Density functional: PW6B95
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 | -4.51 | -2.32 | -2.55 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.82 | -2.10 | -2.30 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.11 | -2.79 | -3.09 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -3.89 | -2.07 | -2.24 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.06 | -1.75 | -1.90 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.87 | -2.19 | -2.38 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.45 | -2.83 | -3.12 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.65 | -2.55 | -2.78 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -5.99 | -3.23 | -3.56 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -5.49 | -2.75 | -2.99 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -6.72 | -3.49 | -3.82 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -6.04 | -2.86 | -3.23 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.75 | -2.53 | -2.72 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -4.77 | -2.40 | -2.53 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -8.66 | -4.06 | -4.62 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.07 | -0.91 | -0.54 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.80 | -1.84 | -1.56 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.34 | -1.60 | -1.26 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.38 | -2.75 | -2.53 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.42 | -2.62 | -2.38 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -3.68 | -2.35 | -2.02 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.89 | -2.17 | -1.90 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.82 | -2.31 | -2.02 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -3.72 | -2.38 | -2.04 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -7.12 | -4.04 | -3.38 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -7.85 | -4.46 | -3.54 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -7.01 | -4.24 | -3.54 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -7.63 | -4.72 | -4.15 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -7.57 | -4.36 | -3.74 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -9.67 | -5.47 | -4.95 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -8.74 | -4.99 | -4.93 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -6.85 | -4.62 | -3.18 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -11.62 | -7.28 | -6.01 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -11.01 | -6.50 | -5.06 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -15.47 | -8.91 | -7.80 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -11.58 | -7.75 | -4.99 |
MD | -6.08 | -3.50 | -3.20 | |||||||
MAD | 6.08 | 3.50 | 3.20 | |||||||
RMSD | 6.78 | 3.94 | 3.50 |