Density functional: BLYP
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 | -6.55 | -2.83 | -2.35 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.09 | -2.22 | -1.93 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.15 | -3.20 | -2.73 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.48 | -2.41 | -2.00 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.82 | -1.66 | -1.49 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.82 | -2.09 | -1.87 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.57 | -3.20 | -2.73 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.12 | -2.65 | -2.31 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.28 | -3.63 | -3.12 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.07 | -3.45 | -2.83 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -10.04 | -4.52 | -3.73 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -9.29 | -3.90 | -3.29 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.54 | -2.84 | -2.39 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.91 | -2.95 | -2.40 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -14.16 | -6.33 | -5.36 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -3.73 | -3.46 | -2.69 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.92 | -3.30 | -2.34 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -5.34 | -4.11 | -3.20 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.87 | -4.14 | -3.08 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -8.62 | -5.56 | -4.37 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -7.02 | -4.80 | -3.75 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -8.14 | -5.23 | -4.07 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -7.36 | -4.84 | -3.78 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -7.05 | -4.82 | -3.76 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -13.83 | -8.69 | -6.45 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -14.05 | -8.30 | -5.59 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -12.40 | -7.81 | -5.81 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.26 | -7.47 | -5.42 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -13.04 | -7.70 | -5.46 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -15.65 | -8.77 | -6.44 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -12.50 | -6.41 | -5.06 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -14.68 | -10.89 | -7.27 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -20.48 | -13.23 | -9.27 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -21.66 | -14.06 | -9.65 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -26.27 | -15.44 | -11.16 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -24.66 | -18.28 | -11.90 |
MD | -10.29 | -5.98 | -4.47 | |||||||
MAD | 10.29 | 5.98 | 4.47 | |||||||
RMSD | 11.75 | 7.18 | 5.17 |