Density functional: B2PLYP
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 | -4.06 | -1.57 | -1.41 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.18 | -1.26 | -1.18 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -4.49 | -1.84 | -1.72 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -3.42 | -1.37 | -1.23 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.77 | -1.33 | -1.30 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.46 | -1.62 | -1.58 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -4.88 | -1.96 | -1.83 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -3.84 | -1.52 | -1.43 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -5.18 | -2.06 | -1.93 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -5.02 | -1.93 | -1.71 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -6.17 | -2.48 | -2.21 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -5.87 | -2.26 | -2.09 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.10 | -1.63 | -1.47 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -4.40 | -1.77 | -1.54 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -8.54 | -3.30 | -3.03 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.05 | -1.89 | -1.38 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.01 | -1.95 | -1.38 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.05 | -2.25 | -1.68 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.22 | -2.40 | -1.81 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.89 | -2.86 | -2.20 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -3.89 | -2.44 | -1.80 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -4.65 | -2.73 | -2.06 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.15 | -2.49 | -1.87 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -3.90 | -2.43 | -1.79 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -7.97 | -4.59 | -3.26 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -8.11 | -4.35 | -2.68 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -7.07 | -4.07 | -2.83 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -7.31 | -4.15 | -2.95 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -7.82 | -4.29 | -2.98 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -9.51 | -4.97 | -3.64 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -7.76 | -3.71 | -3.02 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -8.43 | -5.98 | -3.71 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -11.65 | -6.89 | -4.52 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -12.49 | -7.50 | -4.85 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -14.96 | -7.80 | -5.34 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -13.73 | -9.61 | -5.55 |
MD | -6.11 | -3.26 | -2.42 | |||||||
MAD | 6.11 | 3.26 | 2.42 | |||||||
RMSD | 6.88 | 3.84 | 2.68 |