Density functional: OLYP
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 | -11.52 | -2.95 | -0.46 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -8.47 | -2.25 | -0.28 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -12.40 | -3.38 | -0.59 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -9.44 | -2.45 | -0.35 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -5.95 | -1.63 | -0.11 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -7.48 | -2.03 | -0.13 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -12.90 | -3.20 | -0.35 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -10.09 | -2.69 | -0.33 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -14.14 | -3.77 | -0.59 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -14.15 | -3.46 | -0.48 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -17.82 | -4.67 | -0.87 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -16.61 | -4.01 | -0.66 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -11.01 | -2.81 | -0.33 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -11.74 | -2.78 | -0.20 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -25.46 | -6.39 | -1.31 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.11 | -1.80 | 0.38 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.62 | -2.73 | 0.30 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.65 | -2.58 | 0.40 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -8.72 | -3.56 | 0.25 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -9.45 | -4.03 | 0.28 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.20 | -3.31 | 0.47 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -8.80 | -3.68 | 0.32 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -7.08 | -3.38 | 0.46 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.23 | -3.29 | 0.50 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -15.69 | -6.37 | 0.81 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -18.07 | -6.13 | 1.08 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -13.05 | -5.50 | 0.88 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -14.95 | -6.31 | 0.63 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -16.67 | -6.29 | 0.77 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -20.93 | -7.33 | 0.59 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -17.73 | -5.82 | 0.02 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -14.10 | -7.95 | 2.07 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -23.69 | -10.61 | 1.84 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -26.59 | -10.88 | 1.68 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -32.98 | -12.85 | 2.04 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -23.14 | -13.43 | 3.73 |
MD | -13.43 | -4.90 | 0.35 | |||||||
MAD | 13.43 | 4.90 | 0.74 | |||||||
RMSD | 15.10 | 5.73 | 1.03 |