Density functional: revTPSS0
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 | -5.57 | -2.34 | -2.04 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.54 | -2.06 | -1.86 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.95 | -2.54 | -2.28 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.79 | -2.13 | -1.85 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.60 | -1.74 | -1.60 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.55 | -2.19 | -2.00 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -6.47 | -2.69 | -2.37 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.52 | -2.51 | -2.26 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -7.00 | -2.98 | -2.66 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.82 | -2.79 | -2.37 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -8.09 | -3.31 | -2.83 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.54 | -2.90 | -2.50 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.76 | -2.54 | -2.22 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.85 | -2.39 | -1.97 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.60 | -3.91 | -3.30 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.67 | -1.36 | -0.67 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.65 | -2.21 | -1.38 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.21 | -2.07 | -1.26 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.38 | -2.98 | -2.06 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -5.71 | -3.00 | -2.00 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.77 | -2.77 | -1.82 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.37 | -2.79 | -1.79 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.02 | -2.76 | -1.81 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.71 | -2.69 | -1.73 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -9.15 | -4.57 | -2.55 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.75 | -5.58 | -3.10 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -8.95 | -4.81 | -2.92 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.28 | -5.04 | -3.17 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -9.54 | -4.79 | -2.77 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -11.73 | -5.62 | -3.55 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -10.50 | -5.16 | -3.95 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -8.42 | -4.93 | -1.72 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -14.01 | -7.54 | -3.99 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -14.08 | -7.28 | -3.41 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -18.01 | -8.43 | -4.56 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -15.17 | -9.26 | -3.40 |
MD | -7.55 | -3.74 | -2.44 | |||||||
MAD | 7.55 | 3.74 | 2.44 | |||||||
RMSD | 8.37 | 4.21 | 2.57 |