Density functional: revTPSSh
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 | -5.69 | -2.21 | -1.88 |
2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.65 | -1.97 | -1.77 |
3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -6.09 | -2.40 | -2.11 |
4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.89 | -2.02 | -1.73 |
5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.70 | -1.69 | -1.56 |
6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.68 | -2.13 | -1.96 |
7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -6.61 | -2.53 | -2.21 |
8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.65 | -2.40 | -2.16 |
9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -7.15 | -2.81 | -2.48 |
10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.95 | -2.62 | -2.17 |
11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -8.23 | -3.08 | -2.55 |
12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.71 | -2.69 | -2.27 |
13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.88 | -2.42 | -2.09 |
14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.91 | -2.19 | -1.77 |
15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.75 | -3.47 | -2.84 |
16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.31 | -1.02 | -0.30 |
17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.70 | -2.17 | -1.31 |
18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.92 | -1.74 | -0.90 |
19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.48 | -2.90 | -1.97 |
20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -5.48 | -2.58 | -1.55 |
21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.53 | -2.42 | -1.45 |
22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.15 | -2.40 | -1.36 |
23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.80 | -2.40 | -1.44 |
24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.45 | -2.31 | -1.34 |
25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -8.91 | -4.03 | -1.98 |
26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.54 | -5.06 | -2.55 |
27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -8.66 | -4.28 | -2.39 |
28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.42 | -4.90 | -3.02 |
29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -9.63 | -4.57 | -2.53 |
30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -11.84 | -5.33 | -3.24 |
31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -10.71 | -4.99 | -3.80 |
32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -8.23 | -4.57 | -1.26 |
33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -14.06 | -7.17 | -3.58 |
34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -13.98 | -6.75 | -2.78 |
35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -18.02 | -7.79 | -3.90 |
36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -15.00 | -8.81 | -2.85 |
MD | -7.54 | -3.47 | -2.14 | |||||||
MAD | 7.54 | 3.47 | 2.14 | |||||||
RMSD | 8.37 | 3.92 | 2.28 |