Density functional: LC-ωhPBE
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 | -4.57 | -1.05 | -0.96 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.69 | -0.99 | -0.96 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -4.95 | -1.21 | -1.18 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -3.89 | -1.00 | -0.91 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.83 | -0.80 | -0.80 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.58 | -1.00 | -1.00 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.36 | -1.24 | -1.19 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.46 | -1.18 | -1.16 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -5.83 | -1.44 | -1.40 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -5.63 | -1.26 | -1.11 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -6.86 | -1.64 | -1.47 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -6.29 | -1.19 | -1.14 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.70 | -1.21 | -1.11 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -4.91 | -1.17 | -0.99 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -9.24 | -1.82 | -1.75 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.25 | -1.01 | -0.31 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.45 | -0.93 | -0.21 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.37 | -1.25 | -0.48 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -3.85 | -1.28 | -0.55 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.49 | -1.63 | -0.80 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -3.57 | -1.53 | -0.68 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -4.13 | -1.42 | -0.57 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.77 | -1.43 | -0.61 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -3.60 | -1.54 | -0.68 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -7.01 | -2.19 | -0.50 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -8.04 | -2.59 | -0.53 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -6.77 | -2.46 | -0.88 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -6.61 | -2.11 | -0.59 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -6.95 | -1.91 | -0.28 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -8.90 | -2.41 | -0.79 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -8.02 | -2.28 | -1.48 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -5.90 | -2.31 | 0.62 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -10.38 | -3.54 | -0.55 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -10.83 | -3.62 | -0.31 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -14.18 | -3.96 | -0.91 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -10.50 | -4.47 | 0.84 |
| MD | -5.84 | -1.78 | -0.76 | |||||||
| MAD | 5.84 | 1.78 | 0.84 | |||||||
| RMSD | 6.45 | 1.99 | 0.92 | |||||||