Density functional: OPBE
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 | -11.30 | -2.18 | 0.15 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -8.37 | -1.70 | 0.11 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -12.11 | -2.45 | 0.07 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -9.27 | -1.86 | 0.12 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -5.88 | -1.20 | 0.19 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -7.39 | -1.48 | 0.26 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -12.67 | -2.31 | 0.32 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -9.95 | -2.01 | 0.16 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -13.83 | -2.72 | 0.17 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -13.86 | -2.54 | 0.30 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -17.29 | -3.39 | 0.16 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -16.13 | -2.75 | 0.35 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -10.82 | -2.10 | 0.23 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -11.48 | -2.08 | 0.45 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -24.39 | -4.31 | 0.39 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | 0.39 | -0.08 | 2.02 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.30 | -1.14 | 1.86 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.07 | -0.59 | 2.27 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.31 | -1.69 | 2.02 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.63 | -1.52 | 2.56 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.55 | -1.08 | 2.55 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.97 | -1.23 | 2.63 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.39 | -1.07 | 2.60 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.61 | -1.09 | 2.55 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -12.37 | -2.12 | 4.94 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -15.59 | -3.01 | 4.51 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -10.43 | -2.01 | 4.34 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.07 | -2.64 | 4.21 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -13.69 | -2.52 | 4.54 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -17.87 | -3.32 | 4.55 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -16.14 | -3.30 | 2.35 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -8.85 | -2.10 | 8.00 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -18.23 | -3.90 | 8.36 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -20.76 | -4.15 | 8.54 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -27.01 | -4.98 | 9.47 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -14.28 | -3.56 | 13.85 |
| MD | -11.51 | -2.28 | 2.84 | |||||||
| MAD | 11.54 | 2.28 | 2.84 | |||||||
| RMSD | 12.92 | 2.52 | 4.31 | |||||||