Density functional: RPBE
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 | -8.67 | -2.82 | -0.60 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -6.54 | -2.27 | -0.46 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -9.43 | -3.24 | -0.66 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -7.14 | -2.39 | -0.50 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.71 | -1.73 | -0.34 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.92 | -2.15 | -0.41 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -9.84 | -3.19 | -0.60 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.83 | -2.74 | -0.58 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -10.81 | -3.68 | -0.75 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -10.59 | -3.30 | -0.67 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -13.33 | -4.39 | -0.90 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -12.45 | -3.84 | -0.85 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -8.38 | -2.78 | -0.55 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -8.78 | -2.74 | -0.39 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -18.88 | -5.97 | -1.22 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.87 | -2.21 | -0.02 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.26 | -3.29 | -0.40 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.92 | -3.03 | -0.14 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.70 | -4.15 | -0.55 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -8.31 | -4.44 | -0.34 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.96 | -3.81 | -0.21 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.73 | -4.09 | -0.35 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.56 | -3.85 | -0.24 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.97 | -3.79 | -0.20 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -13.93 | -7.40 | -0.71 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -14.90 | -6.83 | -0.67 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.73 | -6.38 | -0.64 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -13.49 | -7.52 | -1.02 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -14.57 | -7.46 | -0.97 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -17.79 | -8.45 | -1.15 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -14.73 | -6.51 | -1.12 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -14.09 | -9.86 | -0.29 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -21.75 | -12.66 | -0.89 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -23.39 | -12.80 | -0.90 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -28.97 | -14.92 | -0.96 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -23.69 | -16.97 | -0.72 |
| MD | -11.38 | -5.49 | -0.61 | |||||||
| MAD | 11.38 | 5.49 | 0.61 | |||||||
| RMSD | 12.90 | 6.64 | 0.68 | |||||||