Density functional: rPW86PBE
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 | -6.24 | -3.07 | -2.69 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.92 | -2.50 | -2.23 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -6.96 | -3.62 | -3.25 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.19 | -2.59 | -2.24 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.69 | -1.88 | -1.69 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.63 | -2.33 | -2.10 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.27 | -3.56 | -3.14 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.94 | -3.00 | -2.68 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.04 | -4.10 | -3.67 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -7.56 | -3.61 | -3.09 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -9.58 | -4.90 | -4.26 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -8.95 | -4.42 | -3.85 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.16 | -3.01 | -2.61 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.26 | -2.88 | -2.38 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -13.51 | -7.04 | -6.09 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -3.08 | -2.73 | -2.30 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.99 | -3.56 | -2.92 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.70 | -3.53 | -2.99 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.87 | -4.51 | -3.76 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.97 | -5.26 | -4.49 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.32 | -4.29 | -3.63 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.40 | -4.83 | -4.05 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.66 | -4.39 | -3.71 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.35 | -4.31 | -3.64 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -13.07 | -8.51 | -6.96 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -12.28 | -7.19 | -5.20 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.10 | -6.99 | -5.57 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.34 | -8.16 | -6.69 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -12.87 | -8.19 | -6.58 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -15.21 | -9.19 | -7.47 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -12.26 | -7.02 | -5.94 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -14.85 | -11.39 | -8.99 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -20.83 | -14.46 | -11.71 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -21.44 | -14.73 | -11.63 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -26.45 | -17.04 | -13.93 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -25.40 | -19.52 | -15.20 |
| MD | -9.93 | -6.18 | -5.09 | |||||||
| MAD | 9.93 | 6.18 | 5.09 | |||||||
| RMSD | 11.50 | 7.52 | 6.09 | |||||||