Density functional: MPW1KCIS
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 | -6.53 | -1.69 | -0.49 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.95 | -1.23 | -0.41 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.21 | -2.02 | -0.77 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.35 | -1.40 | -0.39 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.60 | -0.82 | -0.27 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.55 | -1.03 | -0.35 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.39 | -1.74 | -0.51 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.94 | -1.45 | -0.49 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.34 | -2.29 | -0.90 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.02 | -2.07 | -0.56 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -10.20 | -3.02 | -1.09 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -9.40 | -2.39 | -0.82 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.36 | -1.62 | -0.47 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.61 | -1.67 | -0.29 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -14.54 | -4.31 | -1.83 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.94 | -1.77 | -0.09 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.02 | -2.07 | 0.00 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.46 | -2.07 | -0.05 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.91 | -2.52 | -0.15 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.91 | -3.12 | -0.41 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.04 | -2.43 | -0.03 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.43 | -2.86 | -0.27 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.43 | -2.41 | -0.01 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.03 | -2.41 | 0.00 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -11.14 | -4.96 | -0.09 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -11.69 | -4.98 | 0.60 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.65 | -4.29 | 0.07 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -10.36 | -4.57 | -0.08 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -11.22 | -4.73 | 0.06 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -13.68 | -5.35 | -0.20 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -11.32 | -3.73 | -0.54 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.02 | -6.79 | 0.82 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -17.43 | -8.76 | -0.22 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -18.73 | -9.69 | -0.43 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -22.29 | -9.08 | 0.40 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -19.39 | -12.43 | 0.76 |
| MD | -8.92 | -3.61 | -0.26 | |||||||
| MAD | 8.92 | 3.61 | 0.41 | |||||||
| RMSD | 10.11 | 4.49 | 0.56 | |||||||