Density functional: MPW1B95
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 | -4.56 | -1.98 | -2.38 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.78 | -1.77 | -2.09 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.11 | -2.36 | -2.86 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -3.92 | -1.79 | -2.08 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.18 | -1.65 | -1.89 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.97 | -2.02 | -2.32 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.53 | -2.48 | -2.95 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.61 | -2.16 | -2.53 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -5.96 | -2.71 | -3.25 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -5.59 | -2.38 | -2.80 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -6.65 | -2.83 | -3.40 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -6.14 | -2.40 | -3.01 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.72 | -2.13 | -2.47 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -4.82 | -2.09 | -2.33 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -8.28 | -2.85 | -3.77 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -0.91 | -0.76 | -0.30 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.66 | -1.57 | -1.26 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.14 | -1.33 | -0.92 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.12 | -2.24 | -2.04 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.18 | -2.10 | -1.88 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -3.34 | -1.85 | -1.47 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.68 | -1.72 | -1.45 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.50 | -1.80 | -1.47 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -3.39 | -1.90 | -1.50 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -6.65 | -3.17 | -2.45 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -7.50 | -3.71 | -2.64 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -6.58 | -3.51 | -2.69 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -6.99 | -3.70 | -3.08 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -7.00 | -3.36 | -2.69 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -9.05 | -4.31 | -3.77 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -8.33 | -4.05 | -4.08 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -5.06 | -2.62 | -0.90 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -10.07 | -5.18 | -3.75 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -9.69 | -4.62 | -2.98 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -13.29 | -5.85 | -4.69 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -10.02 | -5.89 | -2.56 |
| MD | -5.69 | -2.75 | -2.46 | |||||||
| MAD | 5.69 | 2.75 | 2.46 | |||||||
| RMSD | 6.24 | 3.00 | 2.64 | |||||||