Density functional: MPWB1K
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 | -4.38 | -2.01 | -2.23 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.69 | -1.83 | -2.02 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -4.92 | -2.38 | -2.70 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -3.80 | -1.83 | -1.98 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.22 | -1.81 | -1.95 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.02 | -2.22 | -2.38 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.40 | -2.58 | -2.85 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.50 | -2.23 | -2.45 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -5.75 | -2.75 | -3.08 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -5.40 | -2.44 | -2.65 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -6.34 | -2.81 | -3.14 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -5.86 | -2.40 | -2.76 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.61 | -2.22 | -2.39 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -4.76 | -2.25 | -2.30 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -7.74 | -2.72 | -3.29 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.26 | -1.14 | -0.64 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.69 | -1.70 | -1.29 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.46 | -1.73 | -1.23 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.12 | -2.40 | -2.05 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.33 | -2.43 | -2.05 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -3.60 | -2.24 | -1.73 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.85 | -2.06 | -1.62 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.73 | -2.18 | -1.71 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -3.65 | -2.29 | -1.77 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -6.81 | -3.63 | -2.63 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -7.78 | -4.34 | -2.95 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -6.97 | -4.16 | -3.09 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -6.96 | -3.96 | -3.07 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -6.95 | -3.62 | -2.67 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -9.01 | -4.66 | -3.77 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -8.25 | -4.31 | -4.04 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -5.15 | -2.95 | -0.98 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -9.95 | -5.48 | -3.64 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -9.56 | -4.93 | -2.86 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -13.04 | -6.22 | -4.47 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -10.12 | -6.39 | -2.63 |
| MD | -5.68 | -2.98 | -2.47 | |||||||
| MAD | 5.68 | 2.98 | 2.47 | |||||||
| RMSD | 6.20 | 3.25 | 2.61 | |||||||