Density functional: MPW2PLYP
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 | -3.63 | -1.85 | -1.88 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -2.85 | -1.46 | -1.51 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -4.05 | -2.15 | -2.23 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -3.06 | -1.58 | -1.60 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.55 | -1.49 | -1.55 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.18 | -1.83 | -1.90 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -4.41 | -2.29 | -2.36 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -3.46 | -1.76 | -1.83 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -4.68 | -2.43 | -2.52 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -4.52 | -2.30 | -2.30 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -5.57 | -2.92 | -2.96 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -5.30 | -2.71 | -2.79 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -3.69 | -1.89 | -1.92 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -4.00 | -2.10 | -2.05 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -7.74 | -3.98 | -4.11 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.54 | -2.43 | -2.13 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.23 | -2.48 | -2.20 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.44 | -2.87 | -2.57 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.33 | -3.03 | -2.77 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -5.11 | -3.66 | -3.37 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.19 | -3.15 | -2.82 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -4.89 | -3.52 | -3.21 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.42 | -3.23 | -2.92 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.20 | -3.15 | -2.81 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -8.48 | -6.05 | -5.38 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -8.49 | -5.82 | -4.90 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -7.60 | -5.44 | -4.77 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -7.69 | -5.39 | -4.82 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -8.18 | -5.64 | -5.00 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -9.73 | -6.43 | -5.80 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -7.57 | -4.60 | -4.37 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -9.48 | -7.75 | -6.51 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -12.41 | -8.99 | -7.79 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -13.25 | -9.69 | -8.30 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -15.46 | -10.28 | -9.12 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -15.63 | -12.70 | -10.41 |
| MD | -6.19 | -4.14 | -3.76 | |||||||
| MAD | 6.19 | 4.14 | 3.76 | |||||||
| RMSD | 7.11 | 4.97 | 4.38 | |||||||