Density functional: mPWLYP
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 | -7.03 | -3.53 | -3.18 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.33 | -2.65 | -2.41 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.75 | -4.06 | -3.74 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.78 | -2.90 | -2.58 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.87 | -1.87 | -1.71 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.88 | -2.34 | -2.12 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.04 | -3.95 | -3.56 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.41 | -3.17 | -2.88 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.91 | -4.56 | -4.18 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.60 | -4.25 | -3.76 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -10.93 | -5.76 | -5.18 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -10.24 | -5.22 | -4.72 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.81 | -3.34 | -2.96 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.08 | -3.36 | -2.86 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -15.68 | -8.48 | -7.67 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -3.11 | -2.76 | -2.24 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.41 | -3.85 | -3.15 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.85 | -3.60 | -2.96 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.45 | -4.86 | -4.06 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -8.57 | -5.62 | -4.78 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.56 | -4.38 | -3.62 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -8.07 | -5.27 | -4.41 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -7.05 | -4.58 | -3.81 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.58 | -4.37 | -3.60 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -14.42 | -9.46 | -7.72 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -14.00 | -8.45 | -6.23 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -12.07 | -7.62 | -6.01 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -13.49 | -8.94 | -7.31 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -14.37 | -9.25 | -7.48 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -16.98 | -10.41 | -8.53 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -13.33 | -7.59 | -6.45 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -16.24 | -12.50 | -9.81 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -22.71 | -15.76 | -12.73 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -23.98 | -16.67 | -13.26 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -28.97 | -18.68 | -15.29 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -27.60 | -21.28 | -16.38 |
| MD | -10.92 | -6.81 | -5.65 | |||||||
| MAD | 10.92 | 6.81 | 5.65 | |||||||
| RMSD | 12.68 | 8.31 | 6.75 | |||||||