Density functional: X3LYP
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 | -6.80 | -3.01 | -2.01 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.24 | -2.34 | -1.63 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.50 | -3.47 | -2.47 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.64 | -2.53 | -1.69 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.03 | -1.85 | -1.37 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.06 | -2.30 | -1.69 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.92 | -3.46 | -2.41 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.31 | -2.80 | -1.96 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.64 | -3.92 | -2.77 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.35 | -3.64 | -2.37 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -10.48 | -4.86 | -3.30 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -9.81 | -4.31 | -2.98 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.71 | -2.97 | -1.98 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.07 | -3.13 | -1.94 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -14.82 | -6.85 | -4.83 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -3.43 | -3.32 | -2.08 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.18 | -3.72 | -2.09 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -5.11 | -4.02 | -2.50 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.19 | -4.60 | -2.71 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -8.55 | -5.60 | -3.52 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.74 | -4.66 | -2.83 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -8.06 | -5.24 | -3.24 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -7.17 | -4.77 | -2.91 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.77 | -4.67 | -2.83 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -14.06 | -9.22 | -5.31 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -13.97 | -8.79 | -3.94 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -12.18 | -7.98 | -4.32 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.83 | -8.38 | -4.74 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -13.67 | -8.67 | -4.71 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -16.29 | -9.76 | -5.51 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -12.96 | -7.03 | -4.33 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -15.35 | -12.28 | -6.30 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -21.46 | -14.92 | -8.09 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -22.67 | -15.82 | -8.38 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -27.48 | -17.35 | -9.64 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -25.89 | -20.78 | -10.27 |
| MD | -10.59 | -6.47 | -3.77 | |||||||
| MAD | 10.59 | 6.47 | 3.77 | |||||||
| RMSD | 12.17 | 7.92 | 4.39 | |||||||