Density functional: BP86
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 | -6.38 | -1.16 | -0.93 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.00 | -1.02 | -0.89 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.08 | -1.52 | -1.38 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.29 | -1.01 | -0.77 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.80 | -0.84 | -0.76 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.80 | -1.05 | -0.94 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.43 | -1.34 | -1.13 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.03 | -1.23 | -1.06 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.18 | -1.69 | -1.49 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -7.78 | -1.32 | -0.94 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -9.71 | -1.97 | -1.56 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -9.09 | -1.58 | -1.29 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.32 | -1.19 | -0.90 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.45 | -1.04 | -0.53 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -13.63 | -2.84 | -2.29 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.55 | -1.09 | -0.16 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.66 | -1.43 | -0.30 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.16 | -1.35 | -0.33 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.59 | -1.83 | -0.63 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.48 | -2.13 | -0.93 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.83 | -1.65 | -0.49 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.94 | -1.80 | -0.58 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.18 | -1.59 | -0.44 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.85 | -1.65 | -0.47 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.28 | -3.15 | -0.51 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.16 | -2.41 | 1.17 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -8.74 | -2.46 | 0.10 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.69 | -3.18 | -0.67 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -10.37 | -3.06 | -0.33 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -12.81 | -3.46 | -0.67 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -11.10 | -2.81 | -1.32 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -10.49 | -5.43 | -0.74 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -16.23 | -6.42 | -1.49 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -16.81 | -6.52 | -1.01 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -21.79 | -7.10 | -1.90 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -17.37 | -8.92 | -0.41 |
| MD | -8.45 | -2.51 | -0.81 | |||||||
| MAD | 8.45 | 2.51 | 0.88 | |||||||
| RMSD | 9.51 | 3.17 | 1.00 | |||||||