Density functional: DSD-PBEP86
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | -2.18 | -0.61 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -1.79 | -0.60 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -2.44 | -0.76 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -1.89 | -0.59 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -1.92 | -1.04 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.37 | -1.26 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -2.82 | -1.01 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -2.19 | -0.76 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -2.83 | -0.88 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -2.74 | -0.79 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -3.22 | -0.84 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -3.15 | -0.90 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -2.33 | -0.78 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -2.58 | -0.91 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -4.21 | -0.89 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.52 | -1.11 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -1.89 | -0.91 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.07 | -1.25 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -2.58 | -1.14 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -2.86 | -1.24 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -2.41 | -1.18 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -2.76 | -1.23 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -2.55 | -1.21 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -2.41 | -1.16 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -4.72 | -1.95 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -4.92 | -1.85 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -4.44 | -2.01 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -4.37 | -1.80 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -4.65 | -1.83 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -5.72 | -2.28 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -4.68 | -1.89 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -5.02 | -2.19 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -6.46 | -2.22 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -6.99 | -2.46 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -8.09 | -2.39 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -7.88 | -3.06 |
| MD | -3.55 | -1.36 | |||||||
| MAD | 3.55 | 1.36 | |||||||
| RMSD | 3.95 | 1.50 | |||||||