Density functional: B97-1
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 | -6.05 | -2.71 | -2.39 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.78 | -2.25 | -2.01 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -6.71 | -3.10 | -2.86 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.08 | -2.37 | -2.05 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.64 | -1.77 | -1.59 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.61 | -2.26 | -2.01 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.02 | -3.17 | -2.81 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.78 | -2.76 | -2.44 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -7.82 | -3.67 | -3.32 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -7.40 | -3.32 | -2.83 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -9.31 | -4.34 | -3.83 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -8.59 | -3.75 | -3.38 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.07 | -2.86 | -2.44 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.27 | -2.92 | -2.33 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -13.06 | -5.97 | -5.42 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.95 | -2.86 | -1.84 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.89 | -3.57 | -2.47 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.53 | -3.61 | -2.44 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.77 | -4.46 | -3.27 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.62 | -5.03 | -3.69 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.12 | -4.38 | -3.03 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.11 | -4.68 | -3.34 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.43 | -4.40 | -3.09 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.09 | -4.34 | -2.98 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -12.53 | -8.39 | -5.69 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -12.78 | -8.27 | -5.03 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.14 | -7.60 | -5.00 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.05 | -8.20 | -5.71 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -12.56 | -8.21 | -5.57 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -14.89 | -9.39 | -6.50 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -12.05 | -7.05 | -5.34 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -13.88 | -11.06 | -6.71 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -20.04 | -14.25 | -9.53 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -20.76 | -14.69 | -9.57 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -24.90 | -16.10 | -10.94 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -24.19 | -19.67 | -11.80 |
| MD | -9.62 | -6.04 | -4.31 | |||||||
| MAD | 9.62 | 6.04 | 4.31 | |||||||
| RMSD | 11.10 | 7.41 | 5.03 | |||||||