Density functional: B97-2
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 | -7.65 | -2.45 | -0.63 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.91 | -1.92 | -0.61 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -8.37 | -2.78 | -0.80 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.37 | -2.12 | -0.60 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.38 | -1.39 | -0.51 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.53 | -1.75 | -0.64 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.75 | -2.67 | -0.73 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.10 | -2.28 | -0.75 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -9.68 | -3.17 | -0.97 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -9.37 | -2.97 | -0.75 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -11.75 | -4.02 | -1.09 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -10.84 | -3.30 | -0.86 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.57 | -2.47 | -0.74 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.89 | -2.57 | -0.61 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -16.47 | -5.46 | -1.54 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.47 | -2.28 | -0.23 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.77 | -2.67 | -0.04 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.32 | -2.82 | -0.28 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.01 | -3.35 | -0.25 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -8.15 | -4.07 | -0.48 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.21 | -3.40 | -0.34 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.58 | -3.75 | -0.39 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.63 | -3.37 | -0.30 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.19 | -3.38 | -0.30 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -12.95 | -6.30 | -0.13 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -13.82 | -6.60 | 0.05 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.50 | -5.74 | -0.38 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.13 | -5.90 | -0.15 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -12.95 | -5.98 | 0.07 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -15.87 | -6.91 | -0.30 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -13.40 | -5.25 | -0.90 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -12.68 | -8.13 | 1.25 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -19.91 | -10.59 | 0.27 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -21.20 | -11.47 | 0.17 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -25.76 | -11.56 | 0.76 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -21.92 | -14.43 | 1.61 |
| MD | -10.42 | -4.70 | -0.34 | |||||||
| MAD | 10.42 | 4.70 | 0.57 | |||||||
| RMSD | 11.71 | 5.62 | 0.69 | |||||||