Density functional: B1B95
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 | -5.67 | -1.58 | -1.54 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.64 | -1.48 | -1.52 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -6.29 | -1.91 | -1.97 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.85 | -1.49 | -1.43 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.76 | -1.39 | -1.45 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.70 | -1.69 | -1.77 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -6.78 | -1.97 | -2.02 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.62 | -1.80 | -1.85 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -7.30 | -2.17 | -2.24 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.91 | -1.86 | -1.75 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -8.28 | -2.21 | -2.11 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.67 | -1.73 | -1.78 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.79 | -1.75 | -1.69 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.90 | -1.66 | -1.43 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.53 | -1.88 | -1.95 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -0.38 | -0.20 | 0.77 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.65 | -0.97 | -0.00 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -1.87 | -0.65 | 0.38 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.41 | -1.49 | -0.55 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.43 | -1.18 | -0.11 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -3.34 | -1.07 | 0.05 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.86 | -0.80 | 0.30 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.58 | -0.96 | 0.11 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -3.39 | -1.12 | 0.02 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -6.82 | -1.47 | 0.77 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -7.85 | -2.03 | 0.89 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -6.59 | -1.92 | 0.27 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -7.25 | -2.23 | -0.23 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -7.33 | -1.73 | 0.44 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -9.78 | -2.55 | -0.41 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -9.46 | -2.92 | -1.95 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -4.48 | -0.77 | 3.29 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -10.38 | -2.87 | 1.18 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -10.06 | -2.24 | 2.28 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -14.45 | -3.03 | 1.01 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -8.86 | -2.69 | 4.65 |
| MD | -6.28 | -1.71 | -0.37 | |||||||
| MAD | 6.28 | 1.71 | 1.28 | |||||||
| RMSD | 6.87 | 1.83 | 1.62 | |||||||