Density functional: B1LYP
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 | -7.67 | -2.93 | -1.93 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.92 | -2.28 | -1.60 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -8.43 | -3.37 | -2.38 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.39 | -2.49 | -1.65 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.56 | -1.83 | -1.38 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.72 | -2.26 | -1.70 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.93 | -3.38 | -2.35 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.12 | -2.72 | -1.92 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -9.70 | -3.78 | -2.67 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -9.41 | -3.54 | -2.25 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -11.76 | -4.73 | -3.15 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -11.02 | -4.15 | -2.83 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.58 | -2.90 | -1.93 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -8.01 | -3.04 | -1.89 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -16.56 | -6.57 | -4.58 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -3.46 | -3.16 | -1.80 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.47 | -3.44 | -1.72 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -5.35 | -3.84 | -2.18 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.72 | -4.29 | -2.31 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -9.15 | -5.30 | -3.08 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -7.18 | -4.44 | -2.46 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -8.61 | -4.97 | -2.79 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -7.67 | -4.53 | -2.53 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -7.21 | -4.45 | -2.45 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -14.91 | -8.52 | -4.36 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -15.00 | -7.88 | -2.92 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -12.94 | -7.27 | -3.49 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -13.63 | -7.67 | -3.87 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -14.53 | -7.86 | -3.73 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -17.50 | -8.94 | -4.57 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -14.18 | -6.57 | -3.86 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -15.85 | -11.20 | -4.84 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -22.64 | -13.63 | -6.46 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -23.96 | -14.51 | -6.66 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -29.37 | -15.86 | -7.88 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -26.58 | -18.82 | -7.60 |
| MD | -11.44 | -6.03 | -3.22 | |||||||
| MAD | 11.44 | 6.03 | 3.22 | |||||||
| RMSD | 13.02 | 7.29 | 3.62 | |||||||