Density functional: B98
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 | -6.55 | -2.66 | -2.08 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.15 | -2.20 | -1.78 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.22 | -3.03 | -2.50 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.49 | -2.34 | -1.80 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.90 | -1.72 | -1.41 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.93 | -2.18 | -1.78 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.58 | -3.09 | -2.46 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.21 | -2.69 | -2.16 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -8.40 | -3.58 | -2.91 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.01 | -3.27 | -2.46 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -10.05 | -4.27 | -3.34 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -9.29 | -3.66 | -2.94 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.55 | -2.81 | -2.15 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.78 | -2.90 | -2.04 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -14.07 | -5.83 | -4.73 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.91 | -2.80 | -1.52 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.94 | -3.40 | -1.95 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.59 | -3.52 | -2.02 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.94 | -4.27 | -2.65 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.90 | -4.88 | -3.06 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.28 | -4.26 | -2.50 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.37 | -4.55 | -2.75 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.64 | -4.28 | -2.55 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.26 | -4.23 | -2.46 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -12.86 | -8.06 | -4.53 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -13.23 | -7.98 | -3.84 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.44 | -7.32 | -4.01 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.28 | -7.79 | -4.53 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -12.86 | -7.80 | -4.35 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -15.38 | -8.97 | -5.20 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -12.60 | -6.75 | -4.48 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -13.83 | -10.55 | -4.96 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -20.34 | -13.61 | -7.45 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -21.16 | -14.10 | -7.45 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -25.57 | -15.33 | -8.54 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -23.99 | -18.73 | -8.76 |
| MD | -9.99 | -5.82 | -3.50 | |||||||
| MAD | 9.99 | 5.82 | 3.50 | |||||||
| RMSD | 11.43 | 7.10 | 3.99 | |||||||