Density functional: B3P86
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 | -2.11 | -1.88 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.75 | -1.75 | -1.58 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -6.66 | -2.49 | -2.33 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -5.05 | -1.81 | -1.57 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.71 | -1.47 | -1.34 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.65 | -1.81 | -1.63 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -7.10 | -2.50 | -2.23 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -5.74 | -2.10 | -1.88 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -7.70 | -2.82 | -2.58 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -7.39 | -2.49 | -2.12 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -9.15 | -3.32 | -2.95 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -8.60 | -2.95 | -2.63 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -6.02 | -2.13 | -1.82 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -6.27 | -2.13 | -1.64 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -12.70 | -4.62 | -4.07 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.34 | -1.94 | -1.31 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.94 | -2.20 | -1.41 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.85 | -2.43 | -1.69 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.74 | -2.84 | -1.95 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.84 | -3.52 | -2.63 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.34 | -2.87 | -2.00 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.37 | -3.20 | -2.29 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.68 | -2.91 | -2.04 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.39 | -2.91 | -2.02 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.95 | -5.41 | -3.41 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.99 | -4.89 | -2.23 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.58 | -4.64 | -2.68 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -10.01 | -4.95 | -3.04 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -10.67 | -4.99 | -2.93 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -13.00 | -5.72 | -3.55 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -10.97 | -4.59 | -3.34 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.08 | -7.00 | -3.74 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -16.57 | -8.89 | -5.30 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -17.32 | -9.25 | -5.27 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -21.75 | -10.34 | -6.38 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -18.80 | -11.92 | -5.86 |
| MD | -8.58 | -4.00 | -2.70 | |||||||
| MAD | 8.58 | 4.00 | 2.70 | |||||||
| RMSD | 9.66 | 4.74 | 2.99 | |||||||