Density functional: PW1PW
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | -5.16 | -2.28 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.06 | -1.82 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.71 | -2.64 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.30 | -1.92 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.21 | -1.51 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -4.03 | -1.86 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -6.09 | -2.67 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.91 | -2.18 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.63 | -3.00 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.33 | -2.75 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -7.86 | -3.59 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.37 | -3.19 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.15 | -2.26 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.40 | -2.33 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.89 | -4.82 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.77 | -2.58 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.05 | -2.81 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.07 | -3.13 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.61 | -3.49 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.63 | -4.27 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.32 | -3.61 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.22 | -3.98 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.61 | -3.66 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.37 | -3.65 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.92 | -6.95 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -11.03 | -6.65 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.77 | -6.23 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -10.02 | -6.29 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -10.62 | -6.48 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -12.66 | -7.29 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -10.15 | -5.35 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.65 | -8.79 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -16.47 | -10.87 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -17.17 | -11.35 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -20.93 | -12.50 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -19.94 | -15.10 |
| MD | -8.17 | -4.83 | |||||||
| MAD | 8.17 | 4.83 | |||||||
| RMSD | 9.35 | 5.83 | |||||||