Density functional: PW91
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | -4.95 | -2.61 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.82 | -2.02 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.54 | -3.13 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.07 | -2.10 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.87 | -1.49 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.64 | -1.88 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.64 | -2.86 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.63 | -2.41 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.46 | -3.55 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.06 | -3.07 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -7.72 | -4.24 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.14 | -3.77 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.88 | -2.47 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -4.92 | -2.25 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -10.91 | -6.07 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.18 | -1.68 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.87 | -2.54 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.44 | -2.30 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.39 | -3.34 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.13 | -3.86 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.73 | -2.91 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.74 | -3.52 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.01 | -3.02 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.68 | -2.84 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.13 | -5.99 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.04 | -5.25 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -8.88 | -5.06 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.72 | -5.88 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -10.24 | -5.99 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -12.10 | -6.76 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -9.71 | -5.33 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -10.97 | -7.18 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -16.38 | -10.30 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -17.00 | -10.51 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -19.97 | -11.47 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -19.77 | -12.99 |
| MD | -7.76 | -4.52 | |||||||
| MAD | 7.76 | 4.52 | |||||||
| RMSD | 8.99 | 5.34 | |||||||