Density functional: PWPB95
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 | -3.56 | -1.82 | -2.09 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.01 | -1.65 | -1.87 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -3.98 | -2.13 | -2.47 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -3.12 | -1.67 | -1.88 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.76 | -1.72 | -1.89 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.44 | -2.10 | -2.31 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -4.44 | -2.35 | -2.69 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -3.69 | -2.01 | -2.28 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -4.65 | -2.45 | -2.82 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -4.37 | -2.19 | -2.49 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -5.09 | -2.52 | -2.91 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -4.76 | -2.23 | -2.65 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -3.78 | -2.01 | -2.25 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -3.92 | -2.04 | -2.23 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -6.15 | -2.49 | -3.12 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.03 | -0.90 | -0.59 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.29 | -1.54 | -1.32 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.01 | -1.44 | -1.16 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -3.47 | -2.17 | -2.04 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -3.42 | -2.00 | -1.85 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -2.88 | -1.83 | -1.59 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.07 | -1.71 | -1.53 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.02 | -1.83 | -1.62 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -2.90 | -1.85 | -1.59 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -5.48 | -3.04 | -2.58 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -6.08 | -3.41 | -2.74 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -5.51 | -3.33 | -2.82 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -5.79 | -3.49 | -3.09 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -5.77 | -3.23 | -2.80 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -7.45 | -4.13 | -3.81 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -6.85 | -3.87 | -3.93 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -4.43 | -2.70 | -1.52 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -8.08 | -4.66 | -3.70 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -7.80 | -4.25 | -3.17 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -10.53 | -5.34 | -4.60 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -8.28 | -5.30 | -3.05 |
| MD | -4.63 | -2.59 | -2.42 | |||||||
| MAD | 4.63 | 2.59 | 2.42 | |||||||
| RMSD | 5.05 | 2.81 | 2.56 | |||||||