Density functional: B3PW91
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 | -7.28 | -2.09 | -1.53 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -5.70 | -1.74 | -1.38 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -7.97 | -2.46 | -1.95 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.08 | -1.83 | -1.34 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.38 | -1.44 | -1.20 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.49 | -1.77 | -1.46 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -8.50 | -2.46 | -1.89 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -6.85 | -2.08 | -1.65 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -9.20 | -2.76 | -2.17 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -8.89 | -2.46 | -1.71 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -11.00 | -3.31 | -2.39 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -10.31 | -2.85 | -2.09 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.23 | -2.13 | -1.56 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.54 | -2.16 | -1.37 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -15.21 | -4.49 | -3.21 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.12 | -1.68 | -0.77 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.23 | -2.00 | -0.79 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.91 | -2.13 | -1.06 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.37 | -2.61 | -1.26 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.45 | -3.13 | -1.72 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.67 | -2.54 | -1.28 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.89 | -2.80 | -1.39 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.10 | -2.55 | -1.28 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.73 | -2.58 | -1.30 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -11.79 | -4.69 | -1.81 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -12.28 | -4.50 | -0.74 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -10.37 | -4.10 | -1.42 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -10.92 | -4.42 | -1.71 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -11.66 | -4.36 | -1.40 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -14.49 | -5.15 | -2.03 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -12.54 | -4.29 | -2.46 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.21 | -6.09 | -1.35 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -17.70 | -7.87 | -2.66 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -18.59 | -8.26 | -2.42 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -23.83 | -9.15 | -3.46 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -18.84 | -10.29 | -1.82 |
| MD | -9.56 | -3.65 | -1.70 | |||||||
| MAD | 9.56 | 3.65 | 1.70 | |||||||
| RMSD | 10.67 | 4.25 | 1.80 | |||||||