Density functional: revPBE
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 | -8.68 | -2.31 | -1.58 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -6.60 | -1.83 | -1.31 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -9.45 | -2.64 | -1.94 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -7.17 | -1.99 | -1.34 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.78 | -1.32 | -0.94 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -6.00 | -1.63 | -1.15 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -9.89 | -2.55 | -1.79 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.90 | -2.18 | -1.56 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -10.84 | -2.97 | -2.15 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -10.59 | -2.73 | -1.77 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -13.27 | -3.71 | -2.55 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -12.42 | -3.12 | -2.22 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -8.42 | -2.28 | -1.51 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -8.79 | -2.29 | -1.31 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -18.69 | -5.02 | -3.60 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.57 | -1.67 | -0.33 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -4.88 | -2.56 | -0.96 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.63 | -2.25 | -0.64 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -7.33 | -3.20 | -1.40 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -8.00 | -3.41 | -1.42 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.69 | -2.80 | -0.90 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -7.40 | -3.08 | -1.13 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.28 | -2.82 | -0.94 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.72 | -2.81 | -0.89 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -13.16 | -5.63 | -1.89 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -14.07 | -5.47 | -1.03 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -11.09 | -4.72 | -1.25 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -12.71 | -5.74 | -2.23 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -13.73 | -5.71 | -2.00 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -16.97 | -6.55 | -2.58 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -14.42 | -5.03 | -2.59 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -12.79 | -7.89 | -1.94 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -20.46 | -10.00 | -3.41 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -21.91 | -10.53 | -3.35 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -27.67 | -11.53 | -4.29 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -21.47 | -13.60 | -3.08 |
| MD | -10.96 | -4.32 | -1.80 | |||||||
| MAD | 10.96 | 4.32 | 1.80 | |||||||
| RMSD | 12.34 | 5.24 | 2.01 | |||||||