Density functional: BPBE
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 | -7.92 | -1.59 | -0.95 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -6.14 | -1.32 | -0.92 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -8.64 | -1.89 | -1.34 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.58 | -1.41 | -0.83 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.52 | -0.93 | -0.68 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.68 | -1.13 | -0.81 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -9.12 | -1.75 | -1.12 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.37 | -1.57 | -1.08 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -9.95 | -2.10 | -1.43 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -9.63 | -1.83 | -0.93 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -11.96 | -2.59 | -1.53 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -11.22 | -2.10 | -1.26 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -7.76 | -1.58 | -0.90 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -7.99 | -1.48 | -0.53 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -16.61 | -3.43 | -2.07 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.14 | -0.70 | 0.50 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.94 | -1.32 | 0.24 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.07 | -0.99 | 0.39 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -6.21 | -1.73 | -0.02 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -7.00 | -1.82 | -0.05 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -5.01 | -1.28 | 0.32 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -6.41 | -1.48 | 0.27 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.52 | -1.27 | 0.34 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -5.06 | -1.32 | 0.32 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -11.05 | -2.64 | 1.06 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -11.54 | -2.49 | 2.49 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.36 | -2.02 | 1.49 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -10.55 | -2.86 | 0.62 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -11.33 | -2.70 | 1.12 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -14.32 | -3.27 | 0.76 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -12.82 | -2.92 | -0.63 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -9.91 | -4.16 | 2.06 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -17.01 | -5.51 | 1.23 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -17.87 | -5.84 | 1.75 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -23.58 | -6.20 | 1.11 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -16.70 | -7.16 | 3.97 |
| MD | -9.46 | -2.40 | 0.08 | |||||||
| MAD | 9.46 | 2.40 | 1.03 | |||||||
| RMSD | 10.54 | 2.85 | 1.28 | |||||||