Density functional: SCAN
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 | -1.49 | -0.56 | -0.40 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -1.09 | -0.35 | -0.24 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -1.58 | -0.65 | -0.47 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -1.23 | -0.43 | -0.30 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -0.80 | -0.21 | -0.13 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -1.05 | -0.29 | -0.18 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -1.68 | -0.54 | -0.36 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -1.36 | -0.42 | -0.28 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -1.90 | -0.72 | -0.53 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -1.97 | -0.74 | -0.56 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -2.38 | -1.02 | -0.77 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -2.18 | -0.85 | -0.61 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -1.54 | -0.53 | -0.38 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -1.75 | -0.58 | -0.47 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -3.35 | -1.48 | -1.11 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.39 | -1.17 | -1.15 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -1.09 | -0.57 | -0.47 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -1.69 | -1.20 | -1.15 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -1.58 | -0.76 | -0.61 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -2.58 | -1.66 | -1.52 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -2.04 | -1.26 | -1.18 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -2.44 | -1.54 | -1.41 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -2.16 | -1.32 | -1.22 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -2.06 | -1.26 | -1.18 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -4.26 | -2.54 | -2.29 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -3.99 | -1.95 | -1.74 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -3.70 | -2.02 | -1.87 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -3.15 | -1.56 | -1.31 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -3.65 | -1.90 | -1.63 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -4.29 | -1.98 | -1.70 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -3.14 | -1.23 | -0.98 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -4.49 | -2.99 | -2.74 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -6.04 | -3.57 | -3.16 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -6.76 | -4.16 | -3.72 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -7.28 | -3.76 | -3.20 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -8.17 | -5.44 | -4.97 |
| MD | -2.81 | -1.48 | -1.28 | |||||||
| MAD | 2.81 | 1.48 | 1.28 | |||||||
| RMSD | 3.35 | 1.90 | 1.68 | |||||||