Density functional: M11
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | -0.97 | -0.47 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -1.53 | -1.09 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -1.23 | -0.73 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -1.19 | -0.73 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -1.63 | -1.26 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.11 | -1.60 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -1.66 | -0.99 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -2.02 | -1.43 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -1.81 | -1.13 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -1.13 | -0.44 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -1.12 | -0.38 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -0.72 | 0.01 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -1.70 | -1.08 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -1.52 | -0.85 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -0.27 | 0.77 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -0.92 | -0.77 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -0.93 | -0.60 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -1.56 | -1.25 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -1.59 | -1.06 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -1.60 | -1.05 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -2.29 | -1.78 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -1.18 | -0.63 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -1.98 | -1.45 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -2.31 | -1.81 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -1.83 | -0.67 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -1.43 | -0.17 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -3.06 | -1.93 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -2.57 | -1.45 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -1.62 | -0.44 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -2.51 | -0.93 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -3.67 | -2.35 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -1.23 | -0.18 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -3.77 | -2.03 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -2.22 | -0.44 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -4.53 | -2.02 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -4.01 | -1.90 |
| MD | -1.87 | -1.01 | |||||||
| MAD | 1.87 | 1.05 | |||||||
| RMSD | 2.09 | 1.21 | |||||||