Density functional: M06L
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) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | -3.08 | -2.75 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.21 | -2.90 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -3.68 | -3.36 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -2.91 | -2.59 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.92 | -2.65 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.68 | -3.31 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -4.23 | -3.76 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -3.97 | -3.55 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -4.54 | -4.07 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -3.63 | -3.15 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -4.38 | -3.90 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -3.85 | -3.36 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -3.73 | -3.29 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -3.52 | -3.02 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -5.29 | -4.61 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.27 | -2.17 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.93 | -2.73 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.27 | -3.07 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.31 | -3.97 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.60 | -4.26 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.44 | -4.10 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.90 | -3.55 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.23 | -3.88 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.53 | -4.19 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -6.90 | -6.16 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -6.42 | -5.62 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -6.93 | -6.20 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -7.43 | -6.70 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -6.79 | -6.05 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -8.48 | -7.40 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -8.04 | -7.10 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -8.38 | -7.80 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -12.33 | -11.29 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -10.93 | -9.89 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -15.07 | -13.49 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -14.43 | -13.27 |
| MD | -5.64 | -5.09 | |||||||
| MAD | 5.64 | 5.09 | |||||||
| RMSD | 6.47 | 5.84 | |||||||