Density functional: DSD-BLYP
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 | -2.86 | -1.25 | -0.89 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -2.28 | -1.03 | -0.79 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -3.17 | -1.45 | -1.08 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -2.45 | -1.12 | -0.82 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.26 | -1.31 | -1.16 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.80 | -1.60 | -1.40 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -3.58 | -1.68 | -1.31 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -2.77 | -1.25 | -0.97 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -3.66 | -1.64 | -1.23 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -3.56 | -1.57 | -1.11 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -4.28 | -1.89 | -1.32 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -4.14 | -1.81 | -1.33 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -2.97 | -1.37 | -1.02 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -3.27 | -1.57 | -1.16 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -5.79 | -2.39 | -1.66 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.65 | -1.56 | -1.05 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.19 | -1.52 | -0.89 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.34 | -1.84 | -1.23 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -3.06 | -1.89 | -1.18 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -3.47 | -2.18 | -1.36 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -2.83 | -1.91 | -1.19 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.34 | -2.12 | -1.32 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.03 | -1.97 | -1.25 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -2.83 | -1.91 | -1.17 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -5.64 | -3.48 | -2.00 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -5.89 | -3.54 | -1.79 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -5.19 | -3.29 | -1.94 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -5.17 | -3.14 | -1.78 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -5.54 | -3.28 | -1.81 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -6.87 | -3.95 | -2.40 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -5.66 | -3.03 | -2.08 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -5.85 | -4.33 | -2.02 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -7.80 | -4.77 | -2.18 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -8.49 | -5.34 | -2.52 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -10.01 | -5.41 | -2.55 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -9.12 | -6.57 | -2.53 |
| MD | -4.33 | -2.50 | -1.49 | |||||||
| MAD | 4.33 | 2.50 | 1.49 | |||||||
| RMSD | 4.80 | 2.85 | 1.57 | |||||||