Density functional: B2GPPLYP
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 | -3.12 | -1.39 | -1.21 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -2.47 | -1.13 | -1.03 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -3.46 | -1.61 | -1.46 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -2.65 | -1.23 | -1.07 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.37 | -1.35 | -1.29 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.93 | -1.64 | -1.57 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -3.86 | -1.81 | -1.66 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -3.01 | -1.38 | -1.26 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -4.00 | -1.82 | -1.65 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -3.88 | -1.74 | -1.50 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -4.70 | -2.13 | -1.84 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -4.52 | -2.01 | -1.80 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -3.21 | -1.48 | -1.31 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -3.51 | -1.69 | -1.45 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -6.41 | -2.76 | -2.44 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -1.90 | -1.80 | -1.32 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.46 | -1.73 | -1.19 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.65 | -2.12 | -1.57 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -3.39 | -2.14 | -1.56 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -3.96 | -2.57 | -1.91 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -3.23 | -2.24 | -1.62 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.80 | -2.48 | -1.83 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.44 | -2.30 | -1.69 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -3.24 | -2.25 | -1.61 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -6.43 | -4.11 | -2.84 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -6.64 | -4.11 | -2.56 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -5.88 | -3.84 | -2.65 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -5.82 | -3.64 | -2.49 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -6.23 | -3.80 | -2.56 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -7.64 | -4.49 | -3.23 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -6.21 | -3.38 | -2.69 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -6.77 | -5.14 | -3.02 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -9.03 | -5.77 | -3.53 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -9.76 | -6.38 | -3.91 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -11.50 | -6.55 | -4.19 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -10.78 | -8.05 | -4.28 |
| MD | -4.86 | -2.89 | -2.08 | |||||||
| MAD | 4.86 | 2.89 | 2.08 | |||||||
| RMSD | 5.43 | 3.35 | 2.26 | |||||||