Density functional: B97-D3
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. | D3(0) | D3(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | c2h6 | h1 | ch4 | 5 | -1 | -4 | 9.54 | -2.77 | -1.84 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -2.25 | -1.53 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -3.23 | -2.28 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -2.39 | -1.56 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -1.76 | -1.19 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -2.21 | -1.49 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -3.17 | -2.12 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -2.70 | -1.82 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -3.65 | -2.54 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -3.29 | -2.12 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -4.44 | -3.03 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -3.76 | -2.59 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -2.80 | -1.82 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -2.84 | -1.68 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -6.19 | -4.44 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.66 | -1.30 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.23 | -1.52 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.42 | -1.68 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.10 | -2.09 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.87 | -2.67 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.21 | -2.08 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -4.46 | -2.32 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -4.18 | -2.08 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.20 | -2.06 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -7.68 | -3.68 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -6.90 | -2.45 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -6.62 | -2.91 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -7.30 | -3.47 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -7.31 | -3.34 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -8.33 | -4.04 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -6.38 | -3.52 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -10.64 | -4.57 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -13.04 | -6.08 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -13.52 | -6.21 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -15.23 | -7.34 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -17.70 | -7.03 |
| MD | -5.65 | -2.90 | |||||||
| MAD | 5.65 | 2.90 | |||||||
| RMSD | 6.85 | 3.31 | |||||||