Density functional: HCTH
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 | -8.79 | -3.15 | -0.88 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -6.35 | -2.08 | -0.34 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -9.63 | -3.54 | -0.96 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -7.11 | -2.54 | -0.59 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.39 | -1.24 | -0.04 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.54 | -1.58 | -0.07 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -9.70 | -3.20 | -0.61 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.55 | -2.44 | -0.38 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -10.98 | -3.98 | -1.03 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -10.85 | -3.98 | -1.17 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -14.07 | -5.69 | -1.88 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -12.88 | -4.71 | -1.55 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -8.34 | -2.92 | -0.65 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -8.90 | -3.27 | -0.72 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -20.60 | -8.64 | -3.35 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.47 | -2.31 | -0.14 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.69 | -3.45 | -0.60 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -4.34 | -2.80 | -0.08 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -8.08 | -4.20 | -0.71 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -9.08 | -4.70 | -0.68 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -6.27 | -3.34 | -0.04 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -8.53 | -4.44 | -0.80 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -6.87 | -3.44 | -0.12 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -6.22 | -3.28 | 0.03 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -15.31 | -8.34 | -1.56 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -17.22 | -9.60 | -2.96 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -12.99 | -7.02 | -1.42 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -14.35 | -7.86 | -1.46 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -15.92 | -8.59 | -2.02 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -19.05 | -9.76 | -2.17 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -14.85 | -6.41 | -1.12 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -15.72 | -10.96 | -0.97 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -23.82 | -14.05 | -2.03 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -26.83 | -16.59 | -3.70 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -30.20 | -15.36 | -1.26 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -27.17 | -19.54 | -2.59 |
| MD | -12.13 | -6.08 | -1.13 | |||||||
| MAD | 12.13 | 6.08 | 1.13 | |||||||
| RMSD | 13.91 | 7.54 | 1.47 | |||||||