Density functional: PBE1KCIS
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 | -5.35 | -1.70 | -1.33 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -4.04 | -1.27 | -1.00 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -5.94 | -1.99 | -1.70 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -4.37 | -1.41 | -1.04 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -2.94 | -0.90 | -0.69 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.73 | -1.16 | -0.87 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -6.05 | -1.84 | -1.43 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.86 | -1.55 | -1.20 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -6.89 | -2.36 | -1.95 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -6.59 | -2.14 | -1.58 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -8.46 | -3.03 | -2.44 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -7.76 | -2.46 | -2.04 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -5.21 | -1.70 | -1.23 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -5.44 | -1.79 | -1.13 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -12.17 | -4.43 | -3.80 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -2.25 | -2.15 | -0.99 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -3.83 | -2.37 | -1.12 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -3.49 | -2.49 | -1.16 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -5.38 | -2.87 | -1.50 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -6.40 | -3.56 | -2.03 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -4.78 | -2.88 | -1.34 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -5.98 | -3.33 | -1.79 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -5.08 | -2.86 | -1.36 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -4.78 | -2.87 | -1.31 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -10.49 | -5.98 | -2.89 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -10.92 | -5.99 | -2.29 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -9.15 | -5.28 | -2.32 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -9.64 | -5.43 | -2.59 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -10.43 | -5.68 | -2.67 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -12.44 | -6.43 | -3.15 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -9.88 | -4.41 | -2.48 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -11.06 | -7.98 | -3.01 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -16.43 | -10.11 | -4.72 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -17.71 | -11.08 | -5.26 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -20.42 | -10.81 | -4.94 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -19.53 | -14.59 | -5.62 |
| MD | -8.05 | -4.14 | -2.17 | |||||||
| MAD | 8.05 | 4.14 | 2.17 | |||||||
| RMSD | 9.26 | 5.23 | 2.51 | |||||||