Density functional: XLYP
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 | -8.33 | -2.71 | -0.75 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -6.33 | -2.11 | -0.64 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -9.15 | -3.14 | -1.03 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -6.88 | -2.30 | -0.65 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -4.62 | -1.53 | -0.45 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -5.81 | -1.91 | -0.56 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -9.53 | -3.03 | -0.90 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -7.61 | -2.53 | -0.79 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -10.49 | -3.54 | -1.14 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -10.17 | -3.24 | -0.84 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -12.87 | -4.45 | -1.40 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -12.04 | -3.85 | -1.27 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -8.09 | -2.65 | -0.72 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -8.43 | -2.68 | -0.54 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -18.34 | -6.34 | -2.32 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -3.05 | -3.11 | -0.70 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -5.82 | -3.76 | -0.74 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -5.09 | -3.82 | -0.80 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -8.23 | -4.56 | -0.97 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -9.40 | -5.31 | -1.20 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -7.12 | -4.50 | -0.84 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -8.81 | -4.97 | -1.08 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -7.69 | -4.56 | -0.90 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -7.13 | -4.49 | -0.82 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -15.59 | -8.89 | -1.75 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -15.42 | -7.87 | -0.15 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -13.06 | -7.36 | -0.97 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -14.66 | -8.46 | -1.76 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -15.63 | -8.52 | -1.52 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -18.74 | -9.49 | -1.90 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -15.11 | -6.74 | -1.64 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -16.97 | -12.65 | -2.00 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -24.47 | -15.20 | -2.80 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -25.89 | -15.89 | -2.85 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -31.78 | -17.44 | -3.28 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -28.60 | -21.63 | -3.23 |
| MD | -12.14 | -6.26 | -1.27 | |||||||
| MAD | 12.14 | 6.26 | 1.27 | |||||||
| RMSD | 13.92 | 7.86 | 1.49 | |||||||