Density functional: BMK
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 | -4.24 | 0.23 | -0.22 |
| 2 | c2h6 | h2 | ch4 | 5 | -1 | -4 | 9.50 | -3.58 | -0.16 | -0.54 |
| 3 | c2h6 | h3 | ch4 | 5 | -1 | -4 | 11.09 | -4.49 | 0.33 | -0.31 |
| 4 | c2h6 | h4 | ch4 | 5 | -1 | -4 | 8.85 | -3.79 | -0.14 | -0.44 |
| 5 | c2h6 | h5 | ch4 | 5 | -1 | -4 | 8.64 | -3.02 | -0.46 | -0.74 |
| 6 | c2h6 | h6 | ch4 | 6 | -1 | -5 | 10.81 | -3.85 | -0.62 | -0.95 |
| 7 | c2h6 | h7 | ch4 | 6 | -1 | -5 | 12.74 | -5.21 | -0.00 | -0.54 |
| 8 | c2h6 | h8 | ch4 | 6 | -1 | -5 | 11.70 | -4.51 | -0.39 | -0.81 |
| 9 | c2h6 | h9 | ch4 | 6 | -1 | -5 | 13.20 | -5.49 | 0.10 | -0.55 |
| 10 | c2h6 | h10 | ch4 | 6 | -1 | -5 | 11.07 | -5.20 | 0.29 | -0.14 |
| 11 | c2h6 | h11 | ch4 | 6 | -1 | -5 | 12.49 | -6.17 | 0.47 | -0.18 |
| 12 | c2h6 | h12 | ch4 | 6 | -1 | -5 | 12.35 | -5.73 | 0.76 | 0.01 |
| 13 | c2h6 | h13 | ch4 | 6 | -1 | -5 | 10.99 | -4.47 | -0.11 | -0.44 |
| 14 | c2h6 | h14 | ch4 | 6 | -1 | -5 | 9.83 | -4.94 | -0.41 | -0.52 |
| 15 | c2h6 | h15 | ch4 | 7 | -1 | -6 | 14.27 | -8.32 | 1.16 | 0.00 |
| 16 | c2h6 | r1 | ch4 | 5 | -1 | -5 | 2.24 | -0.93 | -0.80 | 0.25 |
| 17 | c2h6 | r2 | ch4 | 6 | -1 | -6 | 10.56 | -2.72 | -0.94 | -0.09 |
| 18 | c2h6 | r3 | ch4 | 6 | -1 | -6 | 6.11 | -2.28 | -1.03 | -0.01 |
| 19 | c2h6 | r4 | ch4 | 7 | -1 | -7 | 14.67 | -4.06 | -0.96 | -0.23 |
| 20 | c2h6 | r5 | ch4 | 7 | -1 | -7 | 10.21 | -4.21 | -0.72 | 0.07 |
| 21 | c2h6 | r6 | ch4 | 7 | -1 | -7 | 9.78 | -3.47 | -1.09 | -0.06 |
| 22 | c2h6 | r7 | ch4 | 7 | -1 | -7 | 8.72 | -3.76 | -0.49 | 0.39 |
| 23 | c2h6 | r8 | ch4 | 7 | -1 | -7 | 10.10 | -3.66 | -0.90 | 0.04 |
| 24 | c2h6 | r9 | ch4 | 7 | -1 | -7 | 9.47 | -3.53 | -1.15 | -0.09 |
| 25 | c2h6 | r10 | ch4 | 11 | -1 | -12 | 18.55 | -6.77 | -1.15 | 0.85 |
| 26 | c2h6 | r11 | ch4 | 11 | -1 | -12 | 8.93 | -7.67 | -1.56 | 1.16 |
| 27 | c2h6 | r12 | ch4 | 11 | -1 | -12 | 14.56 | -6.15 | -1.30 | 0.80 |
| 28 | c2h6 | r13 | ch4 | 11 | -1 | -12 | 25.52 | -6.89 | -1.62 | 0.17 |
| 29 | c2h6 | r14 | ch4 | 11 | -1 | -12 | 22.86 | -7.05 | -1.14 | 0.75 |
| 30 | c2h6 | r15 | ch4 | 13 | -1 | -14 | 27.25 | -8.84 | -1.27 | 0.55 |
| 31 | c2h6 | r16 | ch4 | 12 | -1 | -12 | 24.96 | -8.45 | -1.54 | -0.96 |
| 32 | c2h6 | c1 | ch4 | 12 | -1 | -14 | 26.82 | -7.74 | -3.91 | 0.09 |
| 33 | c2h6 | c2 | ch4 | 14 | -1 | -16 | 38.34 | -11.64 | -3.75 | -0.05 |
| 34 | c2h6 | c3 | ch4 | 14 | -1 | -16 | 31.09 | -11.96 | -3.72 | 0.39 |
| 35 | c2h6 | c4 | ch4 | 16 | -1 | -18 | 49.82 | -15.37 | -3.34 | 0.12 |
| 36 | c2h6 | c5 | ch4 | 18 | -1 | -22 | 45.46 | -13.17 | -6.93 | 0.58 |
| MD | -5.93 | -1.06 | -0.05 | |||||||
| MAD | 5.93 | 1.25 | 0.39 | |||||||
| RMSD | 6.70 | 1.88 | 0.51 | |||||||