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 | 118 | 117 | 13 | -1 | 1 | 1 | -2.23 | -1.70 | 0.31 | 0.09 | ||
| 2 | 40 | 1 | 104 | -1 | -1 | 1 | -2.26 | 0.81 | 0.19 | 0.40 | ||
| 3 | 113 | 30 | 8 | -1 | 1 | 1 | -2.18 | -0.09 | 1.12 | 0.94 | ||
| 4 | 52 | 1 | 18 | -1 | -1 | 2 | -4.10 | -2.87 | -2.22 | -0.48 | ||
| 5 | 30 | 13 | 40 | 1 | -1 | -1 | 1 | 1 | -7.10 | -3.23 | -3.36 | -3.44 |
| 6 | 128 | 13 | 126 | 22 | -1 | -1 | 1 | 1 | -10.70 | -0.12 | 0.02 | 0.67 |
| 7 | 100 | 13 | 106 | -1 | -1 | 1 | -19.47 | -4.88 | -6.58 | -6.07 | ||
| 8 | 25 | 14 | 121 | -1 | -1 | 1 | -26.97 | -5.67 | -6.41 | -6.26 | ||
| 9 | 39 | 45 | 51 | -1 | -1 | 2 | -27.30 | -0.79 | -0.78 | -0.18 | ||
| 10 | 58 | 59 | 57 | 60 | -1 | -1 | 1 | 1 | -27.15 | -6.66 | -7.38 | -7.52 |
| 11 | 67 | 61 | 66 | 62 | -1 | -1 | 1 | 1 | -24.89 | 12.94 | 14.29 | 14.68 |
| 12 | 32 | 1 | 33 | -1 | -1 | 1 | -29.46 | 0.14 | -0.39 | -0.20 | ||
| 13 | 25 | 26 | 88 | -1 | -1 | 1 | -32.71 | -6.64 | -8.55 | -8.53 | ||
| 14 | 47 | 1 | 18 | 13 | -1 | -3 | 1 | 1 | -36.32 | -4.28 | -5.04 | -4.96 |
| 15 | 34 | 1 | 11 | -1 | -3 | 2 | -39.43 | -6.93 | -6.98 | -7.26 | ||
| 16 | 8 | 45 | 97 | 22 | -1 | -2 | 1 | 2 | -48.52 | 5.90 | 4.66 | 5.34 |
| 17 | 25 | 1 | 26 | -1 | -1 | 1 | -49.20 | -3.08 | -3.46 | -3.57 | ||
| 18 | 56 | 1 | 21 | 13 | -1 | -3 | 1 | 2 | -61.67 | -0.78 | -0.61 | -0.43 |
| 19 | 30 | 1 | 13 | 8 | -1 | -3 | 1 | 1 | -65.15 | 0.06 | -0.06 | -0.30 |
| 20 | 73 | 1 | 39 | 13 | -1 | -1 | 1 | 1 | -68.90 | 1.46 | 1.61 | 1.54 |
| 21 | 68 | 1 | 34 | 13 | -1 | -1 | 1 | 1 | -81.21 | 0.48 | 0.65 | 0.72 |
| 22 | 26 | 6 | 82 | -1 | -1 | 1 | -109.11 | -3.71 | -4.93 | -4.82 | ||
| 23 | 1 | 39 | 14 | -1 | -1 | 2 | -135.40 | -1.12 | -1.11 | -1.10 | ||
| 24 | 25 | 94 | -3 | 1 | -154.04 | -7.17 | -9.77 | -12.29 | ||||
| 25 | 23 | 39 | 24 | -1 | -1 | 2 | -216.11 | -7.96 | -7.92 | -7.21 | ||
| MD | -1.84 | -2.11 | -2.01 | |||||||||
| MAD | 3.58 | 3.94 | 3.96 | |||||||||
| RMSD | 4.81 | 5.40 | 5.60 | |||||||||