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 | 1 | 2 | -1 | 1 | 0.39 | -0.83 | 1.50 | 1.53 |
| 2 | 1 | 3 | -1 | 1 | 1.74 | -0.28 | 0.42 | 0.50 |
| 3 | 1 | 4 | -1 | 1 | 1.16 | -0.94 | 1.52 | 1.21 |
| 4 | 1 | 5 | -1 | 1 | 2.20 | 0.38 | 0.22 | -0.19 |
| 5 | 1 | 6 | -1 | 1 | 2.20 | -0.47 | -0.01 | 0.45 |
| 6 | 1 | 7 | -1 | 1 | 2.68 | -0.08 | -0.59 | -0.56 |
| 7 | 1 | 8 | -1 | 1 | 2.92 | 0.38 | 0.32 | -0.03 |
| 8 | 1 | 9 | -1 | 1 | 2.23 | -1.01 | 1.51 | 1.20 |
| 9 | 1 | 10 | -1 | 1 | 2.84 | -0.11 | 0.24 | 0.12 |
| 10 | 1 | 11 | -1 | 1 | 4.24 | 0.72 | 0.61 | 0.27 |
| 11 | 1 | 12 | -1 | 1 | 4.45 | 1.02 | 0.86 | 0.40 |
| 12 | 1 | 13 | -1 | 1 | 3.60 | -0.42 | 2.03 | 1.72 |
| 13 | 1 | 14 | -1 | 1 | 2.25 | -1.57 | 1.86 | 1.68 |
| 14 | 1 | 15 | -1 | 1 | 3.74 | -0.42 | 2.07 | 1.75 |
| 15 | 1 | 16 | -1 | 1 | 5.00 | -0.08 | 0.48 | 0.88 |
| 16 | 1 | 17 | -1 | 1 | 5.11 | 0.83 | 0.18 | 0.22 |
| 17 | 1 | 18 | -1 | 1 | 3.18 | -1.26 | 1.73 | 1.69 |
| 18 | 1 | 19 | -1 | 1 | 3.83 | -0.23 | 0.23 | 0.11 |
| 19 | 1 | 20 | -1 | 1 | 3.80 | -1.02 | 1.17 | 1.06 |
| 20 | 1 | 21 | -1 | 1 | 3.11 | -1.60 | 1.91 | 1.75 |
| 21 | 1 | 22 | -1 | 1 | 5.27 | 0.38 | 0.78 | 0.67 |
| 22 | 1 | 23 | -1 | 1 | 5.31 | 0.41 | 0.80 | 0.67 |
| 23 | 1 | 24 | -1 | 1 | 4.50 | -1.23 | 2.22 | 2.05 |
| 24 | 1 | 25 | -1 | 1 | 3.85 | -1.76 | 1.40 | 1.41 |
| 25 | 1 | 26 | -1 | 1 | 4.55 | -1.05 | 2.40 | 2.23 |
| 26 | 1 | 27 | -1 | 1 | 4.76 | -1.09 | 1.20 | 1.09 |
| 27 | 1 | 28 | -1 | 1 | 4.37 | -0.79 | 1.56 | 1.41 |
| 28 | 1 | 29 | -1 | 1 | 5.27 | -1.21 | 1.89 | 1.90 |
| 29 | 1 | 30 | -1 | 1 | 5.67 | -0.09 | 0.00 | -0.16 |
| 30 | 1 | 31 | -1 | 1 | 4.86 | -1.54 | 1.42 | 1.32 |
| 31 | 1 | 32 | -1 | 1 | 6.24 | -0.52 | 1.70 | 1.60 |
| 32 | 1 | 33 | -1 | 1 | 6.26 | -0.45 | 1.77 | 1.66 |
| 33 | 1 | 34 | -1 | 1 | 5.85 | -0.61 | 0.85 | 0.94 |
| 34 | 1 | 35 | -1 | 1 | 5.37 | -1.55 | 1.07 | 1.32 |
| 35 | 1 | 36 | -1 | 1 | 5.53 | -1.30 | 1.34 | 1.28 |
| 36 | 1 | 37 | -1 | 1 | 7.53 | 0.30 | 0.53 | 0.32 |
| 37 | 1 | 38 | -1 | 1 | 5.88 | -1.56 | 1.51 | 1.42 |
| 38 | 1 | 39 | -1 | 1 | 5.58 | -1.75 | 1.29 | 1.40 |
| 39 | 1 | 40 | -1 | 1 | 6.98 | -0.85 | 1.72 | 1.65 |
| 40 | 1 | 41 | -1 | 1 | 7.07 | -0.76 | 1.80 | 1.71 |
| 41 | 1 | 42 | -1 | 1 | 6.39 | -1.65 | 1.03 | 1.29 |
| 42 | 1 | 43 | -1 | 1 | 7.32 | -1.11 | 1.89 | 1.80 |
| 43 | 1 | 44 | -1 | 1 | 7.39 | -1.01 | 1.99 | 1.89 |
| 44 | 1 | 45 | -1 | 1 | 6.18 | -1.94 | 1.48 | 1.59 |
| 45 | 1 | 46 | -1 | 1 | 7.82 | -1.08 | 1.54 | 1.79 |
| 46 | 1 | 47 | -1 | 1 | 7.89 | -1.19 | 1.43 | 1.69 |
| 47 | 1 | 48 | -1 | 1 | 6.74 | -1.81 | 1.32 | 1.42 |
| 48 | 1 | 49 | -1 | 1 | 8.19 | -1.18 | 1.89 | 1.98 |
| 49 | 1 | 50 | -1 | 1 | 8.20 | -1.27 | 1.79 | 1.89 |
| 50 | 1 | 51 | -1 | 1 | 7.28 | -1.97 | 1.51 | 1.62 |
| 51 | 1 | 52 | -1 | 1 | 8.75 | -1.30 | 2.13 | 2.23 |
| MD | -0.77 | 1.25 | 1.19 | |||||
| MAD | 0.95 | 1.27 | 1.23 | |||||
| RMSD | 1.09 | 1.42 | 1.38 | |||||