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 | 37.40 | 2.77 | 2.72 | 3.17 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 3.09 | 3.01 | 3.72 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 3.60 | 3.55 | 4.29 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 5.14 | 5.04 | 5.73 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 2.40 | 1.95 | 2.87 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 6.06 | 5.44 | 6.33 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 3.18 | 2.32 | 3.30 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 4.97 | 4.17 | 5.43 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 6.69 | 5.30 | 6.58 |
| MD | 4.21 | 3.72 | 4.60 | |||||
| MAD | 4.21 | 3.72 | 4.60 | |||||
| RMSD | 4.46 | 3.92 | 4.80 | |||||