Density functional: B1P86
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 | 2.08 | 2.14 | 2.46 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 2.26 | 2.36 | 2.85 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.67 | 2.82 | 3.33 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 3.16 | 3.21 | 3.69 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -2.56 | -2.75 | -2.16 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 1.86 | 1.48 | 2.03 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -2.77 | -3.30 | -2.73 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 0.72 | 0.29 | 1.07 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 3.91 | 2.98 | 3.69 |
| MD | 1.26 | 1.03 | 1.58 | |||||
| MAD | 2.45 | 2.37 | 2.67 | |||||
| RMSD | 2.58 | 2.54 | 2.79 | |||||