Density functional: B98
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 | 1.57 | 1.50 | 2.10 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 1.10 | 1.00 | 1.91 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 1.69 | 1.63 | 2.57 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 1.73 | 1.60 | 2.53 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -4.36 | -4.83 | -3.58 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 0.10 | -0.58 | 0.72 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -5.16 | -6.08 | -4.68 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -1.70 | -2.53 | -0.80 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 1.14 | -0.28 | 1.56 |
| MD | -0.43 | -0.95 | 0.26 | |||||
| MAD | 2.06 | 2.23 | 2.27 | |||||
| RMSD | 2.57 | 2.90 | 2.57 | |||||