Density functional: OPBE
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 | -1.00 | -1.03 | 0.42 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.02 | -3.05 | -0.84 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.01 | -2.96 | -0.67 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.00 | -4.11 | -1.81 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -16.58 | -17.29 | -14.37 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -13.27 | -14.40 | -11.43 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -22.44 | -24.08 | -20.96 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -16.19 | -17.62 | -13.53 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -14.43 | -17.02 | -12.94 |
| MD | -10.44 | -11.28 | -8.46 | |||||
| MAD | 10.44 | 11.28 | 8.55 | |||||
| RMSD | 12.74 | 13.83 | 11.21 | |||||