Density functional: PBEh1PBE
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 | 2.21 | 2.23 | 2.54 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 2.06 | 2.08 | 2.57 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 2.67 | 2.73 | 3.24 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 3.16 | 3.16 | 3.63 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -2.61 | -2.80 | -2.23 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 1.71 | 1.40 | 1.93 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -3.01 | -3.42 | -2.91 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 0.89 | 0.53 | 1.27 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 3.52 | 2.84 | 3.44 |
| MD | 1.18 | 0.97 | 1.50 | |||||
| MAD | 2.43 | 2.35 | 2.64 | |||||
| RMSD | 2.54 | 2.51 | 2.73 | |||||