Density functional: TPSS0
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 | 2.43 | 2.47 | 2.85 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 2.86 | 2.92 | 3.50 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 3.21 | 3.32 | 3.91 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 3.98 | 4.00 | 4.59 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -1.57 | -1.79 | -1.04 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 2.95 | 2.55 | 3.29 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -1.32 | -1.87 | -1.12 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 2.06 | 1.60 | 2.62 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 5.51 | 4.57 | 5.55 |
| MD | 2.23 | 1.97 | 2.68 | |||||
| MAD | 2.88 | 2.79 | 3.16 | |||||
| RMSD | 3.12 | 2.95 | 3.46 | |||||