Density functional: LC-ωhPBE
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 | 5.74 | 5.72 | 6.10 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | 8.68 | 8.66 | 9.23 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | 8.87 | 8.88 | 9.47 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | 11.75 | 11.70 | 12.27 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | 21.27 | 20.97 | 21.70 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | 21.21 | 20.76 | 21.48 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | 28.03 | 27.44 | 28.18 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | 25.02 | 24.48 | 25.47 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | 24.86 | 23.92 | 24.85 |
| MD | 17.27 | 16.95 | 17.64 | |||||
| MAD | 17.27 | 16.95 | 17.64 | |||||
| RMSD | 19.02 | 18.61 | 19.31 | |||||