Density functional: revPBE
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 | -1.39 | -1.46 | -0.67 |
| 2 | 1 | 3 | -1 | 1 | 56.87 | -3.51 | -3.61 | -2.39 |
| 3 | 1 | 4 | -1 | 1 | 56.89 | -3.45 | -3.49 | -2.23 |
| 4 | 1 | 5 | -1 | 1 | 69.89 | -4.96 | -5.12 | -3.87 |
| 5 | 1 | 6 | -1 | 1 | 100.48 | -16.48 | -17.12 | -15.48 |
| 6 | 1 | 7 | -1 | 1 | 111.72 | -12.92 | -13.85 | -12.20 |
| 7 | 1 | 8 | -1 | 1 | 142.18 | -21.92 | -23.20 | -21.45 |
| 8 | 1 | 9 | -1 | 1 | 143.96 | -16.80 | -17.97 | -15.71 |
| 9 | 1 | 10 | -1 | 1 | 164.88 | -14.65 | -16.63 | -14.37 |
| MD | -10.68 | -11.38 | -9.82 | |||||
| MAD | 10.68 | 11.38 | 9.82 | |||||
| RMSD | 12.77 | 13.65 | 12.15 | |||||