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 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | 0.71 | 0.51 | -0.39 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.92 | 0.27 | -0.21 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 1.70 | 0.79 | 0.52 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 0.78 | 0.30 | 0.05 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 2.17 | 0.62 | 0.65 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 4.64 | 2.51 | 3.58 |
| MD | 1.82 | 0.83 | 0.70 | |||||||
| MAD | 1.82 | 0.83 | 0.90 | |||||||
| RMSD | 2.28 | 1.13 | 1.51 | |||||||