Density functional: RPBE
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 | 0.34 | 0.01 | -2.59 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.51 | -0.35 | -2.59 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 1.42 | 0.33 | -1.62 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 0.21 | -0.08 | -4.27 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 1.59 | 0.06 | -3.93 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 4.32 | 2.20 | 1.13 |
| MD | 1.40 | 0.36 | -2.31 | |||||||
| MAD | 1.40 | 0.50 | 2.69 | |||||||
| RMSD | 1.98 | 0.92 | 2.91 | |||||||