Density functional: N12SX
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(BJ) | ||||
|---|---|---|---|---|---|---|---|---|---|
| 1 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | -2.11 | -2.48 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -1.52 | -2.00 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | -0.71 | -1.32 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.15 | -2.89 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.38 | -1.87 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.31 | -0.52 |
| MD | -0.93 | -1.85 | |||||||
| MAD | 1.36 | 1.85 | |||||||
| RMSD | 1.51 | 2.00 | |||||||