Density functional: TPSS1KCIS
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 | -0.96 | -1.08 | -2.20 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.35 | -0.84 | -2.13 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.38 | -0.39 | -1.85 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.10 | -1.57 | -4.89 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.68 | -0.80 | -6.01 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.72 | 0.61 | -4.60 |
| MD | 0.23 | -0.68 | -3.61 | |||||||
| MAD | 1.03 | 0.88 | 3.61 | |||||||
| RMSD | 1.31 | 0.96 | 3.96 | |||||||