Density functional: PBE1KCIS
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 | -1.06 | -1.16 | -1.88 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.70 | -1.12 | -1.88 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.04 | -0.63 | -1.48 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.49 | -1.89 | -3.92 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.11 | -1.17 | -4.39 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.01 | 0.19 | -3.20 |
| MD | -0.18 | -0.96 | -2.79 | |||||||
| MAD | 0.90 | 1.03 | 2.79 | |||||||
| RMSD | 1.15 | 1.15 | 3.00 | |||||||