Density functional: mPW1PW91
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 | -0.95 | -1.04 | -1.61 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.35 | -0.70 | -1.15 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.47 | -0.08 | -0.48 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.75 | -2.02 | -2.87 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.19 | -0.84 | -1.93 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.28 | 0.81 | -0.08 |
| MD | -0.02 | -0.65 | -1.36 | |||||||
| MAD | 1.00 | 0.91 | 1.36 | |||||||
| RMSD | 1.26 | 1.08 | 1.64 | |||||||