Density functional: revTPSS0
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 | -1.12 | -1.58 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.36 | -0.62 | -1.05 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.29 | -0.11 | -0.59 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -2.47 | -2.65 | -3.63 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | -0.15 | -0.89 | -2.44 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 1.71 | 0.66 | -1.10 |
| MD | -0.34 | -0.79 | -1.73 | |||||||
| MAD | 1.01 | 1.01 | 1.73 | |||||||
| RMSD | 1.32 | 1.28 | 2.01 | |||||||