Density functional: revTPSSh
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 | -0.65 | -0.72 | -1.22 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.09 | -0.39 | -0.81 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.48 | 0.01 | -0.40 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.63 | -1.86 | -2.73 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.41 | -0.46 | -1.69 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.19 | 0.94 | -0.25 |
| MD | 0.12 | -0.41 | -1.18 | |||||||
| MAD | 0.91 | 0.73 | 1.18 | |||||||
| RMSD | 1.17 | 0.93 | 1.45 | |||||||