Density functional: revTPSS
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 | -0.38 | -0.46 | -0.88 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | 0.08 | -0.24 | -0.47 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.59 | 0.08 | -0.03 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | -1.07 | -1.33 | -1.63 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.77 | -0.18 | -0.34 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 2.49 | 1.13 | 1.42 |
| MD | 0.41 | -0.17 | -0.32 | |||||||
| MAD | 0.90 | 0.57 | 0.80 | |||||||
| RMSD | 1.19 | 0.75 | 0.98 | |||||||