Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
| Systems | Stoichiometry | Ref. | r2SCAN-3c | |||||
|---|---|---|---|---|---|---|---|---|
| 1 | 22 | 22A | 22B | 1 | -1 | -1 | -34.43 | 0.39 |
| 2 | 23 | 23A | 23B | 1 | -1 | -1 | -23.83 | -0.46 |
| 3 | 24 | 24A | 24B | 1 | -1 | -1 | -17.83 | 0.94 |
| 4 | 25 | 25A | 25B | 1 | -1 | -1 | -39.09 | 1.22 |
| 5 | 26 | 26A | 26B | 1 | -1 | -1 | -25.63 | 0.68 |
| 6 | 27 | 27A | 27B | 1 | -1 | -1 | -19.90 | 3.13 |
| MD | 0.98 | |||||||
| MAD | 1.14 | |||||||
| RMSD | 1.47 | |||||||