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The RH…N equilibrium distances and the corresponding intermolecular interaction energies for azaphenothizaine (APTZ) and diazaphenothiazine (DAPTZ) dimers obtained at different theoretical methods and using the cc-pVDZ basis set.
| LMP2 | LCCSD(T) | LMP2-SCS | LMP2-SCSN | |
|---|---|---|---|---|
| APTZ | ||||
| Re (Å) | 3.564 | 3.585 | 3.700 | 3.656 |
| Ee (kcal/mol) | −9.287 | −8.888 | −5.999 | −7.097 |
| DAPTZ | ||||
| Re (Å) | 3.605 | 3.622 | 3.728 | 3.680 |
| Ee (kcal/mol) | −9.606 | −9.277 | −6.257 | −7.603 |
