Table 1.
Intermolecular interaction energies and their characteristic components (dispersion and ionic) defined in the framework of the LMP2 theory obtained at HF and LMP2 levels of theory and different basis sets.
| ΔEHF (kcal/mol) | ΔEDF-LMP2 (kcal/mol) | ECorr. (kcal/mol) | EDisp. (kcal/mol) | EIon. (kcal/mol) | |
|---|---|---|---|---|---|
| APTZ | |||||
| cc-pVDZ | +7.056 | −9.343 | −16.399 | −13.854 | −3.462 |
| cc-pVTZ | +9.307 | −12.322 | −21.629 | −17.741 | −5.312 |
| aug-cc-pVDZ | +7.136 | −15.245 | −22.381 | −19.777 | −6.723 |
| aug-cc-pVTZ | +10.024 | −15.138 | −25.162 | −20.378 | −6.117 |
| DAPTZ | |||||
| cc-pVDZ | +6.445 | −9.696 | −16.141 | −14.044 | −3.625 |
| cc-pVTZ | +8.992 | −12.338 | −21.330 | −17.806 | −5.485 |
| aug-cc-pVDZ | +7.616 | −14.714 | −22.330 | −19.807 | −6.926 |
| aug-cc-pVTZ | +9.887 | −14.947 | −24.834 | −20.397 | −6.232 |