Table 7. Binding (Eb) and Interaction Energies (Eint) (kcal/mol) of ZF3 Complexes with Three NH3, Calculated at the MP2/aug-cc-pVDZ (I) and CCSD(T)/aug-cc-pVDZ (II) Levels of Theorya.
Eb |
Eint |
|||
---|---|---|---|---|
(I) | (II) | (I) | (II) | |
(H3N)3···ZF3 | ||||
(NH3)3···PF3 | –10.14 | –10.32 | –11.86 | –11.90 |
(NH3)3···AsF3 | –17.39 | –17.17 | –20.64 | –20.30 |
(NH3)3···SbF3 | –27.15 | –26.50 | –34.68 | –31.50 |
(NH3)3···BiF3 | –34.43 | –33.92 | –40.24 | –39.63 |
All values corrected for BSSE.