Table 5. Binding (Eb) and Interaction Energies (Eint) (kcal/mol) of ZF3 Complexes with a Pair of HCN and CN– Units Calculated at the MP2/aug-cc-pVDZ (I) and CCSD(T)/aug-cc-pVDZ (II) Levels of Theorya.
Eb |
Eint |
|||
---|---|---|---|---|
(I) | (II) | (I) | (II) | |
(HCN)2···ZF3 | ||||
(HCN)2···PF3 | –4.57 | –4.14 | –4.70 | –4.19 |
(HCN)2···AsF3 | –7.19 | –6.50 | –7.51 | –6.70 |
(HCN)2···SbF3 | –10.48 | –9.48 | –11.06 | –9.93 |
(HCN)2···BiF3 | –13.85 | –12.86 | –14.57 | –13.44 |
(H3N)2···PF3 | ||||
(H3N)2···PF3 | –7.70 | –7.74 | –8.66 | –8.60 |
(H3N)2···AsF3 | –12.90 | –12.61 | –14.88 | –14.49 |
(H3N)2···SbF3 | –20.22 | –19.68 | –23.28 | –22.68 |
(H3N)2···BiF3 | –24.46 | –24.00 | –27.45 | –26.93 |
(NC–)2···ZF3 | ||||
(NC–)2···SbF3 | 10.80 | 13.06 | –4.29 | –1.84 |
(NC–)2···BiF3 | –0.63 | 0.86 | –12.92 | –11.28 |
All values corrected for BSSE.