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. 2020 Feb 13;124(10):2046–2056. doi: 10.1021/acs.jpca.0c00257

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
a

All values corrected for BSSE.