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

Table 1. MEP Maxima (kcal/mol) on the 0.001 au Isodensity Surface of ZF3 (Z = P, As, Sb, Bi) and HCN and CN Monomers, Calculated at the MP2/aug-cc-pVDZ Level of Theory.

molecule VS,max (Z-F) σ-hole VS,max π-hole below Z atom
PF3 35.6 9.7
AsF3 43.9 7.1
SbF3 51.6 10.6
BiF3 61.5 12.7
molecule Vs,min
HCN –31.4
NH3 –37.7
CN –137.7 (N) π
  –136.6 (N)
  –135.5(C)