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Table 2 Vertical electron affinities and ionization energies for B12H6 and calculated using the 6-311++G(d,p) basis set

From: Aromatic Borozene

 

Electron affinity (eV)

Ionization energy (eV)

B12H6

B12H6

X3LYP

1.69 (1.80)

−2.57

8.52

1.97 (1.80)

UHF-MP2

1.52 (1.71)

−2.18

8.72

1.89 (1.71)

  1. The numbers in brackets correspond to the adiabatic values for EA and IE. All values have been obtained from differences in total energies
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