Table 2

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

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

Szwacki et al.

Szwacki et al. Nanoscale Research Letters 2009 4:1085-1089   doi:10.1007/s11671-009-9362-2

Open Data