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J. Braz. Chem. Soc. vol.12 número2

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Figure 1. Ionization energies of androst-4-ene-3,17-dione(2) calculated with HAM/3 are shown in the top part of the figure
Table 1 lists some of the low ionization energies of the five molecules calculated with HAM/3
Figure 2. Simulated spectrum of dehydroepiandrosterone (1) constructed with the excitation energies and oscillator strengths calculated by the HAM/3 method.
Table 3. Molecular hardness (η≈(I-A)/2), and Mulliken’s molecular electronegativities (χ≈(I+A)/2) of the five steroides, calculated using the ionization energies (I) and electron affinities (A) listed in Tables 1 and 2.
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