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- W2080381535 abstract "The molecular structures, electron affinities, and dissociation energies of the SeFn/SeFn- (n = 1−7) species were examined using hybrid Hartree−Fock/density functional theory (DFT). The three different types of electron affinities reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The first Se−F dissociation energies of the SeFn and SeFn- species were also been reported. The basis set used in this work is of double-ζ plus polarization quality with additional s- and p-type diffuse functions, and is denoted as DZP++. Four different density functionals (BHLYP, B3LYP, BP86, and BLYP) were used in this work. Among these, the best for predicting molecular structures and energies was found to be BHLYP, whereas other methods generally overestimated bond lengths. Neutral SeF7 was found to have no structures that were significantly bound with respect to dissociation. SeF7- structures with D5h, C4v, and C3v symmetry wer..." @default.
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- W2080381535 date "2010-06-12" @default.
- W2080381535 modified "2023-09-24" @default.
- W2080381535 title "ChemInform Abstract: The Electron Affinities of the Selenium Fluorides SeFn (n = 1-7)" @default.
- W2080381535 cites W2952402341 @default.
- W2080381535 doi "https://doi.org/10.1002/chin.199948002" @default.
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