Abstract
Abstract Electron affinity of sulfur hexafluoride was studied using various density functionals and systematically expanded basis sets with polarization function exponents optimized in molecular environment. f-type polarization functions were found necessary to ensure convergence of both geometry and electron affinity. The ion was found to have octahedral symmetry, and the smallest value of electron affinity is only 1.40 eV (1.6 eV with zero-point energy correction).
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