Abstract
Adiabatic electron affinities (E ea,ad) of the PF5 and SF6 molecules, notoriously difficult for modern density-functional-based methods, are computed at the coupled-cluster method with all singles and doubles and non-iterative inclusion of triple excitations (CCSD(T)) level with rather large basis sets. Our CCSD(T) estimates of 1.02 and 0.92eV for the E ea,ad of PF5 and SF6, respectively, are in good agreement with the corresponding experimental values of 0.75±0.15 and 1.0±0.1 eV. The computed vertical detachment energy of 3.13eV of the SF6 - anion is to be compared to the experimental value of 3.16 eV.
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