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- W2080954994 abstract "State-of-the-art ab initio electronic structure methods have been employed to pinpoint the electron affinity of the trifluoromethyl radical, EA(CF3). The theoretical techniques entailed restricted and unrestricted Hartree-Fock reference wavefunctions, contemporary density functional schemes, second-order Moller-Plesset perturbation theory, the configuration interaction and coupled-cluster singles and doubles approaches, and the latter augmented perturbatively for connected triple excitations. The one-particle basis sets for carbon and fluorine ranged in quality from (9s5p1d/4s2p1d) to (11s7p2d1f/6s5p2d1f). In the derivation of EA(CF3), both lower and upper bounds were first inferred by invoking selected methods in direct computational routes; a primary evaluation was then achieved by applying systematically increasing levels of theory to the isogyric (CF3 -,3CF2) electron-transfer process; and confirmatory results were extracted from a thermochemical cycle involving the gas-phase acidity of CHF3. The coll..." @default.
- W2080954994 created "2016-06-24" @default.
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- W2080954994 date "1996-06-20" @default.
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- W2080954994 title "The electron affinity of CF3" @default.
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- W2080954994 doi "https://doi.org/10.1080/00268979609482450" @default.
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