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- W2024274865 abstract "Abstract SCF and CI calculations of the inversion barriers in NF 3 + and CF 3 are reported. Our best calculations predict barrier heights of 17.1 and 39.1 kcal mol −1 for NF 3 + and CF 3 , respectively. The value for NF 3 + is in good agreement with experiment. Inclusion of electron correlation increases the barrier height for both species, in disagreement with previous calculations of Dixon (J. Chem. Phys. 83 (1985) 6055)." @default.
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- W2024274865 date "1987-01-01" @default.
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- W2024274865 title "Calculation of the inversion barriers of CF3 and NF3+" @default.
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- W2024274865 doi "https://doi.org/10.1016/0009-2614(87)87071-9" @default.
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