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- W2031643670 abstract "Ab initio calculations at the B3LYP, MP2, and CCSD(T) levels of theory were performed on the beryllium-containing compounds H–Be–X; X=F, Cl, Br. The calculations indicate that these linear molecules are very stable and correspond to deep minima on the potential energy surfaces for the reactions, Be+HX→BeX+H. The transition state for the forward reaction, barrier heights, and relative energies of the H–Be–X molecules, as well as the exothermicity of these reactions are determined at the MP4 level of theory." @default.
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- W2031643670 date "2002-09-01" @default.
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- W2031643670 title "A computational study of H–Be–X (X=F, Cl, Br) molecules" @default.
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- W2031643670 doi "https://doi.org/10.1016/s0166-1280(02)00087-8" @default.
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