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- W2031725612 abstract "Abstract We carried out SCF and MP2 calculations on the corner-bridged (1, C3v), edge-bridged (2, C2v) and face-bridged (3, C3v) structures of CH4…X− (X=F, Cl, Br, I). Our study shows that the relative stabilities of the structures 1–3 decrease in the order 1>2>>3, that 1 is the only minimum-energy structure, and that the stabilization energies of the structure 1 decrease in the order X− = F−2 > Cl−> Br− > I−. The CH…X− interaction energies are estimated to be 6.1, 2.7, 2.5 and 2.0 kcal/mol for X=F, Cl, Br and I, respectively." @default.
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- W2031725612 date "1991-05-01" @default.
- W2031725612 modified "2023-09-27" @default.
- W2031725612 title "Interaction energies associated with short intermolecular contacts of CH bonds. 4. Ab initio computational study of CH…anion interactions in CH4…X− (X=F, Cl, Br, I)" @default.
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- W2031725612 doi "https://doi.org/10.1016/0009-2614(91)87147-4" @default.
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