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Geometrical structure and vibration frequencies of stable conformers of the allylbenzene molecule were studied at the HF, MP, and DFT levels of theory using the 6-31G** basis set. Two stable conformers, close in energy (0.44 kcal/mol at the MP4/6-31G** level), were found. The corresponding energy barrier heights between them is only 2.7 kcal/mol (MP4/6-31G**). This description of the allylbenzene...
The structure and conformational stability of ethyl pseudohalides CH3CH2 — XCN (X = O, S, Se) were investigated using ab initiocalculations at the MP2 level of theory with a triple-ζ basis set augmented with polarization and diffusion functions. Full optimization was performed on the minimum energy structures as well as on the transition state forms. The relative stabilities of rotational conformers...
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