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• W2092133325 abstract "The ground state vinylidene–acetylene isomerization was investigated by ab initio molecular electronic structure theory. The coupled-cluster method with single, double, and noniterative inclusion of triple excitations [CCSD(T)]; with single, double, and noniterative inclusion of triple and quadruple excitations [CCSD(TQ)]; and with full single, double, and triple excitations (CCSDT) were used to treat the effect of electron correlation. Several correlation-consistent polarized valence basis sets, cc-pVXZ, were employed. Theoretical limiting values of the energetics of the reaction were then deduced from the series of computations. With zero-point energy correction, the energy of reaction is −42.95 kcal/mol and the reaction barrier is 1.5 kcal/mol. Both agree excellently with experimental values." @default.
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• W2092133325 date "1997-02-22" @default.
• W2092133325 modified "2023-10-16" @default.
• W2092133325 title "Extended <i>ab initio</i> studies of the vinylidene–acetylene rearrangement" @default.
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• W2092133325 doi "https://doi.org/10.1063/1.473422" @default.
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