Benchmark study on the smallest bimolecular nucleophilic substitution reaction: H⁻+CH₄-->CH₄+H⁻.
نویسندگان
چکیده
We report here a benchmark study on the bimolecular nucleophilic substitution (S(N)2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density functional methods are compared for their reliability regarding these reference data.
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ورودعنوان ژورنال:
- Molecules
دوره 18 7 شماره
صفحات -
تاریخ انتشار 2013