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Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H(−)+CH(4) → CH(4)+H(−)
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) an...
Wedi'i Gadw mewn:
| Cyhoeddwyd yn: | Molecules |
|---|---|
| Prif Awduron: | , |
| Fformat: | Artigo |
| Iaith: | Inglês |
| Cyhoeddwyd: |
MDPI
2013
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| Pynciau: | |
| Mynediad Ar-lein: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6270058/ https://ncbi.nlm.nih.gov/pubmed/23823873 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules18077726 |
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