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Hartree–Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
Semilocal density functional theory predictions for the barrier heights of representative hydrogen transfer, heavy-atom transfer, and nucleophilic substitution reactions are significantly improved in non-self-consistent calculations using Hartree–Fock orbitals. Orbitals from hybrid calculations yiel...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American Institute of Physics
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2809668/ https://ncbi.nlm.nih.gov/pubmed/18601322 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.2940738 |
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