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Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study
We have performed a hierarchical ab initio benchmark and DFT performance study of D(2)Ch•••A(−) chalcogen bonds (Ch = S, Se; D, A = F, Cl). The ab initio benchmark study is based on a series of ZORA‐relativistic quantum chemical methods [HF, MP2, CCSD, CCSD(T)], and all‐electron relativistically con...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
John Wiley & Sons, Inc.
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7986859/ https://ncbi.nlm.nih.gov/pubmed/33543482 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26489 |
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