Cargando…
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...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley & Sons, Inc.
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7986859/ https://www.ncbi.nlm.nih.gov/pubmed/33543482 http://dx.doi.org/10.1002/jcc.26489 |