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Ground-State Gas-Phase Structures of Inorganic Molecules Predicted by Density Functional Theory Methods
[Image: see text] We tested a battery of density functional theory (DFT) methods ranging from generalized gradient approximation (GGA) via meta-GGA to hybrid meta-GGA schemes as well as Møller–Plesset perturbation theory of the second order and a single and double excitation coupled-cluster (CCSD) t...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2017
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6645218/ https://www.ncbi.nlm.nih.gov/pubmed/31457376 http://dx.doi.org/10.1021/acsomega.7b01203 |