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Accurate Excited-State Geometries: A CASPT2 and Coupled-Cluster Reference Database for Small Molecules
[Image: see text] We present an investigation of the excited-state structural parameters determined for a large set of small compounds with the dual goals of defining reference values for further works and assessing the quality of the geometries obtained with relatively cheap computational approache...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2017
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5729545/ https://ncbi.nlm.nih.gov/pubmed/29140697 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00921 |
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