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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...
| 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/PMC5729545/ https://www.ncbi.nlm.nih.gov/pubmed/29140697 http://dx.doi.org/10.1021/acs.jctc.7b00921 |