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Electronic Structure of Nitrobenzene: A Benchmark Example of the Accuracy of the Multi-State CASPT2 Theory
[Image: see text] The electronic structure of nitrobenzene (C(6)H(5)NO(2)) has been studied by means of the complete active space self-consistent field (CASSCF) and multi-state second-order perturbation (MS-CASPT2) methods. To this end, an active space of 20 electrons distributed in 17 orbitals has...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2021
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8573753/ https://www.ncbi.nlm.nih.gov/pubmed/34677962 http://dx.doi.org/10.1021/acs.jpca.1c04595 |