Cargando…
Origin of the Failure of Density Functional Theories in Predicting Inverted Singlet–Triplet Gaps
[Image: see text] Recent experimental and theoretical studies have shown several new organic molecules that violate Hund’s rule and have the first singlet excited state lower in energy than the first triplet excited state. While many correlated single reference wave function methods have successfull...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2022
|
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8900124/ https://www.ncbi.nlm.nih.gov/pubmed/35147428 http://dx.doi.org/10.1021/acs.jpca.1c10492 |