Cargando…
Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species
Atomic charge and its distribution across molecules provide important insight into chemical behavior. Though there are many studies on various routes for the determination of atomic charge, there are few studies that examine the broader impact of basis set and quantum method used over many types of...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2023
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10154537/ https://www.ncbi.nlm.nih.gov/pubmed/37153525 http://dx.doi.org/10.3389/fchem.2023.1152500 |