Quantitative Assessment of rPM6 for Fluorine- and Chlorine-Containing Metal Complexes: Comparison with Experimental, First-Principles, and Other Semiempirical Results

We report a reparameterization of PM6 parameters for fluorine and chlorine using our training set containing transition metal complexes. Spin unrestricted calculations with the resulting rPM6 (UrPM6) were examined quantitatively using two test sets: (i) the description of magnetic interactions in 25...

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Detalles Bibliográficos
Autores principales: Saito, Toru, Fujiwara, Manami, Takano, Yu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2018
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6321459/
https://www.ncbi.nlm.nih.gov/pubmed/30558286
http://dx.doi.org/10.3390/molecules23123332

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6321459/
https://www.ncbi.nlm.nih.gov/pubmed/30558286
http://dx.doi.org/10.3390/molecules23123332

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