Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods

[Image: see text] The connectivity-based hierarchy (CBH) protocol for computing accurate reaction enthalpies developed by Sengupta and Raghavachari is tested for fast ab initio methods (PBEh-3c, HF-3c, and HF/STO-3G), tight-binding density functional theory (DFT) methods (GFN-xTB, DFTB, and DFTB-D3)...

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Detalles Bibliográficos
Autores principales: Kromann, Jimmy C., Welford, Alexander, Christensen, Anders S., Jensen, Jan H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2018
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641226/
https://www.ncbi.nlm.nih.gov/pubmed/31458662
http://dx.doi.org/10.1021/acsomega.8b00189

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641226/
https://www.ncbi.nlm.nih.gov/pubmed/31458662
http://dx.doi.org/10.1021/acsomega.8b00189

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