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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)...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| 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 |