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Continuous Localized Orbital Corrections to Density Functional Theory: B3LYP-CLOC
Our previous works have demonstrated the ability of our localized orbital correction (LOC) methodology to greatly improve the accuracy of various thermochemical properties at the stationary points of the Density Functional Theory (DFT) reaction coordinate (RC). Herein we extend this methodology from...
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| Main Authors: | , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3030200/ https://ncbi.nlm.nih.gov/pubmed/21286233 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100418n |
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