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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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Dettagli Bibliografici
Autori principali: Hall, Michelle Lynn, Zhang, Jing, Bochevarov, Arteum D., Friesner, Richard A.
Natura: Artigo
Lingua:Inglês
Pubblicazione: 2010
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Accesso online: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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