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Assessment of the ‘6–31+G** + LANL2DZ Mixed Basis Set Coupled with Density Functional Theory Methods and Effective Core Potential: Prediction of Heats of Formation and Ionization Potentials for First Row Transition Metal Complexes
Computational chemists have long demonstrated great interest in finding ways to reliably and accurately predict the molecular properties for transition metal containing complexes. This manuscript is a continuation of our validation efforts of Density Functional Theory (DFT) methods when applied to t...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2774255/ https://ncbi.nlm.nih.gov/pubmed/19691271 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp807643p |
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