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Calculation of Heats of Formation for Zn Complexes: Comparison of Density Functional Theory, Second Order Perturbation Theory, Coupled-Cluster and Complete Active Space Methods
Heats of formation were predicted for nine ZnX complexes (X= Zn, H, O, F(2), S, Cl, Cl(2), CH(3), (CH(3))(2)) using fourteen density functionals, MP2 calculations and the CCSD and CCSD(T) coupled-cluster methods. Calculations utilized the correlation consistent cc-pVTZ and aug-cc-pVTZ basis sets. He...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2013
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3881291/ https://ncbi.nlm.nih.gov/pubmed/24409106 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct400856g |
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