A study of nitrogen oxides by using dens
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Branko S. Jursic
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Article
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1996
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John Wiley and Sons
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English
β 459 KB
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Ab initio and density functional theory (DFT) methods have been applied to generated geometries of chemical systems built only from nitrogen and oxygen. The results of hybrid, local, and nonlocal DFT methods were compared with ab initio HF and MP2 methods. The suitability of DFT methods for modeling