Density functional efficiency in the calculations of vibrational frequencies and molecular structures of β-diketones


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Density functional theory (DFT) levels are employed to calculate the vibrational frequencies and geometrical data of β-diketones. We evaluate the relative performance of the different levels by comparing theoretical results to experimental values. The applied DFT levels in this work are B3LYP, BLYP, B3P86, B3PW91, BPW91, G96LYP, BP86, and G96PW91 with the standard 6-31G, 6-31G*, 6-31G**, 6-31+G**, 6-31++G**, 6-311G**, 6-311++G** basis sets. The best results are obtained at the B3LYP, B3PW91, and B3P86 levels.

作者简介

H. Azizi-Toupkanloo

Department of Chemistry

编辑信件的主要联系方式.
Email: Ho_azizi60@yahoo.com
伊朗伊斯兰共和国, Mashhad

S. Tayyari

Department of Chemistry

Email: Ho_azizi60@yahoo.com
伊朗伊斯兰共和国, Mashhad

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