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

作     者：Azizi-Toupkanloo, H. Tayyari, S. F. 

作者机构：Ferdowsi Univ Mashhad Dept Chem Mashhad Iran 

出 版 物：《JOURNAL OF STRUCTURAL CHEMISTRY》 (结构化学杂志)

年 卷 期：2016年第57卷第1期

页      面：65-75页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Ferdowsi University of Mashhad 

主　　题：density functional theory vibrational frequencies geometrical parameters regression parameters 

摘      要：Density functional theory (DFT) levels are employed to calculate the vibrational frequencies and geometrical data of beta-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.