测定化学硬度的最佳方法(HF、MP2和B3LYP)的确定

Q3 Biochemistry, Genetics and Molecular Biology

Turkish Computational and Theoretical Chemistry Pub Date : 2018-12-15 DOI:10.33435/TCANDTC.379540

Zinet Zaim, T. Sayin, K. Sayın, Duran Karakaş

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引用次数: 3

摘要

计算了62种分子在18个不同等级上的化学硬度。在每个级别的优化结果中没有观察到虚频率。研究了硬度实验值与硬度计算值的相关性。为了对调查结果进行分析，计算了各层次的相关系数和尺度因子。结果表明，HF方法在计算化学硬度和分子轨道能方面优于B3LYP和MP2方法。

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Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness

Chemical hardness of 62 molecules are calculated at different 18 levels. No imaginary frequency is observed in optimization results for each level. Correlation between experimental and calculated hardness values are investigated. To analyze this investigation, correlation coefficient and scale factor are calculated for each level. As a result, HF method is better in the calculation of chemical hardness and molecular orbital energy than B3LYP and MP2 methods.

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来源期刊

Turkish Computational and Theoretical Chemistry Biochemistry, Genetics and Molecular Biology-Biochemistry, Genetics and Molecular Biology (miscellaneous)

CiteScore

2.40

自引率

0.00%

发文量