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

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Turkish Computational and Theoretical Chemistry
Volume:2 Issue:2
Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness

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

Authors : Zinet ZAİM, Tuba ALAGÖZ SAYIN, Koray SAYIN, Duran KARAKAŞ

Pages : 7-15

Doi:10.33435/tcandtc.379540

View : 23 | Download : 10

Publication Date : 2018-12-15

Article Type : Research Paper

Abstract :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.
Keywords : Molecular Orbital Energy, Chemical Hardness, HF, B3LYP, MP2

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