{"title":"测定化学硬度的最佳方法(HF、MP2和B3LYP)的确定","authors":"Zinet Zaim, T. Sayin, K. Sayın, Duran Karakaş","doi":"10.33435/TCANDTC.379540","DOIUrl":null,"url":null,"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.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2018-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Detemination of The Best Method (HF, MP2 and B3LYP) in Calculation of Chemical Hardness\",\"authors\":\"Zinet Zaim, T. Sayin, K. Sayın, Duran Karakaş\",\"doi\":\"10.33435/TCANDTC.379540\",\"DOIUrl\":null,\"url\":null,\"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.\",\"PeriodicalId\":36025,\"journal\":{\"name\":\"Turkish Computational and Theoretical Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2018-12-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Turkish Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.33435/TCANDTC.379540\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Biochemistry, Genetics and Molecular Biology\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Turkish Computational and Theoretical Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33435/TCANDTC.379540","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
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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