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- W2371569391 abstract "Structures and vibrational frequencies of Glycine molecular configuration(IP) are calculated by using HF, MP2 and five density functional theory(DFT) methods. On the basis of the comparison between calculated and experimental results, a superior-relation is obtained. The B3LYP method is superior to the others in optimizing structures; it is necessary to adjust vibrational frequencies by using scaled factors; the DFT methods are superior to MP2 and HF methods in the unscaled condition." @default.
- W2371569391 created "2016-06-24" @default.
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- W2371569391 date "2003-01-01" @default.
- W2371569391 modified "2023-09-25" @default.
- W2371569391 title "STRUCTURES AND VIBRATIONAL FREQUENCIES OF GLYCINE MOLECULE: A THEORETICAL STUDY" @default.
- W2371569391 hasPublicationYear "2003" @default.
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