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Harmonic and Anharmonic Vibrational Computations for Biomolecular Building Blocks: Benchmarking DFT and Basis Sets by Theoretical and Experimental IR Spectrum of Glycine Conformers

Ruiqin Xu,Zhongming Jiang,Qin Yang,Julien Bloino,Malgorzata Biczysko

JOURNAL OF COMPUTATIONAL CHEMISTRY（2024）

引用 6|浏览11
关键词
benchmark,biomolecules,database,DFT,vibrational spectroscopy,VPT2
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