Comparison Between PBE-D3, B3LYP, B3LYP-D3 and MP2 Methods for Quantum Mechanical Calculations of Polarizability and IR-NMR Spectra in C24 Isomers, Including a Novel Isomer with D2d Symmetry
Nano-Structures & Nano-Objects（2023）
关键词
C24 isomers,Polarizability,Spectra,PBE-D3 method,B3LYP method,MP2 method
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