
Citation: Jiying Liu, Zehua Li, Wenjing Zhang, Donghui Wei. Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C6H6 and B12H122-: A Computational Chemistry Experiment[J]. University Chemistry, 2025, 40(3): 186-192. doi: 10.12461/PKU.DXHX202406085

C6H6与B12H122-的分子轨道和核独立化学位移计算——推荐一个普适性的计算化学实验
English
Molecular Orbital and Nucleus-Independent Chemical Shift Calculations for C6H6 and B12H122-: A Computational Chemistry Experiment
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Key words:
- C6H6
- / B12H122-
- / Molecular orbital
- / Nucleus-independent chemical shift (NICS)
- / σ-aromaticity
- / π-aromaticity
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