For the structure with Oh symmetry, the DVM-Xa results shows that the electronic configuration of ground state is non magnetic, and is disagreement with experimental data.

 
  • 對于具有O_h點(diǎn)群對稱(chēng)性的結構,分子軌道的結果表明該團簇的基態(tài)是順磁性的,與實(shí)驗結果不相容;
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