Density functional molecular orbital calculations are used to show the existence of two non-cubic isomeric structures of cubane and nitrated cubane. The isomers are shown to have no imaginary frequencies and are thus at a minimum on the potential energy surface. The calculations indicate the isomers are slightly more stable than the cubic structures.

中文翻译：

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古巴和硝化古巴非立方异构体的密度泛函预测。

密度泛函分子轨道计算用于显示古巴和硝化古巴两个非立方异构体结构的存在。异构体显示没有虚数频率，因此在势能面上最小。计算表明，异构体比立方结构更稳定。