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运用密度泛函理论（DFT）B3LYP方法和半经验 MO（MINDO/3,MNDO,AM1和PM3）方法系统计算了全部21种多异氰基立方烷的生成热.首先,在DFT-B3LYP/6-31G水平下通过不破裂立方烷笼状骨架（亦即选择立方烷为参考物）的等键反应设计,精确计算了8种多异氰基立方烷的生成热;发现B3LYP/6.31G＊结果分别地均与上述4种半经验MO方法求得的生成热之间存在良好的线性关系（相关系数均在0.9971以上）,且以PM3法得到的生成热结果最好.其次,其他13种多异氰基立方烷的精确生成热借助上述线性关系通过校正对应的PM3结果而获得.多异氰基立方烷的生成热很高,且随-CN基数目的增加而线性地增大,表明它们属于极具潜力的“新一代高能量密度材料（HEDM）”而具开发价值.
The heat of formation of all 21 polyisocyano-carbonanes was calculated by the method of density functional theory (DFT) B3LYP and semi-empirical MO (MINDO / 3, MNDO, AM1 and PM3) -31G level by non-broken cubic cage cage (ie, the choice of cubic alkane as the reference) the same key reaction design, accurate calculation of the eight kinds of polyisocyanoaldehyde heat of formation; found B3LYP / 6.31G * results There was a good linear relationship between the heat generated by the above four semi-empirical MO methods respectively (the correlation coefficients were all above 0.9971), and the PM3 method had the best heat of generation. Second, the other 13 species The exact heat of formation of isocyano-cubane was obtained by correcting the corresponding PM3 results with the linearity described above.The polyisocyano-cubane has a very high heat of formation and increases linearly with the number of -CN groups, indicating that they belong to Great potential for “a new generation of high-energy-density materials (HEDM)” and development value.