AbstractStewart's new semi‐empirical method MNDO‐PM3 (PM3) is compared with the well known Dewar's AMl method in the study of nitrosubstituted compounds, and some energetic materials. PM3 method shows better performances than the AMl one. Adjacent lone pair/lone pair repulsion are better described at PM3 level and the known systematic correction of about −9 kcal/mol for each C‐NO2group of the AMl method becomes +3.5 kcal/mol at PM3 level. PM3 results for N‐NO2containing compounds are directly comparable with experimental gas p
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机译：摘要 在硝基取代化合物和一些含能材料的研究中，将Stewart的新型半经验方法MNDO-PM3（PM3）与著名的杜瓦AMl方法进行了比较。PM3 方法比 AMl 方法显示出更好的性能。在PM3水平上可以更好地描述相邻的孤对/孤对排斥，并且AMl方法的每个C-NO2基团的已知系统校正约为−9 kcal/mol，在PM3水平下变为+3.5 kcal/mol。含N-NO2化合物的PM3结果与实验气体p直接相当
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