...cture;thermal stability; 锰配合物;叠氮基团;晶体结构;热性能; Keywords tetrazine;azide group;quantum chemical calculation;heat of formation; 四嗪;叠氮基;量化计算;生成热;
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quantum chemical calculation am 量子化学计算
PM3 quantum chemical calculation PM3量子化学计算
quantum chemical calculation method 量子化学计算方法
semiempirical quantum chemical calculation 半经验量化方法
pm 3 quantum chemical calculation pm量子化学计算
The quantum chemical calculation verifies the validity of the above conclusion.
量子化学的计算证明了上述结论的正确性。
The absorption spectrum by using CIS method of quantum chemical calculation agrees with the experimental spectrum.
由量化计算中的CIS方法所获得的吸收谱理论值与实验值吻合较好。
In this paper AM1 semiempirical quantum chemical calculation was used to study the motion of phenyl rings in PEEK chains.
本文使用AM 1半经验量子化学计算研究了苯环在PEEK链内的运动。
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