评 Xinli Song、Jicun Li、Hua Hou 和 Baoshan Wang 的论文“新型含能材料：四嗪-四嗪-四氧化物（TTTO）的广泛理论研究”。
Comment on the paper "Extensive theoretical studies of a new energetic material: tetrazino-tetrazine-tetraoxide (TTTO)" by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang.
出版信息
J Comput Chem. 2012 Sep 15;33(24):1967-8. doi: 10.1002/jcc.23015. Epub 2012 May 28.
PMID:22641386
Abstract
Discrepancies are noted in the implementation and presentation of the ccCA methodology in a previous publication, "Extensive Theoretical Studies of a New Energetic Material: Tetrazino-tetrazine-tetraoxide (TTTO)" by Xinli Song, Jicun Li, Hua Hou, and Baoshan Wang. The enthalpy of formation for TTTO has been re-evaluated using the correct implementation of the ccCA methodology, demonstrating the results to be comparable to those of other ab initio composite methods.
摘要
在之前发表的一篇题为“新型高能材料：四嗪-四嗪-四氧化物（TTTO）的广泛理论研究”的文章中，Xinli Song、Jicun Li、Hua Hou 和 Baoshan Wang 在 ccCA 方法的实施和呈现方面存在差异。通过正确实施 ccCA 方法重新评估了 TTTO 的生成焓，结果与其他从头算复合方法的结果相当。
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