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Theoretical Study of the Microhydration the Chemical Warfare Agent Sulfur Mustard
[Image: see text] A microhydration study of sulfur mustard (SM) was carried out using M06-2X, B3LYP, B3LYP-D3, and MP2 levels of theory with the 6-311++G(2d,2p) basis set. The changes in energetics, structural parameters and vibrational wavenumbers following the addition of up to three discrete wate...
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| 出版年: | ACS Omega |
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| 主要な著者: | , , |
| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
American Chemical Society
2020
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| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7003240/ https://ncbi.nlm.nih.gov/pubmed/32039318 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acsomega.9b03061 |
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