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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...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7003240/ https://www.ncbi.nlm.nih.gov/pubmed/32039318 http://dx.doi.org/10.1021/acsomega.9b03061 |