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Gaussian Job Archive for BrH9O4

dataset

posted on 2015-02-27, 19:39 authored by Henry S. RzepaHenry S. Rzepa

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

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Organic chemistry not elsewhere classified

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InChI=1S/Br.4H2O.H/h;4*1H2;wb97xd/6-311++g(2d,2p)Freq opt=(calcfc,cartesian,maxcycles=500)RwB97XD/6-311++G(2d,2p GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N BrH9O4 O.O.O.O.[Br].[H]InChIKey=KKALYZTWNDJKTG-UHFFFAOYSA-N geo Organic Chemistry

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