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Gaussian Job Archive for C12H9NO2S2

dataset

posted on 2012-12-11, 12:57 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/C12H9NO2S2/c14-11-9(12-16-6-7-17-12)10(13-15-11)8-4-2-1-3-5-8/h1-5H,6-7H2 opt(cartesian)integral=grid=ultrafine fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C12H9NO2S2 C1(=NOC(=O)C1=C1SCCS1)c1ccccc1 InChIKey=DDUODNASVJFNPY-UHFFFAOYSA-N Freq Organic Chemistry

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