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Gaussian Job Archive for C7H9NO2S2

dataset

posted on 2012-11-26, 11:30 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/C7H9NO2S2/c1-4(8)5(6(9)10)7(11-2)12-3/h1-3H3 opt(calcfc,ts,noeigentest)fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C7H9NO2S2 C(=[N])([C]([C](SC)SC)C(=O)[O])C InChIKey=JTAZIGOUTRPSPL-UHFFFAOYSA-N integral=grid=ultrafi Organic Chemistry

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