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Gaussian Job Archive for C12H11NO2S2

dataset

posted on 2012-11-26, 12:39 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/C12H11NO2S2/c1-16-12(17-2)9(11(14)15)10(13)8-6-4-3-5-7-8/h3-7H,1-2H3 Freq opt(calcfc,ts,noeigentest)fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C12H11NO2S2 C(=[N])([C]([C](SC)SC)C(=O)[O])c1ccccc1 InChIKey=VHWSIRRRJZIJOJ-UHFFFAOYSA-N integral=grid=ul Organic Chemistry

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