Gaussian Job Archive for C5H3NO2S

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Gaussian Job Archive for C5H3NO2S

2012-11-19T09:45:46Z (GMT) by Henry S. Rzepa

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

Categories

Organic Chemistry

Keyword(s)

InChI=1S/C4H3NS.CO2/c1-3-4(2-6)5-3;2-1-3/h1H3; InChIKey=QFMNHZOVIXWNFB-UHFFFAOYSA-N C1(=C([N]1)[C][S])C.C(=O)=O C5H3NO2S rwb97xd/6-311G(d,p) irc(maxpoints=250,maxcycle=40,calcall,maxcycle=4

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