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Gaussian Job Archive for C12H13ClN2

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posted on 2013-01-07, 07:51 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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    InChI=1S/C6H7N.C6H6N.Cl/c2*7-6-4-2-1-3-5-6;/h1-5H,7H2;1-5,7H;InChIKey=SOFVMOILRUAAHB-UHFFFAOYSA-N[NH]c1ccccc1.Nc1ccccc1.[Cl]C12H13ClN2rwb97xd/6-311G(d,p)opt(calcall,ts,noeigentest,cartesian)scrf(cpcm,Organic Chemistry

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