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Gaussian Job Archive for C4H14N4O2

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posted on 2014-11-24, 07:47 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/C3H8NO2.CH6N3/c1-3(5,6)4-2;2-1(3)4/h4-5H,1-2H3;2-4H2/t3-;/m0./s1 wB97XD/6-311G(d,p)Freq opt=(calcfc,ts,noeigentest,cartesian)fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C4H14N4O2 [C@](O)(C)(NC)[O].C(=[NH2])(N)N InChIKey=PIIVJNUNTUSKTI-DFWYDOINSA-N scrf=(Organic Chemistry

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