Gaussian Job Archive for C7H11BrO2

dataset

posted on 2013-09-01, 05:45 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

Keywords

InChI=1S/C4H5Br.C3H6O2/c1-2-3-4-5;1-3(2,4)5/h2,4H,1H3;1-2H3/t3-;/m0./s1 InChIKey=AOGOEGDWBBHUQZ-DFWYDOINSA-N [O]C([O])(C)C.C(=C=CC)Br C7H11BrO2 opt(calcall,ts,noeigentest,cartesian)#wB97XD/6-311G(d,p)scrf=(cpc Organic Chemistry

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