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Gaussian Job Archive for C7H11BrO2

dataset

posted on 2013-09-01, 05:43 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/C4H5BrO.C3H6O/c1-3-4(2-5)6-3;1-3(2)4/h2-3H,1H3;1-2H3/b4-2+;/t3-;/m1./s1 InChIKey=CMPZQRHFMZRSMB-OKFIYUROSA-N C(=O)(C)C.O1[C@@H](C1=CBr)C C7H11BrO2 wB97XD/6-311G(d,p)irc=(maxpoints=200,calcfc,recalc=4,maxcycle=40,ti Organic Chemistry

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