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Gaussian Job Archive for C11H16O2

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posted on 2012-10-05, 12:12 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/C6H8.C5H8O2/c1-2-4-6-5-3-1;1-3-5(6)7-4-2/h1-4H,5-6H2;3H,1,4H2,2H3InChIKey=USKLDSQPUBZPIG-UHFFFAOYSA-NO=C(OCC)C=C.C1=CC=CCC1C11H16O2b3lyp/6-311g(d,p)irc(calcfc,recalc=10,maxpoints=150,maxcycle=40)Organic Chemistry

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