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Gaussian Job Archive for C12H12

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posted on 2012-11-29, 16:02 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/C12H12/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H/b2-1-,3-1-,4-2-,5-3+,6-4+,7-5+,8-6+,9-7-,10-8-,11-9?,12-10?,12-11-Freqopt(calcfc,ts,noeigentest)wB97XD/6-311G(d,p)frrwb97xd/6-311G(d,p)GenChkSCRF=CheckGuess=TCheckGeom=AllCheck#NC12H12[CH]1[CH]C=C[CH][CH]C=CC=CC=C1InChIKey=KWULAWFQRPFWEH-DHJMPNSSSA-Noutput=wfnOrganic Chemistry

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