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Gaussian Job Archive for C8H8

dataset

posted on 2014-01-12, 08:07 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/C8H8/c1-2-4-8-6-5-7(8)3-1/h1-8H/t7-,8+Freq opt=(calcfc,ts,noeigentest)fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C8H8 [C@H]12[CH][CH][CH][CH][C@H]1C=C2 InChIKey=ODPJJUMAGHWOOY-OCAPTIKFSA-N integral=grid=u Organic Chemistry

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