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Gaussian Job Archive for C8H8ClN

dataset

posted on 2013-03-03, 11:16 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/C8H8N.Cl/c1-2-4-8-7(3-1)5-6-9-8;/h1-5,9H,6H2;pop(savenbos)scrf(cpcm,solvent=methanol)wB97XD/6-311G(d,p)opt fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C8H8ClN c1ccc2c(c1)[CH]CN2.[Cl]InChIKey=YBCOTBIBKYFNPQ-UHFFFAOYSA-N Fre Organic Chemistry

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