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Gaussian Job Archive for C5H12O2

dataset

posted on 2014-10-31, 09:20 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/C5H12O2/c1-3-5(7)4(2)6/h4-7H,3H2,1-2H3/t4-,5-/m0/s1 scrf=(cpcm,solvent=chloroform)wB97XD/6-311G(d,p)opt fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C5H12O2 [C@H]([C@@H](O)CC)(O)C InChIKey=XLMFDCKSFJWJTP-WHFBIAKZSA-N geom=connectiv Organic Chemistry

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