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Gaussian Job Archive for C3H13NO4

dataset

posted on 2012-09-22, 15:55 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/C3H7O.H3NO.H2O.HO/c1-3(2)4;1-2;;/h4H,1-2H3;2H,1H2;1H2;1H scrf(cpcm,solvent=water)fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C3H13NO4 [C](O)(C)C.[OH].ON.O InChIKey=CGOUQCWXAFMVRV-UHFFFAOYSA-N integral=grid=ultrafine Organic Chemistry

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