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Gaussian Job Archive for C6H3MnO5

dataset

posted on 2012-11-04, 10:50 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/C2H3O.4CO.Mn/c1-2-3;4*1-2;/h1H3;;;;;wB97XD/6-311G(d,p)Freq opt(calcfc,cartesian)fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C6H3MnO5 [Mn]([C][O])(C(=O)C)([C][O])([C][O])[C][O]InChIKey=KKKRYOJABRBESL-UHFFFAOYSA-N scrf=(cpcm,solvent=dib Organic Chemistry

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