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Gaussian Job Archive for C3H6MnNaO4

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posted on 2012-09-27, 12:51 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/C3H6.Mn.Na.4O/c1-3-2;;;;;;/h3H,1H2,2H3;;;;;;wB97XD/6-311G(d,p)Freq opt=(calcfc,ts,noeigentest,cartesian)fr rwb97xd/6-311G(d,p)GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C3H6MnNaO4 C(=C)C.[O][Mn]([O])([O])O[Na]InChIKey=YEEYKXMKYZYSRN-UHFFFAOYSA-N scrf=(Organic Chemistry

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