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Gaussian Job Archive for C13H14N2O6

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posted on 2012-11-08, 20:38 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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    InChI=1S/C13H9N2O4.2H2O.H/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;;;/h1-4H,5-6H2,(H,14,16,17);2*1H2;scrf(cpcm,solvent=water)wB97XD/6-311G(d,p)frrwb97xd/6-311G(d,p)GenChkSCRF=CheckGuess=TCheckGeom=AllCheck#NC13H14N2O6O=C1NC(=O)CC[C]1N1C(=O)c2c(C1=O)cccc2.O.O.[H]InChIKey=DNVPRNLVHQRYCB-UHFFFAOYSA-Nopt(calcfc,ts,noeigentesOrganic Chemistry

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