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Gaussian Job Archive for C12H12FeO2

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posted on 2014-10-31, 09:45 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/C7H7O2.C5H6.Fe/c1-5-3-2-4-6(5)7(8)9;1-2-4-5-3-1;/h2-4H,1H3,(H,8,9);1-4H,5H2;scrf=(cpcm,solvent=chloroform)wB97XD/6-311G(d,p)optfrrwb97xd/6-311G(d,p)GenChkSCRF=CheckGuess=TCheckGeom=AllCheck#NC12H12FeO2C1C=CC=C1.C(=O)(O)[C@@]1(C(=CC=C1)C)[Fe]InChIKey=KYQVSGMPWSOFQF-UHFFFAOYSA-Ngeom=connectivOrganic Chemistry

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