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Gaussian Job Archive for C30H40Fe2Ge2N4O8

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posted on 2014-09-21, 07:55 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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    InChI=1S/C22H42Ge2N4.8CO.2Fe/c1-13(2)25-17(9)18(10)26(14(3)4)21(25)23-24-22-27(15(5)6)19(11)20(12)28(22)16(7)8;8*1-2;;/h13-16,21-22H,1-12H3;;;;;;;;;;InChIKey=MADOXPPGJAIAKX-UHFFFAOYSA-N[Ge@@]1([Ge]([Fe]1([C][O])([C][O])([C][O])[C][O])[C@H]1N(C(=C(N1C(C)C)C)C)C(C)C)([Fe]([C][O])([C][O])([C][O])[C][O])[C@H]1N(C(=C(N1C(C)C)C)C)C(C)CC30H40Fe2Ge2N4O8wB97XD/6-311G(d,p)scrf=(cpcm,solvent=toluene)output=wfnintegral=gOrganic Chemistry

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