Gaussian Job Archive for C6H3MnO5 Henry S. Rzepa 10.6084/m9.figshare.97169.v1 https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H3MnO5/97169 Archive of work produced using the resources of the Imperial College High Performance Computing Service. 2012-11-04 10:50:58 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