Gaussian Job Archive for C6H3MnO5 Henry S. Rzepa 10.6084/m9.figshare.97167.v1 https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H3MnO5/97167 Archive of work produced using the resources of the Imperial College High Performance Computing Service. 2012-11-04 09:39:32 InChI=1S/C2H3O.4CO.Mn/c1-2-3;4*1-2;/h1H3;;;;; InChIKey=KKKRYOJABRBESL-UHFFFAOYSA-N [Mn]([C][O])(C(=O)C)([C][O])([C][O])[C][O] C6H3MnO5 wB97XD/6-311G(d,p) Freq # integral=grid=ultrafine scf=(fermi,maxcycl Organic Chemistry