%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C7H3MnO6 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H3MnO6/97168 %R 10.6084/m9.figshare.97168.v1 %2 https://ndownloader.figshare.com/files/142893 %2 https://ndownloader.figshare.com/files/142894 %2 https://ndownloader.figshare.com/files/142895 %2 https://ndownloader.figshare.com/files/142896 %2 https://ndownloader.figshare.com/files/142897 %K InChI=1S/C2H3O.5CO.Mn/c1-2-3;5*1-2;/h1H3;;;;;; %K InChIKey=HSHGZSOJMSYWAG-UHFFFAOYSA-N %K [Mn]([C][O])(C(=O)C)([C][O])([C][O])[C][O].[C]=O %K C7H3MnO6 %K Freq %K wB97XD/6-311G(d,p) %K # %K scf=(fermi,maxcycles=512,vshift=400) %K scrf= %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare