%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C6H3MnO5 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H3MnO5/97170 %R 10.6084/m9.figshare.97170.v1 %2 https://ndownloader.figshare.com/files/142903 %2 https://ndownloader.figshare.com/files/142904 %2 https://ndownloader.figshare.com/files/142905 %2 https://ndownloader.figshare.com/files/142906 %2 https://ndownloader.figshare.com/files/142907 %K InChI=1S/C2H3O.4CO.Mn/c1-2-3;4*1-2;/h1H3;;;;; %K InChIKey=KKKRYOJABRBESL-UHFFFAOYSA-N %K [Mn]([C][O])(C(=O)C)([C][O])([C][O])[C][O] %K C6H3MnO5 %K Freq %K wB97XD/6-311G(d,p) %K scrf=(cpcm,solvent=dibutylether) %K # %K integral= %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare