%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C6H3MnO5 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H3MnO5/96212 %R 10.6084/m9.figshare.96212.v1 %2 https://ndownloader.figshare.com/files/100306 %2 https://ndownloader.figshare.com/files/100307 %2 https://ndownloader.figshare.com/files/100308 %2 https://ndownloader.figshare.com/files/100309 %2 https://ndownloader.figshare.com/files/100310 %K InChI=1S/5CO.CH3.Mn/c5*1-2;;/h;;;;;1H3; %K InChIKey=KJJLHDHVFFAISC-UHFFFAOYSA-N %K [Mn]([C][O])([C][O])([C][O])([C][O])([C][O])C %K C6H3MnO5 %K irc=(maxpoints=250,recalc=4,calcfc,maxcycle=40,tight,stepsize=6) %K wb9 %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare