TY - DATA T1 - Gaussian Job Archive for C6H3MnO5 PY - 2012/10/02 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H3MnO5/96212 DO - 10.6084/m9.figshare.96212.v1 L4 - https://ndownloader.figshare.com/files/100306 L4 - https://ndownloader.figshare.com/files/100307 L4 - https://ndownloader.figshare.com/files/100308 L4 - https://ndownloader.figshare.com/files/100309 L4 - https://ndownloader.figshare.com/files/100310 KW - InChI=1S/5CO.CH3.Mn/c5*1-2;;/h;;;;;1H3; KW - InChIKey=KJJLHDHVFFAISC-UHFFFAOYSA-N KW - [Mn]([C][O])([C][O])([C][O])([C][O])([C][O])C KW - C6H3MnO5 KW - irc=(maxpoints=250,recalc=4,calcfc,maxcycle=40,tight,stepsize=6) KW - wb9 KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -