TY - DATA T1 - Gaussian Job Archive for C6H12 PY - 2012/10/12 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H12/96400 DO - 10.6084/m9.figshare.96400.v1 L4 - https://ndownloader.figshare.com/files/100616 L4 - https://ndownloader.figshare.com/files/100617 L4 - https://ndownloader.figshare.com/files/100618 L4 - https://ndownloader.figshare.com/files/100619 L4 - https://ndownloader.figshare.com/files/100620 KW - InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2 KW - InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N KW - C1CCCCC1 KW - C6H12 KW - irc(calcall,maxpoints=150,maxcycle=40,lqa,tight,stepsize=10) KW - rwb97xd KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -