TY - DATA T1 - Gaussian Job Archive for C9H18O6 PY - 2012/11/19 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H18O6/97732 DO - 10.6084/m9.figshare.97732.v1 L4 - https://ndownloader.figshare.com/files/224066 L4 - https://ndownloader.figshare.com/files/224067 L4 - https://ndownloader.figshare.com/files/224068 L4 - https://ndownloader.figshare.com/files/224069 L4 - https://ndownloader.figshare.com/files/224070 KW - InChI=1S/C3H6O4.2C3H6O/c1-3(2)4-6-7-5-3;2*1-3(2)4/h1-2H3;2*1-2H3 KW - InChIKey=WHZHUDSQJPTZFY-UHFFFAOYSA-N KW - C(=O)(C)C.C(=O)(C)C.O1OOOC1(C)C KW - C9H18O6 KW - rwb97xd/6-31g(d,p) KW - irc=(maxpoints=150,calcfc,recalc=5,maxcycle=40,ti KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -