Gaussian Job Archive for C9H18O6 Henry S. Rzepa 10.6084/m9.figshare.97732.v1 https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H18O6/97732 Archive of work produced using the resources of the Imperial College High Performance Computing Service. 2012-11-19 06:38:46 InChI=1S/C3H6O4.2C3H6O/c1-3(2)4-6-7-5-3;2*1-3(2)4/h1-2H3;2*1-2H3 InChIKey=WHZHUDSQJPTZFY-UHFFFAOYSA-N C(=O)(C)C.C(=O)(C)C.O1OOOC1(C)C C9H18O6 rwb97xd/6-31g(d,p) irc=(maxpoints=150,calcfc,recalc=5,maxcycle=40,ti Organic Chemistry