10.6084/m9.figshare.97742.v1 Henry S. Rzepa Henry S. Rzepa Gaussian Job Archive for C9H18O6 figshare 2012 InChI=1S/C9H18O6/c1-7(2,10)12-14-9(5,6)15-13-8(3,4)11/h1-6H3 opt(calcfc,ts,noeigentest,cartesian) fr rwb97xd/6-311G(d,p) GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C9H18O6 C(OOC(OOC([O])(C)C)(C)C)([O])(C)C InChIKey=YFELZLLCOPCRAO-UHFFFAOYSA-N Freq Organic Chemistry 2012-11-19 13:33:45 Dataset https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H18O6/97742 Archive of work produced using the resources of the Imperial College High Performance Computing Service.