%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C9H18O6 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H18O6/97753 %R 10.6084/m9.figshare.97753.v1 %2 https://ndownloader.figshare.com/files/224157 %2 https://ndownloader.figshare.com/files/224158 %2 https://ndownloader.figshare.com/files/224159 %2 https://ndownloader.figshare.com/files/224160 %2 https://ndownloader.figshare.com/files/224161 %K InChI=1S/C3H6O4.2C3H6O/c1-3(2,4)6-7-5;2*1-3(2)4/h1-2H3;2*1-2H3 %K opt(calcfc,ts,noeigentest) %K Freq %K fr %K rwb97xd/6-311G(d,p) %K GenChk %K SCRF=Check %K Guess=TCheck %K Geom=AllCheck %K #N %K C9H18O6 %K C([O])(OO[O])(C)C.C(=O)(C)C.O=C(C)C %K InChIKey=YNJMWFDNEIMXRL-UHFFFAOYSA-N %K integral=grid=ul %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare