%0 Generic %A Rzepa, Henry S. %D 2015 %T Gaussian Job Archive for C6H18O7 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H18O7/1604768 %R 10.6084/m9.figshare.1604768.v1 %2 https://ndownloader.figshare.com/files/2442847 %2 https://ndownloader.figshare.com/files/2442848 %2 https://ndownloader.figshare.com/files/2442849 %2 https://ndownloader.figshare.com/files/2442850 %2 https://ndownloader.figshare.com/files/2442851 %K InChI=1S/C4H9O2.C2H3O2.3H2O/c1-6-4-2-3-5;1-2(3)4;;;/h5H,1-4H2;1H3;3*1H2 %K InChIKey=VERMSCZRQPPWII-UHFFFAOYSA-N %K C(CCO)O[CH2].O.O=C(C)[O].O.O %K C6H18O7 %K opt(calcall,ts,noeigentest,cartesian) %K wB97XD/6-311G(d,p) %K scrf=(cpcm, %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare