%0 Generic %A Rzepa, Henry S. %D 2015 %T Gaussian Job Archive for C7H13F3O5 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H13F3O5/1601890 %R 10.6084/m9.figshare.1601890.v1 %2 https://ndownloader.figshare.com/files/2438955 %2 https://ndownloader.figshare.com/files/2438956 %2 https://ndownloader.figshare.com/files/2438957 %2 https://ndownloader.figshare.com/files/2438958 %2 https://ndownloader.figshare.com/files/2438959 %K InChI=1/C5H9F3O2.C2H4O2.H2O/c1-10-3-4(2-9)5(6,7)8;1-2(3)4;/h4,9H,2-3H2,1H3;1H3,(H,3,4);1H2/t4-;;/m1../s1 %K InChIKey=PNLXRDWAGVXPJM-RZFWHQLPSA-N %K C([C@H](C(F)(F)F)CO)OC.O.O=C(C)O %K C7H13F3O5 %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