Gaussian Job Archive for C9H13F3O3S Henry S. Rzepa 10.6084/m9.figshare.96984.v1 https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H13F3O3S/96984 Archive of work produced using the resources of the Imperial College High Performance Computing Service. 2012-10-31 14:36:51 InChI=1S/C8H13.CF3O3S/c1-7-5-3-4-6-8(7)2;2-1(3,4)8(5,6)7/h3H,4-6H2,1-2H3; InChIKey=OJONDLBWUYRBMP-UHFFFAOYSA-N C1(=C(C[CH]CC1)C)C.C(F)(F)(F)S(=O)(=O)[O] C9H13F3O3S opt=(calcall,ts,noeigentest) wB97XD/6-31G(d,p) # scrf=(cpcm,solvent= Organic Chemistry