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