10.6084/m9.figshare.96983.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C9H13F3O3S
figshare
2012
InChI=1S/C8H13.CF3O3S/c1-6-3-4-7-5-8(6,7)2;2-1(3,4)8(5,6)7/h7H,3-5H2,1-2H3;/t7-,8-;/m1./s1
InChIKey=OPBZXKMZEGRKPV-SCLLHFNJSA-N
[C]1([C@]2(C[C@H]2CC1)C)C.C(F)(F)(F)S(=O)(=O)[O]
C9H13F3O3S
irc(calcall,maxpoints=150,maxcycle=40,tight,cartesian,stepsize=15,lq
Organic Chemistry
2012-10-31 14:36:51
Dataset
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H13F3O3S/96983
Archive of work produced using the resources of the Imperial College High Performance Computing Service.