10.6084/m9.figshare.1602775.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C6H13F5O5S
figshare
2015
InChI=1S/C4H8F5O2S.C2H3O2.H2O/c1-11-3-4(2-10)12(5,6,7,8)9;1-2(3)4;/h4,10H,1-3H2;1H3;1H2/t4-;;/m1../s1
wB97XD/6-311G(d,p)
Freq
opt=(calcfc,ts,noeigentest)
fr
rwb97xd/6-311G(d,p)
GenChk
SCRF=Check
Guess=TCheck
Geom=AllCheck
#N
C6H13F5O5S
C([C@@H](CO)S(F)(F)(F)(F)F)O[CH2].O.O=C(C)[O]
InChIKey=CJIFNPZQKZYQJL-RZFWHQLPSA-N
scrf=(cpcm,solve
Organic Chemistry
2015-11-15 07:48:49
Dataset
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H13F5O5S/1602775
Archive of work produced using the resources of the Imperial College High Performance Computing Service.