10.6084/m9.figshare.97742.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C9H18O6
figshare
2012
InChI=1S/C9H18O6/c1-7(2,10)12-14-9(5,6)15-13-8(3,4)11/h1-6H3
opt(calcfc,ts,noeigentest,cartesian)
fr
rwb97xd/6-311G(d,p)
GenChk
SCRF=Check
Guess=TCheck
Geom=AllCheck
#N
C9H18O6
C(OOC(OOC([O])(C)C)(C)C)([O])(C)C
InChIKey=YFELZLLCOPCRAO-UHFFFAOYSA-N
Freq
Organic Chemistry
2012-11-19 13:33:45
Dataset
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C9H18O6/97742
Archive of work produced using the resources of the Imperial College High Performance Computing Service.