10.6084/m9.figshare.97276.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C13H14N2O6
figshare
2012
InChI=1S/C13H9N2O4.2H2O.H/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19;;;/h1-4H,5-6H2,(H,14,16,17);2*1H2;
scrf(cpcm,solvent=water)
wB97XD/6-311G(d,p)
fr
rwb97xd/6-311G(d,p)
GenChk
SCRF=Check
Guess=TCheck
Geom=AllCheck
#N
C13H14N2O6
O=C1NC(=O)CC[C]1N1C(=O)c2c(C1=O)cccc2.O.O.[H]
InChIKey=DNVPRNLVHQRYCB-UHFFFAOYSA-N
opt(calcfc,ts,noeigentes
Organic Chemistry
2012-11-08 20:38:07
Dataset
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C13H14N2O6/97276
Archive of work produced using the resources of the Imperial College High Performance Computing Service.