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.