%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C13H14N2O6 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C13H14N2O6/97276 %R 10.6084/m9.figshare.97276.v1 %2 https://ndownloader.figshare.com/files/143041 %2 https://ndownloader.figshare.com/files/143042 %2 https://ndownloader.figshare.com/files/143043 %2 https://ndownloader.figshare.com/files/143044 %2 https://ndownloader.figshare.com/files/143045 %K 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; %K scrf(cpcm,solvent=water) %K wB97XD/6-311G(d,p) %K fr %K rwb97xd/6-311G(d,p) %K GenChk %K SCRF=Check %K Guess=TCheck %K Geom=AllCheck %K #N %K C13H14N2O6 %K O=C1NC(=O)CC[C]1N1C(=O)c2c(C1=O)cccc2.O.O.[H] %K InChIKey=DNVPRNLVHQRYCB-UHFFFAOYSA-N %K opt(calcfc,ts,noeigentes %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare