TY - DATA T1 - Gaussian Job Archive for C13H14N2O6 PY - 2012/11/08 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C13H14N2O6/97276 DO - 10.6084/m9.figshare.97276.v1 L4 - https://ndownloader.figshare.com/files/143041 L4 - https://ndownloader.figshare.com/files/143042 L4 - https://ndownloader.figshare.com/files/143043 L4 - https://ndownloader.figshare.com/files/143044 L4 - https://ndownloader.figshare.com/files/143045 KW - 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; KW - scrf(cpcm,solvent=water) KW - wB97XD/6-311G(d,p) KW - fr KW - rwb97xd/6-311G(d,p) KW - GenChk KW - SCRF=Check KW - Guess=TCheck KW - Geom=AllCheck KW - #N KW - C13H14N2O6 KW - O=C1NC(=O)CC[C]1N1C(=O)c2c(C1=O)cccc2.O.O.[H] KW - InChIKey=DNVPRNLVHQRYCB-UHFFFAOYSA-N KW - opt(calcfc,ts,noeigentes KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -