TY - DATA T1 - Gaussian Job Archive for C8H13ClN2O4 PY - 2015/11/28 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C8H13ClN2O4/1613442 DO - 10.6084/m9.figshare.1613442.v1 L4 - https://ndownloader.figshare.com/files/2593424 L4 - https://ndownloader.figshare.com/files/2593425 L4 - https://ndownloader.figshare.com/files/2593426 L4 - https://ndownloader.figshare.com/files/2593427 L4 - https://ndownloader.figshare.com/files/2593428 KW - InChI=1S/C8H13N2O4.Cl/c9-10-7-3-1-6(12)14-5(3)2-4(11)8(7)13;/h3-8,11-13H,1-2H2;/t3-,4-,5-,6-,7-,8-;/m1./s1 KW - InChIKey=FONNGUZMZSNFNR-YEIVJAOWSA-N KW - [C@@H]1([C@H]([C@@H]([C@H]2[C@@H](C1)O[C@H](C2)O)[N][N])O)O.[Cl] KW - C8H13ClN2O4 KW - opt=(calcall,ts,noeigentest,cartesian) KW - wB97XD/6-311G(d,p) KW - scrf=(cpcm KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -