TY - DATA T1 - Gaussian Job Archive for C6H16ClNO5 PY - 2015/11/13 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H16ClNO5/1600904 DO - 10.6084/m9.figshare.1600904.v1 L4 - https://ndownloader.figshare.com/files/2437570 L4 - https://ndownloader.figshare.com/files/2437571 L4 - https://ndownloader.figshare.com/files/2437572 L4 - https://ndownloader.figshare.com/files/2437573 L4 - https://ndownloader.figshare.com/files/2437574 KW - InChI=1S/C4H10NO2.C2H4O2.Cl.H2O/c5-4-1-6-3-7-2-4;1-2(3)4;;/h4H,1-3H2,5H3;1H3,(H,3,4);;1H2 KW - InChIKey=ZTPOPQJVDVOLPO-UHFFFAOYSA-N KW - C1C(COCO1)[NH3].O.O=C(C)O.[Cl] KW - C6H16ClNO5 KW - IRC=(maxpoints=200,recalc=5,calcfc,maxcycle=40,tight,cartesian,lqa,s KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -