TY - DATA T1 - Gaussian Job Archive for C11H18Cl2Na2O5S PY - 2012/07/21 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C11H18Cl2Na2O5S/93096 DO - 10.6084/m9.figshare.93096.v1 L4 - https://ndownloader.figshare.com/files/94796 L4 - https://ndownloader.figshare.com/files/94797 L4 - https://ndownloader.figshare.com/files/94798 L4 - https://ndownloader.figshare.com/files/94799 KW - InChI=1S/C11H11ClOS.Cl.2Na.4H2O.H/c1-8-3-5-10(6-4-8)14-11(12)7-9(2)13;;;;;;;;/h3-7H,1-2H3;;;;4*1H2;/q;;;+1;;;;;/p-1/b11-7-;;;;;;;; KW - InChIKey=GVIYSMOYFNELEG-RLFQWTBJSA-M KW - c1(ccc(cc1)SC(=CC(=O)C)Cl)C.[Cl].O[Na].O.[Na].O.O KW - C11H18Cl2Na2O5S KW - rb3lyp/6-31+g(d,p) KW - irc=(maxpoints=150,recalc=10,calcfc,maxcycle=50,t KW - Organic Chemistry N2 - Gaussian Job Archive ER -