%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C7H7NO2S2 %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H7NO2S2/97982 %R 10.6084/m9.figshare.97982.v1 %2 https://ndownloader.figshare.com/files/224479 %2 https://ndownloader.figshare.com/files/224480 %2 https://ndownloader.figshare.com/files/224481 %2 https://ndownloader.figshare.com/files/224482 %2 https://ndownloader.figshare.com/files/224483 %K InChI=1S/C4H4S2.C2H3N.CO2/c1-4-5-2-3-6-4;1-2-3;2-1-3/h2-3H2;1H3; %K InChIKey=BQFGOZBWHQJTMW-UHFFFAOYSA-N %K C(#N)C.[C]=C1SCCS1.C(=O)=O %K C7H7NO2S2 %K opt=(calcall,ts,noeigentest,cartesian) %K rwb97xd/6-311G(d,p) %K # %K integra %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare