%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C5H3NO2S %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C5H3NO2S/97737 %R 10.6084/m9.figshare.97737.v1 %2 https://ndownloader.figshare.com/files/224092 %2 https://ndownloader.figshare.com/files/224093 %2 https://ndownloader.figshare.com/files/224094 %2 https://ndownloader.figshare.com/files/224095 %2 https://ndownloader.figshare.com/files/224096 %K InChI=1S/C4H3NS.CO2/c1-3-4(2-6)5-3;2-1-3/h1H3; %K InChIKey=QFMNHZOVIXWNFB-UHFFFAOYSA-N %K C1(=C([N]1)[C][S])C.C(=O)=O %K C5H3NO2S %K rwb97xd/6-311G(d,p) %K irc(maxpoints=250,maxcycle=40,calcall,maxcycle=4 %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare