10.6084/m9.figshare.103122.v1 Henry S. Rzepa Henry S. Rzepa Gaussian Job Archive for C12H9NO2S2 figshare 2012 InChI=1S/C12H9NO2S2/c14-11-9(12-16-6-7-17-12)10(13-15-11)8-4-2-1-3-5-8/h1-5H,6-7H2 InChIKey=DDUODNASVJFNPY-UHFFFAOYSA-N C1(=NOC(=O)C1=C1SCCS1)c1ccccc1 C12H9NO2S2 wB97XD/6-311G(d,p) integral=grid=ultrafine irc=(maxpoints=150,calcfc Organic Chemistry 2012-12-06 09:12:20 Dataset https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C12H9NO2S2/103122 Archive of work produced using the resources of the Imperial College High Performance Computing Service.