TY - DATA T1 - Gaussian Job Archive for C5H3NO2S PY - 2012/11/16 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C5H3NO2S/97635 DO - 10.6084/m9.figshare.97635.v1 L4 - https://ndownloader.figshare.com/files/223902 L4 - https://ndownloader.figshare.com/files/223903 L4 - https://ndownloader.figshare.com/files/223904 L4 - https://ndownloader.figshare.com/files/223905 L4 - https://ndownloader.figshare.com/files/223906 KW - InChI=1S/C2H3N.C2S.CO2/c2*1-2-3;2-1-3/h1H3;; KW - InChIKey=QBBPYHCWZZPPAX-UHFFFAOYSA-N KW - C(#N)C.[C][C][S].C(=O)=O KW - C5H3NO2S KW - rwb97xd/6-311G(d,p) KW - Freq KW - integral=grid=ultrafine KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -