TY - DATA T1 - Gaussian Job Archive for C7H7NO2S2 PY - 2012/11/23 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H7NO2S2/97982 DO - 10.6084/m9.figshare.97982.v1 L4 - https://ndownloader.figshare.com/files/224479 L4 - https://ndownloader.figshare.com/files/224480 L4 - https://ndownloader.figshare.com/files/224481 L4 - https://ndownloader.figshare.com/files/224482 L4 - https://ndownloader.figshare.com/files/224483 KW - InChI=1S/C4H4S2.C2H3N.CO2/c1-4-5-2-3-6-4;1-2-3;2-1-3/h2-3H2;1H3; KW - InChIKey=BQFGOZBWHQJTMW-UHFFFAOYSA-N KW - C(#N)C.[C]=C1SCCS1.C(=O)=O KW - C7H7NO2S2 KW - opt=(calcall,ts,noeigentest,cartesian) KW - rwb97xd/6-311G(d,p) KW - # KW - integra KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -