TY - DATA T1 - Gaussian Job Archive for C7H7NO2S2 PY - 2012/11/19 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C7H7NO2S2/97745 DO - 10.6084/m9.figshare.97745.v1 L4 - https://ndownloader.figshare.com/files/224131 L4 - https://ndownloader.figshare.com/files/224132 L4 - https://ndownloader.figshare.com/files/224133 L4 - https://ndownloader.figshare.com/files/224134 L4 - https://ndownloader.figshare.com/files/224135 KW - InChI=1S/C7H7NO2S2/c1-4(8)5(6(9)10)7-11-2-3-12-7/h2-3H2,1H3 KW - InChIKey=NVMALQPLEVZGQS-UHFFFAOYSA-N KW - C(=[N])([C]([C]1SCCS1)C(=O)[O])C KW - C7H7NO2S2 KW - opt(calcall,ts,noeigentest) KW - rwb97xd/6-311G(d,p) KW - integral=grid=ultraf KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -