TY - DATA T1 - Gaussian Job Archive for C10H5NO2S PY - 2012/11/19 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C10H5NO2S/97738 DO - 10.6084/m9.figshare.97738.v1 L4 - https://ndownloader.figshare.com/files/224097 L4 - https://ndownloader.figshare.com/files/224098 L4 - https://ndownloader.figshare.com/files/224099 L4 - https://ndownloader.figshare.com/files/224100 L4 - https://ndownloader.figshare.com/files/224101 KW - InChI=1S/C9H5NS.CO2/c11-7-6-10-8-9-4-2-1-3-5-9;2-1-3/h1-5H; KW - InChIKey=NFBSCVXQEOCBMT-UHFFFAOYSA-N KW - [C]([N]C#C[S])c1ccccc1.C(=O)=O KW - C10H5NO2S KW - rwb97xd/6-311G(d,p) KW - opt(calcall,ts,noeigentest) KW - integral=grid=ultraf KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -