%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C10H5NO2S %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C10H5NO2S/97636 %R 10.6084/m9.figshare.97636.v1 %2 https://ndownloader.figshare.com/files/223907 %2 https://ndownloader.figshare.com/files/223908 %2 https://ndownloader.figshare.com/files/223909 %2 https://ndownloader.figshare.com/files/223910 %2 https://ndownloader.figshare.com/files/223911 %K InChI=1S/C10H5NO2S/c11-9(8(6-14)10(12)13)7-4-2-1-3-5-7/h1-5H %K InChIKey=HMOMZFGTTXKHAA-UHFFFAOYSA-N %K C(=[N])([C](C(=O)[O])C#[S])c1ccccc1 %K C10H5NO2S %K rwb97xd/6-311G(d,p) %K opt(calcall,ts,noeigentest) %K integral=grid=ultraf %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare