%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C6H5NO %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H5NO/94132 %R 10.6084/m9.figshare.94132.v1 %2 https://ndownloader.figshare.com/files/96299 %2 https://ndownloader.figshare.com/files/96300 %2 https://ndownloader.figshare.com/files/96301 %2 https://ndownloader.figshare.com/files/96302 %2 https://ndownloader.figshare.com/files/96303 %K InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H %K InChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N %K c1cc(ccc1)N=O %K C6H5NO %K opt %K b3lyp/6-311g(d,p) %K output=wfn %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare