10.6084/m9.figshare.97974.v1 Henry S. Rzepa Henry S. Rzepa Gaussian Job Archive for C11H9NO2 figshare 2012 InChI=1S/C11H9NO2/c1-8-12-10(11(13)14-8)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+ InChIKey=BWQBTJRPSDVWIR-JXMROGBWSA-N C1(=NC(=Cc2ccccc2)C(=O)O1)C C11H9NO2 wB97XD/6-311G(d,p) irc=(maxpoints=150,calcall,maxcycle=40,tight,cart Organic Chemistry 2012-11-23 14:46:10 Dataset https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C11H9NO2/97974 Archive of work produced using the resources of the Imperial College High Performance Computing Service.