TY - DATA T1 - Gaussian Job Archive for C11H9NO2 PY - 2012/11/16 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C11H9NO2/97641 DO - 10.6084/m9.figshare.97641.v1 L4 - https://ndownloader.figshare.com/files/223932 L4 - https://ndownloader.figshare.com/files/223933 L4 - https://ndownloader.figshare.com/files/223934 L4 - https://ndownloader.figshare.com/files/223935 L4 - https://ndownloader.figshare.com/files/223936 KW - InChI=1S/C11H9NO2/c1-8(12)10(11(13)14)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7- KW - InChIKey=CFJGDUUCXLGMQP-YFHOEESVSA-N KW - C(=[N])([C]([CH]c1ccccc1)C(=O)[O])C KW - C11H9NO2 KW - rwb97xd/6-311G(d,p) KW - irc=(maxpoints=150,recalc=4,calcfc,maxcycle=40,t KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -