%0 Generic %A Harvey, M J %D 2012 %T Gaussian Job Archive for C6H5NO %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H5NO/93083 %R 10.6084/m9.figshare.93083.v1 %2 https://ndownloader.figshare.com/files/94735 %2 https://ndownloader.figshare.com/files/94736 %2 https://ndownloader.figshare.com/files/94737 %2 https://ndownloader.figshare.com/files/94738 %2 https://ndownloader.figshare.com/files/94739 %2 https://ndownloader.figshare.com/files/94740 %K InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H %K Freq %K wB97XD/6-311G(d,p) %K opt %K fr %K rwb97xd/6-311G(d,p) %K GenChk %K SCRF=Check %K Guess=TCheck %K Geom=AllCheck %K #N %K C6H5NO %K c1c(cccc1)[N][O] %K InChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N %K output=wfn %K Organic Chemistry %X Gaussian Job Archive %I figshare