10.6084/m9.figshare.93083.v1 M J Harvey M J Harvey Gaussian Job Archive for C6H5NO figshare 2012 InChI=1S/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H Freq wB97XD/6-311G(d,p) opt fr rwb97xd/6-311G(d,p) GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C6H5NO c1c(cccc1)[N][O] InChIKey=NLRKCXQQSUWLCH-UHFFFAOYSA-N output=wfn Organic Chemistry 2012-07-20 16:07:24 Dataset https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H5NO/93083 Gaussian Job Archive