Rzepa, Henry S. Gaussian Job Archive for C12H12 Archive of work produced using the resources of the Imperial College High Performance Computing Service. InChI=1S/C12H12/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5+,8-6+,9-7?,10-8?,11-9-,12-10-,12-11-;Freq;opt(calcfc,ts,noeigentest);wB97XD/6-311G(d,p);fr;rwb97xd/6-311G(d,p);GenChk;SCRF=Check;Guess=TCheck;Geom=AllCheck;#N;C12H12;[CH]1C=CC=C[CH]C=C[CH][CH]C=C1;InChIKey=KWULAWFQRPFWEH-HZHPCEBCSA-N;output=wfn;Organic Chemistry 2012-11-29
    https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C12H12/99879
10.6084/m9.figshare.99879.v1