Gaussian Job Archive for C12H12 Henry S. Rzepa 10.6084/m9.figshare.99879.v1 https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C12H12/99879 Archive of work produced using the resources of the Imperial College High Performance Computing Service. 2012-11-29 15:14:34 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