10.6084/m9.figshare.106337.v1 Henry S. Rzepa Henry S. Rzepa Gaussian Job Archive for C12H14Cl2N2 figshare 2013 InChI=1S/2C6H7N.2Cl/c2*7-6-4-2-1-3-5-6;;/h2*1-5H,7H2;; wB97XD/6-311G(d,p) Freq opt(calcfc,ts,noeigentest) fr rwb97xd/6-311G(d,p) GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C12H14Cl2N2 Nc1ccccc1.Nc1ccccc1.[Cl].[Cl] InChIKey=JCLDJYYIBZKWSQ-UHFFFAOYSA-N scrf=(cpcm,solven Organic Chemistry 2013-01-08 12:57:28 Dataset https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C12H14Cl2N2/106337 Archive of work produced using the resources of the Imperial College High Performance Computing Service.