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.