10.6084/m9.figshare.99879.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C12H12
figshare
2012
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 15:14:34
Dataset
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.