Gaussian Job Archive for C3H6I2Zn
Henry S. Rzepa
10.6084/m9.figshare.1270384.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C3H6I2Zn/1270384
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2014-12-13 17:24:26
InChI=1S/C2H4.CH2.2HI.Zn/c1-2;;;;/h1-2H2;1H2;2*1H;/q;;;;+2/p-2
wB97XD/Gen
pseudo=read
opt(calcfc,ts,noeigentest,cartesian)
Freq
RwB97XD/ChkBas
GenChk
SCRF=Check
Guess=TCheck
Geom=AllCheck
#N
C3H6I2Zn
C=C.[CH2][Zn](I)I
InChIKey=VLSKZBWWEMFOHI-UHFFFAOYSA-L
scr
Organic Chemistry