Gaussian Job Archive for CsF3
Henry S. Rzepa
10.6084/m9.figshare.861038.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_CsF3/861038
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2013-11-23 20:21:06
InChI=1S/Cs.FH.2F/h;1H;;/q+1;;;/p-1
InChIKey=MISFFOMKMJWRAJ-UHFFFAOYSA-M
F[Cs].[F].[F]
csf3
wB97XD/Gen
integral=grid=ultrafine
#
irc(reverse,calcall,maxpoints=1
Organic Chemistry