10.6084/m9.figshare.96314.v1
Henry S. Rzepa
Henry S.
Rzepa
Gaussian Job Archive for C16H17AlN2O2S
figshare
2012
InChI=1S/C13H11NOS.CN.CH3O.CH3.Al/c15-16(13-9-5-2-6-10-13)14-11-12-7-3-1-4-8-12;2*1-2;;/h1-11H;;1H3;1H3;/q-1;;-1;;+2/b14-11+;;;;
InChIKey=QEDPCXUAWFAQBI-KJERPTQJSA-N
c1([S@@](N=Cc2ccccc2)O[Al@@](C)(OC)[N][C])ccccc1
C16H17AlN2O2S
irc(calcfc,recalc=10,maxpoints=150,maxcycle=150,tight,stepsize=5)
wb
Organic Chemistry
2012-10-05 07:26:50
Dataset
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C16H17AlN2O2S/96314
Archive of work produced using the resources of the Imperial College High Performance Computing Service.