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Gaussian Job Archive for C16H17AlN2O2S
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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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-Nc1([S@@](N=Cc2ccccc2)O[Al@@](C)(OC)[N][C])ccccc1C16H17AlN2O2Sirc(calcfc,recalc=10,maxpoints=150,maxcycle=150,tight,stepsize=5)wbOrganic Chemistry
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