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Gaussian Job Archive for C20H22BrCl2NO5
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
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InChI=1/C13H17BrClNO2.C7H5ClO3/c1-8-3-2-4-10(14)12-6-11(15)13(18-12)5-9(7-16)17-8;8-6-3-1-2-5(4-6)7(9)11-10/h2-3,8-13H,4-6H2,1H3;1-4,10H/b3-2+;/t8-,9+,10-,11+,12-,13+;/m0./s1wB97XD/6-311G(d,p)Freqopt(calcfc,ts,noeigentest)frrwb97xd/6-311G(d,p)GenChkSCRF=CheckGuess=TCheckGeom=AllCheck#NC20H22BrCl2NO5O1[C@@H](C#N)C[C@H]2O[C@H]([C@@H](Br)CC=C[C@@H]1C)C[C@H]2Cl.OOC(=O)c1cc(Cl)ccc1InChIKey=OWQGFPDHBQDBQO-XPEXMRGXSA-Nscrf=(cpcm,solvenOrganic Chemistry
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