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Gaussian Job Archive for C18H23NO3

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posted on 2013-10-17, 10:38 authored by Henry S. RzepaHenry S. Rzepa
Archive of work produced using the resources of the Imperial College High Performance Computing Service.

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    InChI=1/C11H19NO2.C7H6O/c13-11(14)10-7-4-8-12(10)9-5-2-1-3-6-9;8-6-7-4-2-1-3-5-7/h9-10H,1-8H2,(H,13,14);1-6H/t10-;/m0./s1InChIKey=HGYWSBQDPPBGLU-PPHPATTJSA-NOC([C@H]1[N@@](CCC1)[C@@H]1CCCCC1)=O.C(=O)c1ccccc1C18H23NO3Freqmp2=fc/6-31g(d,p)scrf=(cpcm,solvent=dimethylsulfoxide)Organic Chemistry

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