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Gaussian Job Archive for C18H23NO3

dataset

posted on 05.10.2013, 22:16 by Nicholas MasonNicholas Mason

Archive of work produced using the resources of the Imperial College High Performance Computing Service.

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Organic Chemistry

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InChI=1S/C11H17NO2.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/h5,10H,1-4,6-8H2,(H,13,14);1-6H/t10-;/m0./s1 InChIKey=KQPDMUAGXCXOOH-PPHPATTJSA-N [CH]([O])c1ccccc1.C1C[C]([CH]CC1)N1[C@@H](CCC1)C(=O)O C18H23NO3 b3lyp/6-31G*scrf=(cpcm,solvent=dimethylsulfoxide)

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