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Gaussian Job Archive for C18H23NO3

dataset

posted on 05.10.2013, 22:16 authored 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/C18H23NO3/c20-17(13-7-2-1-3-8-13)14-9-4-5-10-15(14)19-12-6-11-16(19)18(21)22/h1-3,7-8,14,16-17H,4-6,9-12H2,(H,21,22)/t14-,16+,17+/m1/s1 InChIKey=MXUBYDDRKJXKOB-PVAVHDDUSA-N [C@H]([C@H]1[C](N2[C@@H](CCC2)C(=O)O)CCCC1)([O])c1ccccc1 C18H23NO3 b3lyp/6-31G*scrf=(cpcm,solvent=dimethylsulfoxide)

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