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Gaussian Job Archive for C18H23NO3

dataset

posted on 2013-11-11, 09:32 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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Organic chemistry not elsewhere classified

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InChI=1S/C11H16NO2.C7H7O/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;1-6,8H/t10-;/m0./s1 InChIKey=ASDIUXRTGCHHNU-PPHPATTJSA-N [CH](O)c1ccccc1.C1C[C]([CH]CC1)N1[C@@H](CCC1)C(=O)[O]C18H23NO3 b3lyp/TZVP int=grid=ultrafine EmpiricalDispersion=GD3 scrf=(cpcm,sol Organic Chemistry

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