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Gaussian Job Archive for C18H23NO3

dataset posted on 2013-07-25, 16:44 authored by Nicholas Mason

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

History

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Keywords

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 b3lyp/TZVP opt=(calcfc,ts,noeigentest,tight)Freq\\Cycl Freq RB3LYP/TZVP GenChk SCRF=Check Guess=TCheck Geom=AllCheck #P C18H23NO3 [CH](c1ccccc1)O.C1[C@H](N([C]2[CH]CCCC2)CC1)C(=O)[O]InChIKey=ASDIUXRTGCHHNU-PPHPATTJSA-N int=grid=ultrafin Organic Chemistry

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CC BY 4.0

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