Gaussian Job Archive for C18H23NO3 Nicholas Mason 10.6084/m9.figshare.806264.v1 https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C18H23NO3/806264 Archive of work produced using the resources of the Imperial College High Performance Computing Service. 2013-10-05 22:17:03 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 O=C([O])[C@@H]1CCCN1[C]1[CH]CCCC1.[CH](O)c1ccccc1 C18H23NO3 b3lyp/6-31G* scrf=(cpcm,solvent=dimethylsulfoxide) scrf=(cpcm,solvent=DiMethylSulfoxide)\\2-HoukListInterA Organic Chemistry