TY - DATA T1 - Gaussian Job Archive for C18H23NO3 PY - 2013/10/05 AU - Nicholas Mason UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C18H23NO3/806261 DO - 10.6084/m9.figshare.806261.v1 L4 - https://ndownloader.figshare.com/files/1213407 L4 - https://ndownloader.figshare.com/files/1213408 L4 - https://ndownloader.figshare.com/files/1213409 L4 - https://ndownloader.figshare.com/files/1213410 L4 - https://ndownloader.figshare.com/files/1213411 KW - 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 KW - InChIKey=KQPDMUAGXCXOOH-PPHPATTJSA-N KW - OC(=O)[C@@H]1CCCN1[C]1[CH]CCCC1.[CH]([O])c1ccccc1 KW - C18H23NO3 KW - b3lyp/6-31G* KW - scrf=(cpcm,solvent=dimethylsulfoxide) KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -