TY - DATA T1 - Gaussian Job Archive for C17H26IMgN2O3(1+) PY - 2012/10/02 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C17H26IMgN2O3_1_/96211 DO - 10.6084/m9.figshare.96211.v1 L4 - https://ndownloader.figshare.com/files/100301 L4 - https://ndownloader.figshare.com/files/100302 L4 - https://ndownloader.figshare.com/files/100303 L4 - https://ndownloader.figshare.com/files/100304 L4 - https://ndownloader.figshare.com/files/100305 KW - InChI=1S/C12H16N2O2.C4H8O.CH3.I.Mg.H/c1-13-6-3-5-10-11(15)14-7-2-4-9(14)8-16-12(10)13;1-2-4-5-3-1;;;;/h3,6,9H,2,4-5,7-8H2,1H3;1-4H2;1H3;;;/q-1;;;;+1;/t9-;;;;;/m0...../s1 KW - InChIKey=LREGSTZGXXTDPW-SADGAIANSA-N KW - C1CCN2[C@@H]1COC1=C([C]2O[Mg])CC=CN1C.[CH3].[I].O1CCCC1 KW - C17H26IMgN2O3(1+) KW - wB97XD/Gen KW - opt(calcall,ts,noeigentest,cartesian) KW - scrf(cpcm,solvent=t KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -