%0 Generic %A Rzepa, Henry S. %D 2012 %T Gaussian Job Archive for C15H26O9Ti %U https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C15H26O9Ti/103901 %R 10.6084/m9.figshare.103901.v1 %2 https://ndownloader.figshare.com/files/231521 %2 https://ndownloader.figshare.com/files/231522 %2 https://ndownloader.figshare.com/files/231523 %2 https://ndownloader.figshare.com/files/231524 %2 https://ndownloader.figshare.com/files/231525 %K InChI=1S/C8H12O6.C4H9O.C3H5O.O.Ti/c1-3-13-7(11)5(9)6(10)8(12)14-4-2;1-4(2,3)5;1-2-3-4;;/h5-6H,3-4H2,1-2H3;1-3H3;2H,1,3H2;;/q-2;2*-1;;+4/t5-,6-;;;;/m1..../s1 %K wB97XD/6-311G(d,p) %K opt(calcfc,ts,noeigentest,cartesian) %K fr %K rwb97xd/6-311G(d,p) %K GenChk %K SCRF=Check %K Guess=TCheck %K Geom=AllCheck %K #N %K C15H26O9Ti %K [C@@H]1([C@@H](O[Ti](O1)([O])(OC(C)(C)C)OCC=C)C(=O)OCC)C(=O)OCC %K InChIKey=PIGLOXFCBDJTSJ-NDSUJOINSA-N %K scrf(cpcm,so %K Organic Chemistry %X Archive of work produced using the resources of the Imperial College High Performance Computing Service. %I figshare