Gaussian Job Archive for C15H26O9Ti Henry S. Rzepa 10.6084/m9.figshare.103900.v1 https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C15H26O9Ti/103900 Archive of work produced using the resources of the Imperial College High Performance Computing Service. 2012-12-12 07:19:23 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 wB97XD/6-311G(d,p) opt(calcfc,ts,noeigentest,cartesian) fr rwb97xd/6-311G(d,p) GenChk SCRF=Check Guess=TCheck Geom=AllCheck #N C15H26O9Ti [C@@H]1([C@@H](O[Ti](O1)([O])(OC(C)(C)C)OCC=C)C(=O)OCC)C(=O)OCC InChIKey=PIGLOXFCBDJTSJ-NDSUJOINSA-N scrf(cpcm,so Organic Chemistry