TY - DATA T1 - Gaussian Job Archive for C15H26O9Ti PY - 2012/12/12 AU - Henry S. Rzepa UR - https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C15H26O9Ti/103900 DO - 10.6084/m9.figshare.103900.v1 L4 - https://ndownloader.figshare.com/files/231516 L4 - https://ndownloader.figshare.com/files/231517 L4 - https://ndownloader.figshare.com/files/231518 L4 - https://ndownloader.figshare.com/files/231519 L4 - https://ndownloader.figshare.com/files/231520 KW - 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 KW - wB97XD/6-311G(d,p) KW - opt(calcfc,ts,noeigentest,cartesian) KW - fr KW - rwb97xd/6-311G(d,p) KW - GenChk KW - SCRF=Check KW - Guess=TCheck KW - Geom=AllCheck KW - #N KW - C15H26O9Ti KW - [C@@H]1([C@@H](O[Ti](O1)([O])(OC(C)(C)C)OCC=C)C(=O)OCC)C(=O)OCC KW - InChIKey=PIGLOXFCBDJTSJ-NDSUJOINSA-N KW - scrf(cpcm,so KW - Organic Chemistry N2 - Archive of work produced using the resources of the Imperial College High Performance Computing Service. ER -