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