Gaussian Job Archive for C6H20O8
Henry S. Rzepa
10.6084/m9.figshare.1604873.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C6H20O8/1604873
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2015-11-17 17:23:22
InChI=1S/C4H9O2.C2H3O2.4H2O/c1-6-4-2-3-5;1-2(3)4;;;;/h5H,1-4H2;1H3;4*1H2
InChIKey=WRWWNUULQWGNGA-UHFFFAOYSA-N
C(CCO)O[CH2].O.[O]C(=O)C.O.O.O
C6H20O8
opt(calcall,ts,noeigentest,cartesian)
wB97XD/6-311G(d,p)
scrf=(cpcm,
Organic Chemistry