Gaussian Job Archive for C3H6O3W
Henry S. Rzepa
10.6084/m9.figshare.96369.v1
https://figshare.com/articles/dataset/Gaussian_Job_Archive_for_C3H6O3W/96369
Archive of work produced using the resources of the Imperial College High Performance Computing Service.
2012-10-10 18:26:57
InChI=1S/C3H3.3H2O.W/c1-3-2;;;;/h1-3H;3*1H2;/q;;;;+3/p-3
wB97XD/Gen
opt(calcall,cartesian)
scf=(fermi,maxcycles=512,vshift=
pseudo=read
integral=grid=ultrafine
C3H6O3W
C1=C[CH][W]1(O)(O)O
InChIKey=ZJXRGJCZRHCYLA-UHFFFAOYSA-K
scrf=(cpcm,solvent=dichloromethane
Organic Chemistry